CCCBDB calculation results Page

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

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-60.886376
Energy at 298.15K
Nuclear repulsion energy	229.378773

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3048	2943	0.00
2	A₁'	1504	1452	0.00
3	A₁'	1362	1316	0.00
4	A₁'	965	932	0.00
5	A₁'	799	771	0.00
6	A₁'	583	563	0.00
7	A₁"	3037	2933	0.00
8	A₁"	1242	1200	0.00
9	A₁"	978	944	0.00
10	A₁"	111i	107i	0.00
11	A₂'	3090	2984	0.00
12	A₂'	1183	1142	0.00
13	A₂'	790	763	0.00
14	A₂"	3032	2928	126.14
15	A₂"	1494	1443	5.02
16	A₂"	1372	1325	4.67
17	A₂"	976	943	10.96
18	A₂"	770	743	64.12
19	E'	3102	2996	137.33
19	E'	3102	2996	137.41
20	E'	3038	2934	143.78
20	E'	3038	2934	143.77
21	E'	1493	1442	7.25
21	E'	1493	1442	7.25
22	E'	1345	1299	7.70
22	E'	1345	1299	7.70
23	E'	1326	1280	1.81
23	E'	1326	1280	1.81
24	E'	1079	1042	37.16
24	E'	1079	1042	37.15
25	E'	887	857	1.91
25	E'	887	857	1.91
26	E'	819	791	7.38
26	E'	819	791	7.38
27	E'	416	402	0.11
27	E'	416	402	0.11
28	E"	3069	2963	0.00
28	E"	3069	2963	0.00
29	E"	3027	2923	0.00
29	E"	3027	2923	0.00
30	E"	1478	1428	0.00
30	E"	1478	1428	0.00
31	E"	1328	1283	0.00
31	E"	1328	1283	0.00
32	E"	1300	1255	0.00
32	E"	1300	1255	0.00
33	E"	1187	1146	0.00
33	E"	1187	1146	0.00
34	E"	1033	998	0.00
34	E"	1033	998	0.00
35	E"	575	555	0.00
35	E"	575	555	0.00
36	E"	325	314	0.00
36	E"	325	314	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39884.2 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 38516.2 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 B3LYP/CEP-31G*

A	B	C
0.08736	0.08156	0.08156

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.310
N2	0.000	0.000	-1.310
C3	0.000	1.392	0.790
C4	1.205	-0.696	0.790
C5	-1.205	-0.696	0.790
C6	0.000	1.392	-0.790
C7	-1.205	-0.696	-0.790
C8	1.205	-0.696	-0.790
H9	0.890	1.907	1.193
H10	-0.890	1.907	1.193
H11	1.206	-1.724	1.193
H12	2.096	-0.183	1.193
H13	-2.096	-0.183	1.193
H14	-1.206	-1.724	1.193
H15	-0.890	1.907	-1.193
H16	0.890	1.907	-1.193
H17	-1.206	-1.724	-1.193
H18	-2.096	-0.183	-1.193
H19	2.096	-0.183	-1.193
H20	1.206	-1.724	-1.193

