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 B3LYP/6-31+G**

	hartrees
Energy at 0K	-345.354385
Energy at 298.15K	-345.371520
Nuclear repulsion energy	423.361255

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3047	2938	0.00
2	A₁'	1504	1450	0.00
3	A₁'	1358	1310	0.00
4	A₁'	960	925	0.00
5	A₁'	806	777	0.00
6	A₁'	604	582	0.00
7	A₁"	3069	2959	0.00
8	A₁"	1260	1215	0.00
9	A₁"	1027	991	0.00
10	A₁"	98	94	0.00
11	A₂'	3090	2979	0.00
12	A₂'	1194	1152	0.00
13	A₂'	812	783	0.00
14	A₂"	3034	2925	113.85
15	A₂"	1497	1443	6.90
16	A₂"	1381	1332	7.72
17	A₂"	992	957	19.33
18	A₂"	762	735	71.49
19	E'	3097	2986	103.92
19	E'	3097	2986	103.90
20	E'	3039	2930	133.53
20	E'	3039	2930	133.56
21	E'	1497	1443	9.77
21	E'	1497	1443	9.76
22	E'	1350	1302	11.00
22	E'	1350	1302	11.00
23	E'	1328	1281	0.02
23	E'	1328	1281	0.02
24	E'	1075	1037	42.90
24	E'	1075	1037	42.90
25	E'	891	859	4.62
25	E'	891	859	4.62
26	E'	829	799	4.54
26	E'	829	799	4.54
27	E'	426	410	0.00
27	E'	426	410	0.00
28	E"	3072	2962	0.00
28	E"	3072	2962	0.00
29	E"	3031	2923	0.00
29	E"	3031	2923	0.00
30	E"	1485	1432	0.00
30	E"	1485	1432	0.00
31	E"	1343	1295	0.00
31	E"	1343	1295	0.00
32	E"	1325	1277	0.00
32	E"	1325	1277	0.00
33	E"	1204	1161	0.00
33	E"	1204	1161	0.00
34	E"	1037	1000	0.00
34	E"	1037	1000	0.00
35	E"	587	566	0.00
35	E"	587	566	0.00
36	E"	339	327	0.00
36	E"	339	327	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40200.3 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 38761.1 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/6-31+G**

