CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-345.003754
Energy at 298.15K	-345.020682
HF Energy	-345.003754
Nuclear repulsion energy	423.767633

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2961	2926	0.00
2	A₁'	1436	1418	0.00
3	A₁'	1299	1283	0.00
4	A₁'	936	925	0.00
5	A₁'	797	787	0.00
6	A₁'	589	582	0.00
7	A₁"	2988	2952	0.00
8	A₁"	1219	1205	0.00
9	A₁"	990	978	0.00
10	A₁"	101	100	0.00
11	A₂'	3010	2973	0.00
12	A₂'	1155	1141	0.00
13	A₂'	787	777	0.00
14	A₂"	2949	2914	116.29
15	A₂"	1433	1415	7.65
16	A₂"	1329	1313	3.32
17	A₂"	971	959	20.79
18	A₂"	745	736	61.37
19	E'	3014	2978	89.93
19	E'	3014	2978	89.94
20	E'	2956	2920	125.76
20	E'	2956	2920	125.80
21	E'	1434	1417	12.75
21	E'	1434	1417	12.76
22	E'	1307	1291	8.61
22	E'	1307	1291	8.61
23	E'	1272	1256	0.26
23	E'	1272	1256	0.26
24	E'	1046	1034	39.29
24	E'	1046	1034	39.29
25	E'	874	864	3.03
25	E'	874	864	3.03
26	E'	802	792	3.38
26	E'	802	792	3.39
27	E'	408	404	0.00
27	E'	408	404	0.00
28	E"	2990	2953	0.00
28	E"	2990	2953	0.00
29	E"	2949	2913	0.00
29	E"	2949	2913	0.00
30	E"	1424	1407	0.00
30	E"	1424	1407	0.00
31	E"	1295	1279	0.00
31	E"	1295	1279	0.00
32	E"	1279	1263	0.00
32	E"	1279	1263	0.00
33	E"	1161	1147	0.00
33	E"	1161	1147	0.00
34	E"	1013	1001	0.00
34	E"	1013	1001	0.00
35	E"	566	559	0.00
35	E"	566	559	0.00
36	E"	327	323	0.00
36	E"	327	323	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38963.9 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 38492.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/Def2TZVPP

A	B	C
0.08848	0.08319	0.08319

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.282
N2	0.000	0.000	-1.282
C3	0.000	1.383	0.783
C4	1.198	-0.691	0.783
C5	-1.198	-0.691	0.783
C6	0.000	1.383	-0.783
C7	-1.198	-0.691	-0.783
C8	1.198	-0.691	-0.783
H9	0.887	1.894	1.186
H10	-0.887	1.894	1.186
H11	1.197	-1.715	1.186
H12	2.084	-0.179	1.186
H13	-2.084	-0.179	1.186
H14	-1.197	-1.715	1.186
H15	-0.887	1.894	-1.186
H16	0.887	1.894	-1.186
H17	-1.197	-1.715	-1.186
H18	-2.084	-0.179	-1.186
H19	2.084	-0.179	-1.186
H20	1.197	-1.715	-1.186

