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/CEP-121G

	hartrees
Energy at 0K	-60.798354
Energy at 298.15K	-60.815365
Nuclear repulsion energy	228.008450

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3017	2940	0.00
2	A₁'	1512	1473	0.00
3	A₁'	1336	1302	0.00
4	A₁'	938	914	0.00
5	A₁'	775	755	0.00
6	A₁'	587	572	0.00
7	A₁"	3043	2965	0.00
8	A₁"	1257	1224	0.00
9	A₁"	1020	994	0.00
10	A₁"	76	74	0.00
11	A₂'	3067	2989	0.00
12	A₂'	1183	1153	0.00
13	A₂'	812	792	0.00
14	A₂"	2997	2921	162.63
15	A₂"	1507	1469	7.19
16	A₂"	1364	1330	4.08
17	A₂"	970	945	16.89
18	A₂"	705	687	75.40
19	E'	3078	3000	139.20
19	E'	3078	3000	139.35
20	E'	3005	2928	158.55
20	E'	3005	2928	158.53
21	E'	1505	1466	14.61
21	E'	1505	1466	14.61
22	E'	1344	1310	5.71
22	E'	1344	1310	5.72
23	E'	1322	1288	0.06
23	E'	1322	1288	0.06
24	E'	1060	1033	41.35
24	E'	1060	1033	41.34
25	E'	879	857	2.59
25	E'	879	857	2.60
26	E'	824	803	6.21
26	E'	824	803	6.21
27	E'	411	401	0.02
27	E'	411	401	0.02
28	E"	3049	2971	0.00
28	E"	3049	2971	0.00
29	E"	2993	2916	0.00
29	E"	2993	2916	0.00
30	E"	1497	1459	0.00
30	E"	1497	1459	0.00
31	E"	1337	1303	0.00
31	E"	1337	1303	0.00
32	E"	1322	1288	0.00
32	E"	1322	1288	0.00
33	E"	1200	1169	0.00
33	E"	1200	1169	0.00
34	E"	1018	992	0.00
34	E"	1018	992	0.00
35	E"	574	560	0.00
35	E"	574	560	0.00
36	E"	325	317	0.00
36	E"	325	317	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39823.7 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 38808.2 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-121G

A	B	C
0.08491	0.08079	0.08079

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.293
N2	0.000	0.000	-1.293
C3	0.000	1.416	0.793
C4	1.226	-0.708	0.793
C5	-1.226	-0.708	0.793
C6	0.000	1.416	-0.793
C7	-1.226	-0.708	-0.793
C8	1.226	-0.708	-0.793
H9	0.887	1.921	1.198
H10	-0.887	1.921	1.198
H11	1.220	-1.728	1.198
H12	2.107	-0.193	1.198
H13	-2.107	-0.193	1.198
H14	-1.220	-1.728	1.198
H15	-0.887	1.921	-1.198
H16	0.887	1.921	-1.198
H17	-1.220	-1.728	-1.198
H18	-2.107	-0.193	-1.198
H19	2.107	-0.193	-1.198
H20	1.220	-1.728	-1.198