A	B	C
0.08821	0.08296	0.08296

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.288
N2	0.000	0.000	-1.288
C3	0.000	1.386	0.783
C4	1.200	-0.693	0.783
C5	-1.200	-0.693	0.783
C6	0.000	1.386	-0.783
C7	-1.200	-0.693	-0.783
C8	1.200	-0.693	-0.783
H9	0.884	1.894	1.186
H10	-0.884	1.894	1.186
H11	1.199	-1.712	1.186
H12	2.082	-0.182	1.186
H13	-2.082	-0.182	1.186
H14	-1.199	-1.712	1.186
H15	-0.884	1.894	-1.186
H16	0.884	1.894	-1.186
H17	-1.199	-1.712	-1.186
H18	-2.082	-0.182	-1.186
H19	2.082	-0.182	-1.186
H20	1.199	-1.712	-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		2.5769	1.4751	1.4751	1.4751	2.4922	2.4922	2.4922	2.0928	2.0928	2.0928	2.0928	2.0928	2.0928	3.2391	3.2391	3.2391	3.2391	3.2391	3.2391
N2	2.5769		2.4922	2.4922	2.4922	1.4751	1.4751	1.4751	3.2391	3.2391	3.2391	3.2391	3.2391	3.2391	2.0928	2.0928	2.0928	2.0928	2.0928	2.0928
C3	1.4751	2.4922		2.4002	2.4002	1.5659	2.8659	2.8659	1.0962	1.0962	3.3463	2.6375	2.6375	3.3463	2.2171	2.2171	3.8616	3.2666	3.2666	3.8616
C4	1.4751	2.4922	2.4002		2.4003	2.8659	2.8659	1.5659	2.6375	3.3463	1.0962	1.0962	3.3463	2.6375	3.8616	3.2666	3.2666	3.8616	2.2171	2.2171
C5	1.4751	2.4922	2.4002	2.4003		2.8659	1.5659	2.8659	3.3463	2.6375	2.6375	3.3463	1.0962	1.0962	3.2666	3.8616	2.2171	2.2171	3.8616	3.2666
C6	2.4922	1.4751	1.5659	2.8659	2.8659		2.4002	2.4002	2.2171	2.2171	3.8616	3.2666	3.2666	3.8616	1.0962	1.0962	3.3463	2.6375	2.6375	3.3463
C7	2.4922	1.4751	2.8659	2.8659	1.5659	2.4002		2.4003	3.8616	3.2666	3.2666	3.8616	2.2171	2.2171	2.6375	3.3463	1.0962	1.0962	3.3463	2.6375
C8	2.4922	1.4751	2.8659	1.5659	2.8659	2.4002	2.4003		3.2666	3.8616	2.2171	2.2171	3.8616	3.2666	3.3463	2.6375	2.6375	3.3463	1.0962	1.0962
H9	2.0928	3.2391	1.0962	2.6375	3.3463	2.2171	3.8616	3.2666		1.7671	3.6205	2.3976	3.6205	4.1647	2.9577	2.3718	4.7927	4.3282	3.3725	4.3282
H10	2.0928	3.2391	1.0962	3.3463	2.6375	2.2171	3.2666	3.8616	1.7671		4.1647	3.6205	2.3976	3.6205	2.3718	2.9577	4.3282	3.3725	4.3282	4.7927
H11	2.0928	3.2391	3.3463	1.0962	2.6375	3.8616	3.2666	2.2171	3.6205	4.1647		1.7671	3.6205	2.3976	4.7927	4.3282	3.3725	4.3282	2.9577	2.3718
H12	2.0928	3.2391	2.6375	1.0962	3.3463	3.2666	3.8616	2.2171	2.3976	3.6205	1.7671		4.1647	3.6205	4.3282	3.3725	4.3282	4.7927	2.3718	2.9577
H13	2.0928	3.2391	2.6375	3.3463	1.0962	3.2666	2.2171	3.8616	3.6205	2.3976	3.6205	4.1647		1.7671	3.3725	4.3282	2.9577	2.3718	4.7927	4.3282
H14	2.0928	3.2391	3.3463	2.6375	1.0962	3.8616	2.2171	3.2666	4.1647	3.6205	2.3976	3.6205	1.7671		4.3282	4.7927	2.3718	2.9577	4.3282	3.3725
H15	3.2391	2.0928	2.2171	3.8616	3.2666	1.0962	2.6375	3.3463	2.9577	2.3718	4.7927	4.3282	3.3725	4.3282		1.7671	3.6205	2.3976	3.6205	4.1647
H16	3.2391	2.0928	2.2171	3.2666	3.8616	1.0962	3.3463	2.6375	2.3718	2.9577	4.3282	3.3725	4.3282	4.7927	1.7671		4.1647	3.6205	2.3976	3.6205
H17	3.2391	2.0928	3.8616	3.2666	2.2171	3.3463	1.0962	2.6375	4.7927	4.3282	3.3725	4.3282	2.9577	2.3718	3.6205	4.1647		1.7671	3.6205	2.3976
H18	3.2391	2.0928	3.2666	3.8616	2.2171	2.6375	1.0962	3.3463	4.3282	3.3725	4.3282	4.7927	2.3718	2.9577	2.3976	3.6205	1.7671		4.1647	3.6205
H19	3.2391	2.0928	3.2666	2.2171	3.8616	2.6375	3.3463	1.0962	3.3725	4.3282	2.9577	2.3718	4.7927	4.3282	3.6205	2.3976	3.6205	4.1647		1.7671
H20	3.2391	2.0928	3.8616	2.2171	3.2666	3.3463	2.6375	1.0962	4.3282	4.7927	2.3718	2.9577	4.3282	3.3725	4.1647	3.6205	2.3976	3.6205	1.7671