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		2.6192	1.4853	1.4853	1.4853	2.5191	2.5191	2.5191	2.1075	2.1075	2.1075	2.1075	2.1075	2.1075	3.2694	3.2694	3.2694	3.2694	3.2694	3.2694
N2	2.6192		2.5191	2.5191	2.5191	1.4853	1.4853	1.4853	3.2694	3.2694	3.2694	3.2694	3.2694	3.2694	2.1075	2.1075	2.1075	2.1075	2.1075	2.1075
C3	1.4853	2.5191		2.4102	2.4102	1.5805	2.8822	2.8822	1.1041	1.1041	3.3651	2.6523	2.6523	3.3651	2.2336	2.2336	3.8851	3.2871	3.2871	3.8851
C4	1.4853	2.5191	2.4102		2.4102	2.8822	2.8822	1.5805	2.6523	3.3651	1.1041	1.1041	3.3651	2.6523	3.8851	3.2871	3.2871	3.8851	2.2336	2.2336
C5	1.4853	2.5191	2.4102	2.4102		2.8822	1.5805	2.8822	3.3651	2.6523	2.6523	3.3651	1.1041	1.1041	3.2871	3.8851	2.2336	2.2336	3.8851	3.2871
C6	2.5191	1.4853	1.5805	2.8822	2.8822		2.4102	2.4102	2.2336	2.2336	3.8851	3.2871	3.2871	3.8851	1.1041	1.1041	3.3651	2.6523	2.6523	3.3651
C7	2.5191	1.4853	2.8822	2.8822	1.5805	2.4102		2.4102	3.8851	3.2871	3.2871	3.8851	2.2336	2.2336	2.6523	3.3651	1.1041	1.1041	3.3651	2.6523
C8	2.5191	1.4853	2.8822	1.5805	2.8822	2.4102	2.4102		3.2871	3.8851	2.2336	2.2336	3.8851	3.2871	3.3651	2.6523	2.6523	3.3651	1.1041	1.1041
H9	2.1075	3.2694	1.1041	2.6523	3.3651	2.2336	3.8851	3.2871		1.7795	3.6446	2.4129	3.6446	4.1925	2.9760	2.3853	4.8235	4.3558	3.3929	4.3558
H10	2.1075	3.2694	1.1041	3.3651	2.6523	2.2336	3.2871	3.8851	1.7795		4.1925	3.6446	2.4129	3.6446	2.3853	2.9760	4.3558	3.3929	4.3558	4.8235
H11	2.1075	3.2694	3.3651	1.1041	2.6523	3.8851	3.2871	2.2336	3.6446	4.1925		1.7795	3.6446	2.4129	4.8235	4.3558	3.3929	4.3558	2.9760	2.3853
H12	2.1075	3.2694	2.6523	1.1041	3.3651	3.2871	3.8851	2.2336	2.4129	3.6446	1.7795		4.1925	3.6446	4.3558	3.3929	4.3558	4.8235	2.3853	2.9760
H13	2.1075	3.2694	2.6523	3.3651	1.1041	3.2871	2.2336	3.8851	3.6446	2.4129	3.6446	4.1925		1.7795	3.3929	4.3558	2.9760	2.3853	4.8235	4.3558
H14	2.1075	3.2694	3.3651	2.6523	1.1041	3.8851	2.2336	3.2871	4.1925	3.6446	2.4129	3.6446	1.7795		4.3558	4.8235	2.3853	2.9760	4.3558	3.3929
H15	3.2694	2.1075	2.2336	3.8851	3.2871	1.1041	2.6523	3.3651	2.9760	2.3853	4.8235	4.3558	3.3929	4.3558		1.7795	3.6446	2.4129	3.6446	4.1925
H16	3.2694	2.1075	2.2336	3.2871	3.8851	1.1041	3.3651	2.6523	2.3853	2.9760	4.3558	3.3929	4.3558	4.8235	1.7795		4.1925	3.6446	2.4129	3.6446
H17	3.2694	2.1075	3.8851	3.2871	2.2336	3.3651	1.1041	2.6523	4.8235	4.3558	3.3929	4.3558	2.9760	2.3853	3.6446	4.1925		1.7795	3.6446	2.4129
H18	3.2694	2.1075	3.2871	3.8851	2.2336	2.6523	1.1041	3.3651	4.3558	3.3929	4.3558	4.8235	2.3853	2.9760	2.4129	3.6446	1.7795		4.1925	3.6446
H19	3.2694	2.1075	3.2871	2.2336	3.8851	2.6523	3.3651	1.1041	3.3929	4.3558	2.9760	2.3853	4.8235	4.3558	3.6446	2.4129	3.6446	4.1925		1.7795
H20	3.2694	2.1075	3.8851	2.2336	3.2871	3.3651	2.6523	1.1041	4.3558	4.8235	2.3853	2.9760	4.3558	3.3929	4.1925	3.6446	2.4129	3.6446	1.7795