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		2.5858	1.5019	1.5019	1.5019	2.5208	2.5208	2.5208	2.1181	2.1181	2.1181	2.1181	2.1181	2.1181	3.2683	3.2683	3.2683	3.2683	3.2683	3.2683
N2	2.5858		2.5208	2.5208	2.5208	1.5019	1.5019	1.5019	3.2683	3.2683	3.2683	3.2683	3.2683	3.2683	2.1181	2.1181	2.1181	2.1181	2.1181	2.1181
C3	1.5019	2.5208		2.4527	2.4527	1.5852	2.9204	2.9204	1.0980	1.0980	3.3974	2.6819	2.6819	3.3974	2.2369	2.2369	3.9167	3.3152	3.3152	3.9167
C4	1.5019	2.5208	2.4527		2.4527	2.9204	2.9204	1.5852	2.6819	3.3974	1.0980	1.0980	3.3974	2.6819	3.9167	3.3152	3.3152	3.9167	2.2369	2.2369
C5	1.5019	2.5208	2.4527	2.4527		2.9204	1.5852	2.9204	3.3974	2.6819	2.6819	3.3974	1.0980	1.0980	3.3152	3.9167	2.2369	2.2369	3.9167	3.3152
C6	2.5208	1.5019	1.5852	2.9204	2.9204		2.4527	2.4527	2.2369	2.2369	3.9167	3.3152	3.3152	3.9167	1.0980	1.0980	3.3974	2.6819	2.6819	3.3974
C7	2.5208	1.5019	2.9204	2.9204	1.5852	2.4527		2.4527	3.9167	3.3152	3.3152	3.9167	2.2369	2.2369	2.6819	3.3974	1.0980	1.0980	3.3974	2.6819
C8	2.5208	1.5019	2.9204	1.5852	2.9204	2.4527	2.4527		3.3152	3.9167	2.2369	2.2369	3.9167	3.3152	3.3974	2.6819	2.6819	3.3974	1.0980	1.0980
H9	2.1181	3.2683	1.0980	2.6819	3.3974	2.2369	3.9167	3.3152		1.7733	3.6649	2.4410	3.6649	4.2143	2.9809	2.3960	4.8478	4.3786	3.4204	4.3786
H10	2.1181	3.2683	1.0980	3.3974	2.6819	2.2369	3.3152	3.9167	1.7733		4.2143	3.6649	2.4410	3.6649	2.3960	2.9809	4.3786	3.4204	4.3786	4.8478
H11	2.1181	3.2683	3.3974	1.0980	2.6819	3.9167	3.3152	2.2369	3.6649	4.2143		1.7733	3.6649	2.4410	4.8478	4.3786	3.4204	4.3786	2.9809	2.3960
H12	2.1181	3.2683	2.6819	1.0980	3.3974	3.3152	3.9167	2.2369	2.4410	3.6649	1.7733		4.2143	3.6649	4.3786	3.4204	4.3786	4.8478	2.3960	2.9809
H13	2.1181	3.2683	2.6819	3.3974	1.0980	3.3152	2.2369	3.9167	3.6649	2.4410	3.6649	4.2143		1.7733	3.4204	4.3786	2.9809	2.3960	4.8478	4.3786
H14	2.1181	3.2683	3.3974	2.6819	1.0980	3.9167	2.2369	3.3152	4.2143	3.6649	2.4410	3.6649	1.7733		4.3786	4.8478	2.3960	2.9809	4.3786	3.4204
H15	3.2683	2.1181	2.2369	3.9167	3.3152	1.0980	2.6819	3.3974	2.9809	2.3960	4.8478	4.3786	3.4204	4.3786		1.7733	3.6649	2.4410	3.6649	4.2143
H16	3.2683	2.1181	2.2369	3.3152	3.9167	1.0980	3.3974	2.6819	2.3960	2.9809	4.3786	3.4204	4.3786	4.8478	1.7733		4.2143	3.6649	2.4410	3.6649
H17	3.2683	2.1181	3.9167	3.3152	2.2369	3.3974	1.0980	2.6819	4.8478	4.3786	3.4204	4.3786	2.9809	2.3960	3.6649	4.2143		1.7733	3.6649	2.4410
H18	3.2683	2.1181	3.3152	3.9167	2.2369	2.6819	1.0980	3.3974	4.3786	3.4204	4.3786	4.8478	2.3960	2.9809	2.4410	3.6649	1.7733		4.2143	3.6649
H19	3.2683	2.1181	3.3152	2.2369	3.9167	2.6819	3.3974	1.0980	3.4204	4.3786	2.9809	2.3960	4.8478	4.3786	3.6649	2.4410	3.6649	4.2143		1.7733
H20	3.2683	2.1181	3.9167	2.2369	3.3152	3.3974	2.6819	1.0980	4.3786	4.8478	2.3960	2.9809	4.3786	3.4204	4.2143	3.6649	2.4410	3.6649	1.7733