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
N1		2.5643	1.4701	1.4701	1.4701	2.4854	2.4854	2.4854	2.0938	2.0938	2.0938	2.0938	2.0938	2.0938	3.2356	3.2356	3.2356	3.2356	3.2356	3.2356
N2	2.5643		2.4854	2.4854	2.4854	1.4701	1.4701	1.4701	3.2356	3.2356	3.2356	3.2356	3.2356	3.2356	2.0938	2.0938	2.0938	2.0938	2.0938	2.0938
C3	1.4701	2.4854		2.3951	2.3951	1.5662	2.8617	2.8617	1.1004	1.1004	3.3457	2.6353	2.6353	3.3457	2.2198	2.2198	3.8613	3.2651	3.2651	3.8613
C4	1.4701	2.4854	2.3951		2.3951	2.8617	2.8617	1.5662	2.6353	3.3457	1.1004	1.1004	3.3457	2.6353	3.8613	3.2651	3.2651	3.8613	2.2198	2.2198
C5	1.4701	2.4854	2.3951	2.3951		2.8617	1.5662	2.8617	3.3457	2.6353	2.6353	3.3457	1.1004	1.1004	3.2651	3.8613	2.2198	2.2198	3.8613	3.2651
C6	2.4854	1.4701	1.5662	2.8617	2.8617		2.3951	2.3951	2.2198	2.2198	3.8613	3.2651	3.2651	3.8613	1.1004	1.1004	3.3457	2.6353	2.6353	3.3457
C7	2.4854	1.4701	2.8617	2.8617	1.5662	2.3951		2.3951	3.8613	3.2651	3.2651	3.8613	2.2198	2.2198	2.6353	3.3457	1.1004	1.1004	3.3457	2.6353
C8	2.4854	1.4701	2.8617	1.5662	2.8617	2.3951	2.3951		3.2651	3.8613	2.2198	2.2198	3.8613	3.2651	3.3457	2.6353	2.6353	3.3457	1.1004	1.1004
H9	2.0938	3.2356	1.1004	2.6353	3.3457	2.2198	3.8613	3.2651		1.7739	3.6228	2.3939	3.6228	4.1679	2.9627	2.3730	4.7960	4.3307	3.3707	4.3307
H10	2.0938	3.2356	1.1004	3.3457	2.6353	2.2198	3.2651	3.8613	1.7739		4.1679	3.6228	2.3939	3.6228	2.3730	2.9627	4.3307	3.3707	4.3307	4.7960
H11	2.0938	3.2356	3.3457	1.1004	2.6353	3.8613	3.2651	2.2198	3.6228	4.1679		1.7739	3.6228	2.3939	4.7960	4.3307	3.3707	4.3307	2.9627	2.3730
H12	2.0938	3.2356	2.6353	1.1004	3.3457	3.2651	3.8613	2.2198	2.3939	3.6228	1.7739		4.1679	3.6228	4.3307	3.3707	4.3307	4.7960	2.3730	2.9627
H13	2.0938	3.2356	2.6353	3.3457	1.1004	3.2651	2.2198	3.8613	3.6228	2.3939	3.6228	4.1679		1.7739	3.3707	4.3307	2.9627	2.3730	4.7960	4.3307
H14	2.0938	3.2356	3.3457	2.6353	1.1004	3.8613	2.2198	3.2651	4.1679	3.6228	2.3939	3.6228	1.7739		4.3307	4.7960	2.3730	2.9627	4.3307	3.3707
H15	3.2356	2.0938	2.2198	3.8613	3.2651	1.1004	2.6353	3.3457	2.9627	2.3730	4.7960	4.3307	3.3707	4.3307		1.7739	3.6228	2.3939	3.6228	4.1679
H16	3.2356	2.0938	2.2198	3.2651	3.8613	1.1004	3.3457	2.6353	2.3730	2.9627	4.3307	3.3707	4.3307	4.7960	1.7739		4.1679	3.6228	2.3939	3.6228
H17	3.2356	2.0938	3.8613	3.2651	2.2198	3.3457	1.1004	2.6353	4.7960	4.3307	3.3707	4.3307	2.9627	2.3730	3.6228	4.1679		1.7739	3.6228	2.3939
H18	3.2356	2.0938	3.2651	3.8613	2.2198	2.6353	1.1004	3.3457	4.3307	3.3707	4.3307	4.7960	2.3730	2.9627	2.3939	3.6228	1.7739		4.1679	3.6228
H19	3.2356	2.0938	3.2651	2.2198	3.8613	2.6353	3.3457	1.1004	3.3707	4.3307	2.9627	2.3730	4.7960	4.3307	3.6228	2.3939	3.6228	4.1679		1.7739
H20	3.2356	2.0938	3.8613	2.2198	3.2651	3.3457	2.6353	1.1004	4.3307	4.7960	2.3730	2.9627	4.3307	3.3707	4.1679	3.6228	2.3939	3.6228	1.7739