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.040	N1	C3	H9	108.054
N1	C3	H10	108.054	N1	C4	C8	110.040
N1	C4	H11	108.054	N1	C4	H12	108.054
N1	C5	C7	110.040	N1	C5	H13	108.054
N1	C5	H14	108.054	N2	C6	C3	110.040
N2	C6	H15	108.054	N2	C6	H16	108.054
N2	C7	C5	110.040	N2	C7	H17	108.054
N2	C7	H18	108.054	N2	C8	C4	110.040
N2	C8	H19	108.054	N2	C8	H20	108.054
C3	N1	C4	108.897	C3	N1	C5	108.897
C3	C6	H15	111.565	C3	C6	H16	111.565
C4	N1	C5	108.897	C4	C8	H19	111.565
C4	C8	H20	111.565	C5	C6	H15	101.527
C5	C6	H16	151.031	C6	N2	C7	108.897
C6	N2	C8	108.897	C6	C3	H9	111.565
C6	C3	H10	111.565	C7	N2	C8	108.897
C7	C5	H13	111.565	C7	C5	H14	111.565
C8	C4	H11	111.565	C8	C4	H12	111.565
H9	C3	H10	107.414	H11	C4	H12	107.414
H13	C5	H14	107.414	H15	C6	H16	107.414
H17	C7	H18	107.414	H19	C8	H20	107.414

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.184
2	N	-0.184
3	C	-0.210
4	C	-0.210
5	C	-0.210
6	C	-0.210
7	C	-0.210
8	C	-0.210
9	H	0.136
10	H	0.136
11	H	0.136
12	H	0.136
13	H	0.136
14	H	0.136
15	H	0.136
16	H	0.136
17	H	0.136
18	H	0.136
19	H	0.136
20	H	0.136

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	-47.482	0.000	0.000
y	0.000	-47.482	0.000
z	0.000	0.000	-59.470

Traceless
	x	y	z
x	5.994	0.000	0.000
y	0.000	5.994	0.000
z	0.000	0.000	-11.988

Polar
3z²-r²	-23.976
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	12.246	0.000	0.000
y	0.000	12.246	0.000
z	0.000	0.000	11.483

<r²> (average value of r²) Å²

<r²>	215.905
(<r²>)^1/2	14.694

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-345.354374
Energy at 298.15K	-345.371490
HF Energy	-345.354374
Nuclear repulsion energy	423.365380

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	2959	0.00
2	A₁	3047	2938	0.00
3	A₁	1505	1451	0.00
4	A₁	1358	1310	0.00
5	A₁	1260	1215	0.00
6	A₁	1026	990	0.00
7	A₁	960	925	0.00
8	A₁	806	777	0.00
9	A₁	604	582	0.00
10	A₁	90	87	0.00
11	A₂	3090	2979	0.00
12	A₂	3034	2925	113.94
13	A₂	1497	1443	6.88
14	A₂	1381	1332	7.78
15	A₂	1194	1151	0.00
16	A₂	992	957	19.44
17	A₂	811	782	0.00
18	A₂	762	734	71.39
19	E	3096	2986	103.73
19	E	3096	2986	103.72
20	E	3072	2962	0.02
20	E	3072	2962	0.02
21	E	3039	2931	133.75
21	E	3039	2931	133.73
22	E	3031	2923	0.00
22	E	3031	2923	0.00
23	E	1496	1443	9.79
23	E	1496	1443	9.78
24	E	1485	1431	0.00
24	E	1485	1431	0.00
25	E	1350	1302	11.00
25	E	1350	1302	11.00
26	E	1343	1295	0.00
26	E	1343	1295	0.00
27	E	1328	1280	0.02
27	E	1328	1280	0.02
28	E	1324	1277	0.00
28	E	1324	1277	0.00
29	E	1204	1161	0.00
29	E	1204	1161	0.00
30	E	1075	1037	42.88
30	E	1075	1037	42.88
31	E	1037	1000	0.00
31	E	1037	1000	0.00
32	E	891	859	4.58
32	E	891	859	4.58
33	E	830	800	4.60
33	E	830	800	4.60
34	E	587	566	0.00
34	E	587	566	0.00
35	E	425	410	0.00
35	E	425	410	0.00
36	E	337	325	0.00
36	E	337	325	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40191.0 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 38752.2 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/6-31+G**