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.466	N1	C3	H9	108.046
N1	C3	H10	108.046	N1	C4	C8	110.466
N1	C4	H11	108.046	N1	C4	H12	108.046
N1	C5	C7	110.466	N1	C5	H13	108.046
N1	C5	H14	108.046	N2	C6	C3	110.466
N2	C6	H15	108.046	N2	C6	H16	108.046
N2	C7	C5	110.466	N2	C7	H17	108.046
N2	C7	H18	108.046	N2	C8	C4	110.466
N2	C8	H19	108.046	N2	C8	H20	108.046
C3	N1	C4	108.458	C3	N1	C5	108.458
C3	C6	H15	111.373	C3	C6	H16	111.373
C4	N1	C5	108.458	C4	C8	H19	111.373
C4	C8	H20	111.373	C5	C6	H15	101.588
C5	C6	H16	151.016	C6	N2	C7	108.458
C6	N2	C8	108.458	C6	C3	H9	111.373
C6	C3	H10	111.373	C7	N2	C8	108.458
C7	C5	H13	111.373	C7	C5	H14	111.373
C8	C4	H11	111.373	C8	C4	H12	111.373
H9	C3	H10	107.386	H11	C4	H12	107.386
H13	C5	H14	107.386	H15	C6	H16	107.386
H17	C7	H18	107.386	H19	C8	H20	107.386

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.006
2	N	-0.006
3	C	-0.359
4	C	-0.359
5	C	-0.359
6	C	-0.359
7	C	-0.359
8	C	-0.359
9	H	0.181
10	H	0.181
11	H	0.181
12	H	0.181
13	H	0.181
14	H	0.181
15	H	0.181
16	H	0.181
17	H	0.181
18	H	0.181
19	H	0.181
20	H	0.181

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	-45.715	0.000	0.000
y	0.000	-45.715	0.000
z	0.000	0.000	-58.331

Traceless
	x	y	z
x	6.308	0.000	0.000
y	0.000	6.308	0.000
z	0.000	0.000	-12.616

Polar
3z²-r²	-25.231
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	10.678	0.000	0.000
y	0.000	10.680	0.000
z	0.000	0.000	9.940

<r²> (average value of r²) Å²

<r²>	179.994
(<r²>)^1/2	13.416

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-60.886596
Energy at 298.15K	-60.903653
HF Energy	-60.886596
Nuclear repulsion energy	229.551813

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	2952	0.00
2	A₁	3049	2944	0.00
3	A₁	1510	1458	0.00
4	A₁	1365	1318	0.00
5	A₁	1248	1205	0.00
6	A₁	1005	970	0.00
7	A₁	965	932	0.00
8	A₁	800	773	0.00
9	A₁	583	563	0.00
10	A₁	121	117	0.00
11	A₂	3093	2986	0.80
12	A₂	3034	2930	123.38
13	A₂	1500	1448	4.69
14	A₂	1381	1334	4.00
15	A₂	1183	1142	0.03
16	A₂	979	945	11.25
17	A₂	798	770	9.79
18	A₂	765	739	53.88
19	E	3103	2997	132.04
19	E	3103	2997	132.11
20	E	3072	2967	0.69
20	E	3072	2967	0.70
21	E	3040	2936	145.49
21	E	3040	2936	145.49
22	E	3031	2927	0.66
22	E	3031	2927	0.66
23	E	1497	1446	7.14
23	E	1497	1446	7.14
24	E	1486	1435	0.29
24	E	1486	1435	0.29
25	E	1346	1300	3.75
25	E	1346	1300	3.75
26	E	1338	1292	4.49
26	E	1338	1292	4.49
27	E	1332	1286	0.29
27	E	1332	1286	0.29
28	E	1309	1264	1.09
28	E	1309	1264	1.09
29	E	1195	1154	0.57
29	E	1195	1154	0.57
30	E	1077	1040	37.72
30	E	1077	1040	37.71
31	E	1036	1000	0.01
31	E	1036	1000	0.01
32	E	888	857	1.90
32	E	888	857	1.89
33	E	826	798	7.10
33	E	826	798	7.09
34	E	577	558	0.08
34	E	577	558	0.08
35	E	418	404	0.13
35	E	418	404	0.13
36	E	334	323	0.01
36	E	334	323	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40120.9 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 38744.7 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 B3LYP/CEP-31G*