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.844	N1	C3	H9	108.221
N1	C3	H10	108.221	N1	C4	C8	109.844
N1	C4	H11	108.221	N1	C4	H12	108.221
N1	C5	C7	109.844	N1	C5	H13	108.221
N1	C5	H14	108.221	N2	C6	C3	109.844
N2	C6	H15	108.221	N2	C6	H16	108.221
N2	C7	C5	109.844	N2	C7	H17	108.221
N2	C7	H18	108.221	N2	C8	C4	109.844
N2	C8	H19	108.221	N2	C8	H20	108.221
C3	N1	C4	109.096	C3	N1	C5	109.096
C3	C6	H15	111.505	C3	C6	H16	111.505
C4	N1	C5	109.096	C4	C8	H19	111.504
C4	C8	H20	111.505	C5	C6	H15	101.546
C5	C6	H16	151.016	C6	N2	C7	109.096
C6	N2	C8	109.096	C6	C3	H9	111.505
C6	C3	H10	111.505	C7	N2	C8	109.096
C7	C5	H13	111.504	C7	C5	H14	111.505
C8	C4	H11	111.505	C8	C4	H12	111.504
H9	C3	H10	107.417	H11	C4	H12	107.417
H13	C5	H14	107.417	H15	C6	H16	107.417
H17	C7	H18	107.417	H19	C8	H20	107.417

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.096
2	N	-0.096
3	C	-0.084
4	C	-0.084
5	C	-0.084
6	C	-0.084
7	C	-0.084
8	C	-0.084
9	H	0.058
10	H	0.058
11	H	0.058
12	H	0.058
13	H	0.058
14	H	0.058
15	H	0.058
16	H	0.058
17	H	0.058
18	H	0.058
19	H	0.058
20	H	0.058

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.804	0.000	0.000
y	0.000	-47.804	0.000
z	0.000	0.000	-58.094

Traceless
	x	y	z
x	5.145	0.000	0.000
y	0.000	5.145	0.000
z	0.000	0.000	-10.290

Polar
3z²-r²	-20.581
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.962	0.000	0.000
y	0.000	12.962	0.000
z	0.000	0.000	12.025

<r²> (average value of r²) Å²

<r²>	215.332
(<r²>)^1/2	14.674

Conformer 2 (D3)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-345.003739
Energy at 298.15K	-345.020630
HF Energy	-345.003739
Nuclear repulsion energy	423.689624

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2988	2952	0.00
2	A₁	2962	2926	0.00
3	A₁	1436	1419	0.00
4	A₁	1299	1283	0.00
5	A₁	1219	1204	0.00
6	A₁	988	976	0.00
7	A₁	937	925	0.00
8	A₁	796	786	0.00
9	A₁	589	582	0.00
10	A₁	90	89	0.00
11	A₂	3010	2973	0.00
12	A₂	2950	2914	116.13
13	A₂	1433	1415	7.55
14	A₂	1328	1312	3.45
15	A₂	1154	1140	0.00
16	A₂	971	959	21.01
17	A₂	784	775	0.01
18	A₂	744	735	60.80
19	E	3014	2978	89.64
19	E	3014	2978	89.64
20	E	2990	2954	0.01
20	E	2990	2954	0.01
21	E	2956	2921	125.26
21	E	2956	2921	125.30
22	E	2950	2914	0.00
22	E	2950	2914	0.00
23	E	1433	1416	12.82
23	E	1433	1416	12.83
24	E	1424	1407	0.00
24	E	1424	1407	0.00
25	E	1306	1290	8.44
25	E	1306	1290	8.43
26	E	1294	1278	0.00
26	E	1294	1278	0.00
27	E	1279	1263	0.00
27	E	1279	1263	0.00
28	E	1272	1256	0.26
28	E	1272	1256	0.26
29	E	1161	1147	0.00
29	E	1161	1147	0.00
30	E	1045	1032	38.70
30	E	1045	1032	38.70
31	E	1012	1000	0.01
31	E	1012	1000	0.01
32	E	875	864	3.09
32	E	875	864	3.09
33	E	802	792	3.50
33	E	802	792	3.50
34	E	565	558	0.00
34	E	565	558	0.00
35	E	407	402	0.00
35	E	407	402	0.00
36	E	323	319	0.00
36	E	323	319	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38942.8 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 38471.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/Def2TZVPP