A	B	C
0.08821	0.08297	0.08297

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.288
N2	0.000	0.000	-1.288
C3	-0.001	1.386	0.783
C4	1.200	-0.692	0.783
C5	-1.200	-0.693	0.783
C6	0.001	1.386	-0.783
C7	-1.200	-0.692	-0.783
C8	1.200	-0.693	-0.783
H9	0.882	1.895	1.187
H10	-0.885	1.894	1.185
H11	1.200	-1.712	1.187
H12	2.082	-0.180	1.185
H13	-2.082	-0.184	1.187
H14	-1.197	-1.713	1.185
H15	-0.882	1.895	-1.187
H16	0.885	1.894	-1.185
H17	-1.200	-1.712	-1.187
H18	-2.082	-0.180	-1.185
H19	2.082	-0.184	-1.187
H20	1.197	-1.713	-1.185

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		2.5766	1.4751	1.4751	1.4751	2.4921	2.4921	2.4921	2.0930	2.0927	2.0930	2.0927	2.0930	2.0927	3.2397	3.2383	3.2397	3.2383	3.2397	3.2383
N2	2.5766		2.4921	2.4921	2.4921	1.4751	1.4751	1.4751	3.2397	3.2383	3.2397	3.2383	3.2397	3.2383	2.0930	2.0927	2.0930	2.0927	2.0930	2.0927
C3	1.4751	2.4921		2.4003	2.4003	1.5659	2.8654	2.8664	1.0962	1.0962	3.3465	2.6370	2.6384	3.3463	2.2171	2.2171	3.8616	3.2650	3.2684	3.8616
C4	1.4751	2.4921	2.4003		2.4003	2.8654	2.8664	1.5659	2.6384	3.3463	1.0962	1.0962	3.3465	2.6370	3.8616	3.2650	3.2684	3.8616	2.2171	2.2171
C5	1.4751	2.4921	2.4003	2.4003		2.8664	1.5659	2.8654	3.3465	2.6370	2.6384	3.3463	1.0962	1.0962	3.2684	3.8616	2.2171	2.2171	3.8616	3.2650
C6	2.4921	1.4751	1.5659	2.8654	2.8664		2.4003	2.4003	2.2171	2.2171	3.8616	3.2650	3.2684	3.8616	1.0962	1.0962	3.3465	2.6370	2.6384	3.3463
C7	2.4921	1.4751	2.8654	2.8664	1.5659	2.4003		2.4003	3.8616	3.2650	3.2684	3.8616	2.2171	2.2171	2.6384	3.3463	1.0962	1.0962	3.3465	2.6370
C8	2.4921	1.4751	2.8664	1.5659	2.8654	2.4003	2.4003		3.2684	3.8616	2.2171	2.2171	3.8616	3.2650	3.3465	2.6370	2.6384	3.3463	1.0962	1.0962
H9	2.0930	3.2397	1.0962	2.6384	3.3465	2.2171	3.8616	3.2684		1.7669	3.6210	2.3979	3.6210	4.1648	2.9570	2.3718	4.7936	4.3269	3.3760	4.3298
H10	2.0927	3.2383	1.0962	3.3463	2.6370	2.2171	3.2650	3.8616	1.7669		4.1648	3.6203	2.3979	3.6203	2.3718	2.9582	4.3269	3.3695	4.3298	4.7920
H11	2.0930	3.2397	3.3465	1.0962	2.6384	3.8616	3.2684	2.2171	3.6210	4.1648		1.7669	3.6210	2.3979	4.7936	4.3269	3.3760	4.3298	2.9570	2.3718
H12	2.0927	3.2383	2.6370	1.0962	3.3463	3.2650	3.8616	2.2171	2.3979	3.6203	1.7669		4.1648	3.6203	4.3269	3.3695	4.3298	4.7920	2.3718	2.9582
H13	2.0930	3.2397	2.6384	3.3465	1.0962	3.2684	2.2171	3.8616	3.6210	2.3979	3.6210	4.1648		1.7669	3.3760	4.3298	2.9570	2.3718	4.7936	4.3269
H14	2.0927	3.2383	3.3463	2.6370	1.0962	3.8616	2.2171	3.2650	4.1648	3.6203	2.3979	3.6203	1.7669		4.3298	4.7920	2.3718	2.9582	4.3269	3.3695
H15	3.2397	2.0930	2.2171	3.8616	3.2684	1.0962	2.6384	3.3465	2.9570	2.3718	4.7936	4.3269	3.3760	4.3298		1.7669	3.6210	2.3979	3.6210	4.1648
H16	3.2383	2.0927	2.2171	3.2650	3.8616	1.0962	3.3463	2.6370	2.3718	2.9582	4.3269	3.3695	4.3298	4.7920	1.7669		4.1648	3.6203	2.3979	3.6203
H17	3.2397	2.0930	3.8616	3.2684	2.2171	3.3465	1.0962	2.6384	4.7936	4.3269	3.3760	4.3298	2.9570	2.3718	3.6210	4.1648		1.7669	3.6210	2.3979
H18	3.2383	2.0927	3.2650	3.8616	2.2171	2.6370	1.0962	3.3463	4.3269	3.3695	4.3298	4.7920	2.3718	2.9582	2.3979	3.6203	1.7669		4.1648	3.6203
H19	3.2397	2.0930	3.2684	2.2171	3.8616	2.6384	3.3465	1.0962	3.3760	4.3298	2.9570	2.3718	4.7936	4.3269	3.6210	2.3979	3.6210	4.1648		1.7669
H20	3.2383	2.0927	3.8616	2.2171	3.2650	3.3463	2.6370	1.0962	4.3298	4.7920	2.3718	2.9582	4.3269	3.3695	4.1648	3.6203	2.3979	3.6203	1.7669