A	B	C
0.08744	0.08179	0.08179

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.310
N2	0.000	0.000	-1.310
C3	0.063	1.389	0.787
C4	1.172	-0.749	0.787
C5	-1.235	-0.640	0.787
C6	-0.063	1.389	-0.787
C7	-1.172	-0.749	-0.787
C8	1.235	-0.640	-0.787
H9	1.019	1.832	1.115
H10	-0.749	1.974	1.255
H11	1.077	-1.798	1.115
H12	2.085	-0.338	1.255
H13	-2.096	-0.034	1.115
H14	-1.335	-1.636	1.255
H15	-1.019	1.832	-1.115
H16	0.749	1.974	-1.255
H17	-1.077	-1.798	-1.115
H18	-2.085	-0.338	-1.255
H19	2.096	-0.034	-1.115
H20	1.335	-1.636	-1.255

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		2.6195	1.4857	1.4857	1.4857	2.5162	2.5162	2.5162	2.1050	2.1125	2.1050	2.1125	2.1050	2.1125	3.2054	3.3225	3.2054	3.3225	3.2054	3.3225
N2	2.6195		2.5162	2.5162	2.5162	1.4857	1.4857	1.4857	3.2054	3.3225	3.2054	3.3225	3.2054	3.3225	2.1050	2.1125	2.1050	2.1125	2.1050	2.1125
C3	1.4857	2.5162		2.4089	2.4089	1.5792	2.9282	2.8234	1.1034	1.1048	3.3611	2.7003	2.6061	3.3655	2.2326	2.2328	3.8831	3.4302	3.1271	3.8658
C4	1.4857	2.5162	2.4089		2.4089	2.9282	2.8234	1.5792	2.6061	3.3655	1.1034	1.1048	3.3611	2.7003	3.8831	3.4302	3.1271	3.8658	2.2326	2.2328
C5	1.4857	2.5162	2.4089	2.4089		2.8234	1.5792	2.9282	3.3611	2.7003	2.6061	3.3655	1.1034	1.1048	3.1271	3.8658	2.2326	2.2328	3.8831	3.4302
C6	2.5162	1.4857	1.5792	2.9282	2.8234		2.4089	2.4089	2.2326	2.2328	3.8831	3.4302	3.1271	3.8658	1.1034	1.1048	3.3611	2.7003	2.6061	3.3655
C7	2.5162	1.4857	2.9282	2.8234	1.5792	2.4089		2.4089	3.8831	3.4302	3.1271	3.8658	2.2326	2.2328	2.6061	3.3655	1.1034	1.1048	3.3611	2.7003
C8	2.5162	1.4857	2.8234	1.5792	2.9282	2.4089	2.4089		3.1271	3.8658	2.2326	2.2328	3.8831	3.4302	3.3611	2.7003	2.6061	3.3655	1.1034	1.1048
H9	2.1050	3.2054	1.1034	2.6061	3.3611	2.2326	3.8831	3.1271		1.7791	3.6304	2.4218	3.6304	4.1937	3.0210	2.3902	4.7482	4.4675	3.1013	4.2128
H10	2.1125	3.3225	1.1048	3.3655	2.7003	2.2328	3.4302	3.8658	1.7791		4.1937	3.6577	2.4218	3.6577	2.3902	2.9239	4.4675	3.6652	4.2128	4.8666
H11	2.1050	3.2054	3.3611	1.1034	2.6061	3.8831	3.1271	2.2326	3.6304	4.1937		1.7791	3.6304	2.4218	4.7482	4.4675	3.1013	4.2128	3.0210	2.3902
H12	2.1125	3.3225	2.7003	1.1048	3.3655	3.4302	3.8658	2.2328	2.4218	3.6577	1.7791		4.1937	3.6577	4.4675	3.6652	4.2128	4.8666	2.3902	2.9239
H13	2.1050	3.2054	2.6061	3.3611	1.1034	3.1271	2.2326	3.8831	3.6304	2.4218	3.6304	4.1937		1.7791	3.1013	4.2128	3.0210	2.3902	4.7482	4.4675
H14	2.1125	3.3225	3.3655	2.7003	1.1048	3.8658	2.2328	3.4302	4.1937	3.6577	2.4218	3.6577	1.7791		4.2128	4.8666	2.3902	2.9239	4.4675	3.6652
H15	3.2054	2.1050	2.2326	3.8831	3.1271	1.1034	2.6061	3.3611	3.0210	2.3902	4.7482	4.4675	3.1013	4.2128		1.7791	3.6304	2.4218	3.6304	4.1937
H16	3.3225	2.1125	2.2328	3.4302	3.8658	1.1048	3.3655	2.7003	2.3902	2.9239	4.4675	3.6652	4.2128	4.8666	1.7791		4.1937	3.6577	2.4218	3.6577
H17	3.2054	2.1050	3.8831	3.1271	2.2326	3.3611	1.1034	2.6061	4.7482	4.4675	3.1013	4.2128	3.0210	2.3902	3.6304	4.1937		1.7791	3.6304	2.4218
H18	3.3225	2.1125	3.4302	3.8658	2.2328	2.7003	1.1048	3.3655	4.4675	3.6652	4.2128	4.8666	2.3902	2.9239	2.4218	3.6577	1.7791		4.1937	3.6577
H19	3.2054	2.1050	3.1271	2.2326	3.8831	2.6061	3.3611	1.1034	3.1013	4.2128	3.0210	2.3902	4.7482	4.4675	3.6304	2.4218	3.6304	4.1937		1.7791
H20	3.3225	2.1125	3.8658	2.2328	3.4302	3.3655	2.7003	1.1048	4.2128	4.8666	2.3902	2.9239	4.4675	3.6652	4.1937	3.6577	2.4218	3.6577	1.7791