A	B	C
0.08847	0.08315	0.08315

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.286
N2	0.000	0.000	-1.286
C3	-0.000	1.385	0.781
C4	1.200	-0.692	0.781
C5	-1.199	-0.693	0.781
C6	0.000	1.385	-0.781
C7	-1.200	-0.692	-0.781
C8	1.199	-0.693	-0.781
H9	0.887	1.896	1.185
H10	-0.889	1.895	1.184
H11	1.199	-1.716	1.185
H12	2.085	-0.177	1.184
H13	-2.085	-0.180	1.185
H14	-1.196	-1.717	1.184
H15	-0.887	1.896	-1.185
H16	0.889	1.895	-1.184
H17	-1.199	-1.716	-1.185
H18	-2.085	-0.177	-1.184
H19	2.085	-0.180	-1.185
H20	1.196	-1.717	-1.184

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
N1		2.5713	1.4740	1.4740	1.4740	2.4876	2.4876	2.4876	2.0956	2.0953	2.0956	2.0953	2.0956	2.0953	3.2383	3.2372	3.2383	3.2372	3.2383	3.2372
N2	2.5713		2.4876	2.4876	2.4876	1.4740	1.4740	1.4740	3.2383	3.2372	3.2383	3.2372	3.2383	3.2372	2.0956	2.0953	2.0956	2.0953	2.0956	2.0953
C3	1.4740	2.4876		2.3986	2.3986	1.5616	2.8618	2.8625	1.1010	1.1010	3.3492	2.6369	2.6381	3.3490	2.2164	2.2163	3.8622	3.2632	3.2656	3.8621
C4	1.4740	2.4876	2.3986		2.3986	2.8618	2.8625	1.5616	2.6381	3.3490	1.1010	1.1010	3.3492	2.6369	3.8622	3.2632	3.2656	3.8621	2.2164	2.2163
C5	1.4740	2.4876	2.3986	2.3986		2.8625	1.5616	2.8618	3.3492	2.6369	2.6381	3.3490	1.1010	1.1010	3.2656	3.8621	2.2164	2.2163	3.8622	3.2632
C6	2.4876	1.4740	1.5616	2.8618	2.8625		2.3986	2.3986	2.2164	2.2163	3.8622	3.2632	3.2656	3.8621	1.1010	1.1010	3.3492	2.6369	2.6381	3.3490
C7	2.4876	1.4740	2.8618	2.8625	1.5616	2.3986		2.3986	3.8622	3.2632	3.2656	3.8621	2.2164	2.2163	2.6381	3.3490	1.1010	1.1010	3.3492	2.6369
C8	2.4876	1.4740	2.8625	1.5616	2.8618	2.3986	2.3986		3.2656	3.8621	2.2164	2.2163	3.8622	3.2632	3.3492	2.6369	2.6381	3.3490	1.1010	1.1010
H9	2.0956	3.2383	1.1010	2.6381	3.3492	2.2164	3.8622	3.2656		1.7760	3.6256	2.3947	3.6256	4.1708	2.9606	2.3693	4.7974	4.3298	3.3711	4.3318
H10	2.0953	3.2372	1.1010	3.3490	2.6369	2.2163	3.2632	3.8621	1.7760		4.1708	3.6248	2.3947	3.6248	2.3693	2.9615	4.3298	3.3664	4.3318	4.7961
H11	2.0956	3.2383	3.3492	1.1010	2.6381	3.8622	3.2656	2.2164	3.6256	4.1708		1.7760	3.6256	2.3947	4.7974	4.3298	3.3711	4.3318	2.9606	2.3693
H12	2.0953	3.2372	2.6369	1.1010	3.3490	3.2632	3.8621	2.2163	2.3947	3.6248	1.7760		4.1708	3.6248	4.3298	3.3664	4.3318	4.7961	2.3693	2.9615
H13	2.0956	3.2383	2.6381	3.3492	1.1010	3.2656	2.2164	3.8622	3.6256	2.3947	3.6256	4.1708		1.7760	3.3711	4.3318	2.9606	2.3693	4.7974	4.3298
H14	2.0953	3.2372	3.3490	2.6369	1.1010	3.8621	2.2163	3.2632	4.1708	3.6248	2.3947	3.6248	1.7760		4.3318	4.7961	2.3693	2.9615	4.3298	3.3664
H15	3.2383	2.0956	2.2164	3.8622	3.2656	1.1010	2.6381	3.3492	2.9606	2.3693	4.7974	4.3298	3.3711	4.3318		1.7760	3.6256	2.3947	3.6256	4.1708
H16	3.2372	2.0953	2.2163	3.2632	3.8621	1.1010	3.3490	2.6369	2.3693	2.9615	4.3298	3.3664	4.3318	4.7961	1.7760		4.1708	3.6248	2.3947	3.6248
H17	3.2383	2.0956	3.8622	3.2656	2.2164	3.3492	1.1010	2.6381	4.7974	4.3298	3.3711	4.3318	2.9606	2.3693	3.6256	4.1708		1.7760	3.6256	2.3947
H18	3.2372	2.0953	3.2632	3.8621	2.2163	2.6369	1.1010	3.3490	4.3298	3.3664	4.3318	4.7961	2.3693	2.9615	2.3947	3.6248	1.7760		4.1708	3.6248
H19	3.2383	2.0956	3.2656	2.2164	3.8622	2.6381	3.3492	1.1010	3.3711	4.3318	2.9606	2.3693	4.7974	4.3298	3.6256	2.3947	3.6256	4.1708		1.7760
H20	3.2372	2.0953	3.8621	2.2163	3.2632	3.3490	2.6369	1.1010	4.3318	4.7961	2.3693	2.9615	4.3298	3.3664	4.1708	3.6248	2.3947	3.6248	1.7760