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.036	N1	C3	H9	108.074
N1	C3	H10	108.048	N1	C4	C8	110.036
N1	C4	H11	108.074	N1	C4	H12	108.048
N1	C5	C7	110.036	N1	C5	H13	108.074
N1	C5	H14	108.048	N2	C6	C3	110.036
N2	C6	H15	108.074	N2	C6	H16	108.048
N2	C7	C5	110.036	N2	C7	H17	108.074
N2	C7	H18	108.048	N2	C8	C4	110.036
N2	C8	H19	108.074	N2	C8	H20	108.048
C3	N1	C4	108.900	C3	N1	C5	108.900
C3	C6	H15	111.570	C3	C6	H16	111.564
C4	N1	C5	108.900	C4	C8	H19	111.570
C4	C8	H20	111.564	C5	C6	H15	101.608
C5	C6	H16	150.963	C6	N2	C7	108.900
C6	N2	C8	108.900	C6	C3	H9	111.570
C6	C3	H10	111.564	C7	N2	C8	108.900
C7	C5	H13	111.570	C7	C5	H14	111.564
C8	C4	H11	111.570	C8	C4	H12	111.564
H9	C3	H10	107.401	H11	C4	H12	107.401
H13	C5	H14	107.401	H15	C6	H16	107.401
H17	C7	H18	107.401	H19	C8	H20	107.401

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.184
2	N	-0.184
3	C	-0.210
4	C	-0.210
5	C	-0.210
6	C	-0.210
7	C	-0.210
8	C	-0.210
9	H	0.136
10	H	0.136
11	H	0.136
12	H	0.136
13	H	0.136
14	H	0.136
15	H	0.136
16	H	0.136
17	H	0.136
18	H	0.136
19	H	0.136
20	H	0.136

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	-47.481	0.000	0.000
y	0.000	-47.481	0.000
z	0.000	0.000	-59.469

Traceless
	x	y	z
x	5.994	0.000	0.000
y	0.000	5.994	0.000
z	0.000	0.000	-11.988

Polar
3z²-r²	-23.976
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	12.246	0.000	0.000
y	0.000	12.246	0.000
z	0.000	0.000	11.483

<r²> (average value of r²) Å²

<r²>	215.903
(<r²>)^1/2	14.694

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3LYP/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)