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.323	N1	C3	H9	107.874
N1	C3	H10	108.366	N1	C4	C8	110.323
N1	C4	H11	107.874	N1	C4	H12	108.366
N1	C5	C7	110.323	N1	C5	H13	107.874
N1	C5	H14	108.366	N2	C6	C3	110.323
N2	C6	H15	107.874	N2	C6	H16	108.366
N2	C7	C5	110.323	N2	C7	H17	107.874
N2	C7	H18	108.366	N2	C8	C4	110.323
N2	C8	H19	107.874	N2	C8	H20	108.366
C3	N1	C4	108.324	C3	N1	C5	108.324
C3	C6	H15	111.426	C3	C6	H16	111.354
C4	N1	C5	108.324	C4	C8	H19	111.426
C4	C8	H20	111.354	C5	C6	H15	95.430
C5	C6	H16	157.214	C6	N2	C7	108.324
C6	N2	C8	108.324	C6	C3	H9	111.426
C6	C3	H10	111.354	C7	N2	C8	108.324
C7	C5	H13	111.426	C7	C5	H14	111.354
C8	C4	H11	111.426	C8	C4	H12	111.354
H9	C3	H10	107.354	H11	C4	H12	107.354
H13	C5	H14	107.354	H15	C6	H16	107.354
H17	C7	H18	107.354	H19	C8	H20	107.354

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	N	0.003
2	N	0.003
3	C	-0.363
4	C	-0.363
5	C	-0.363
6	C	-0.363
7	C	-0.363
8	C	-0.363
9	H	0.189
10	H	0.173
11	H	0.189
12	H	0.173
13	H	0.189
14	H	0.173
15	H	0.189
16	H	0.173
17	H	0.189
18	H	0.173
19	H	0.189
20	H	0.173

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	-45.745	0.000	0.000
y	0.000	-45.745	0.000
z	0.000	0.000	-58.336

Traceless
	x	y	z
x	6.295	0.000	0.000
y	0.000	6.295	0.000
z	0.000	0.000	-12.591

Polar
3z²-r²	-25.181
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	10.694	0.000	0.000
y	0.000	10.696	0.000
z	0.000	0.000	9.926

<r²> (average value of r²) Å²

<r²>	179.677
(<r²>)^1/2	13.404

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3LYP/CEP-31G*

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: B3LYP/CEP-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)