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.031	N1	C3	H9	108.069
N1	C3	H10	108.040	N1	C4	C8	110.031
N1	C4	H11	108.069	N1	C4	H12	108.040
N1	C5	C7	110.031	N1	C5	H13	108.069
N1	C5	H14	108.040	N2	C6	C3	110.031
N2	C6	H15	108.069	N2	C6	H16	108.040
N2	C7	C5	110.031	N2	C7	H17	108.069
N2	C7	H18	108.040	N2	C8	C4	110.031
N2	C8	H19	108.069	N2	C8	H20	108.040
C3	N1	C4	108.906	C3	N1	C5	108.906
C3	C6	H15	111.524	C3	C6	H16	111.515
C4	N1	C5	108.906	C4	C8	H19	111.524
C4	C8	H20	111.515	C5	C6	H15	101.514
C5	C6	H16	150.939	C6	N2	C7	108.906
C6	N2	C8	108.906	C6	C3	H9	111.524
C6	C3	H10	111.515	C7	N2	C8	108.906
C7	C5	H13	111.524	C7	C5	H14	111.515
C8	C4	H11	111.524	C8	C4	H12	111.515
H9	C3	H10	107.518	H11	C4	H12	107.518
H13	C5	H14	107.518	H15	C6	H16	107.518
H17	C7	H18	107.518	H19	C8	H20	107.518

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.097
2	N	-0.097
3	C	-0.084
4	C	-0.084
5	C	-0.084
6	C	-0.084
7	C	-0.084
8	C	-0.084
9	H	0.058
10	H	0.058
11	H	0.058
12	H	0.058
13	H	0.058
14	H	0.058
15	H	0.058
16	H	0.058
17	H	0.058
18	H	0.058
19	H	0.058
20	H	0.058

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.803	0.000	0.000
y	0.000	-47.803	0.000
z	0.000	0.000	-58.088

Traceless
	x	y	z
x	5.142	0.000	0.000
y	0.000	5.142	0.000
z	0.000	0.000	-10.284

Polar
3z²-r²	-20.569
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.958	0.000	0.000
y	0.000	12.958	0.000
z	0.000	0.000	12.025

<r²> (average value of r²) Å²

<r²>	215.395
(<r²>)^1/2	14.676

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)