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.459	N1	C3	H9	108.104
N1	C3	H10	108.104	N1	C4	C8	109.459
N1	C4	H11	108.104	N1	C4	H12	108.104
N1	C5	C7	109.459	N1	C5	H13	108.104
N1	C5	H14	108.104	N2	C6	C3	109.459
N2	C6	H15	108.104	N2	C6	H16	108.104
N2	C7	C5	109.459	N2	C7	H17	108.104
N2	C7	H18	108.104	N2	C8	C4	109.459
N2	C8	H19	108.104	N2	C8	H20	108.104
C3	N1	C4	109.484	C3	N1	C5	109.484
C3	C6	H15	111.668	C3	C6	H16	111.668
C4	N1	C5	109.484	C4	C8	H19	111.668
C4	C8	H20	111.668	C5	C6	H15	101.298
C5	C6	H16	150.939	C6	N2	C7	109.484
C6	N2	C8	109.484	C6	C3	H9	111.668
C6	C3	H10	111.668	C7	N2	C8	109.484
C7	C5	H13	111.668	C7	C5	H14	111.668
C8	C4	H11	111.668	C8	C4	H12	111.668
H9	C3	H10	107.704	H11	C4	H12	107.704
H13	C5	H14	107.704	H15	C6	H16	107.704
H17	C7	H18	107.704	H19	C8	H20	107.704

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	N	-0.038
2	N	-0.038
3	C	-0.269
4	C	-0.269
5	C	-0.269
6	C	-0.269
7	C	-0.269
8	C	-0.269
9	H	0.141
10	H	0.141
11	H	0.141
12	H	0.141
13	H	0.141
14	H	0.141
15	H	0.141
16	H	0.141
17	H	0.141
18	H	0.141
19	H	0.141
20	H	0.141

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	-46.835	0.000	0.000
y	0.000	-46.835	0.000
z	0.000	0.000	-60.411

Traceless
	x	y	z
x	6.788	0.000	0.000
y	0.000	6.788	0.000
z	0.000	0.000	-13.576

Polar
3z²-r²	-27.152
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	12.094	0.000	0.000
y	0.000	12.097	0.000
z	0.000	0.000	10.498

<r²> (average value of r²) Å²

<r²>	182.947
(<r²>)^1/2	13.526

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-60.798349
Energy at 298.15K	-60.815342
HF Energy	-60.798349
Nuclear repulsion energy	228.007770

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3043	2965	0.00
2	A₁	3017	2940	0.00
3	A₁	1513	1475	0.00
4	A₁	1336	1302	0.00
5	A₁	1256	1224	0.00
6	A₁	1019	993	0.00
7	A₁	938	914	0.00
8	A₁	775	755	0.00
9	A₁	587	572	0.00
10	A₁	67	66	0.00
11	A₂	3067	2989	0.02
12	A₂	2997	2921	162.59
13	A₂	1508	1469	7.19
14	A₂	1364	1329	4.08
15	A₂	1183	1152	0.00
16	A₂	969	945	16.96
17	A₂	811	790	0.01
18	A₂	704	686	75.31
19	E	3079	3000	138.83
19	E	3079	3000	138.98
20	E	3049	2972	0.05
20	E	3049	2972	0.05
21	E	3005	2929	158.81
21	E	3005	2929	158.79
22	E	2993	2917	0.01
22	E	2993	2917	0.01
23	E	1505	1466	14.62
23	E	1505	1466	14.62
24	E	1497	1458	0.00
24	E	1497	1458	0.00
25	E	1344	1310	5.63
25	E	1344	1310	5.63
26	E	1337	1303	0.01
26	E	1337	1303	0.01
27	E	1322	1288	0.02
27	E	1322	1288	0.02
28	E	1321	1288	0.04
28	E	1321	1288	0.04
29	E	1200	1169	0.00
29	E	1200	1169	0.00
30	E	1059	1032	41.37
30	E	1059	1032	41.36
31	E	1018	992	0.01
31	E	1018	992	0.01
32	E	879	856	2.56
32	E	879	856	2.56
33	E	825	804	6.28
33	E	825	804	6.28
34	E	574	560	0.00
34	E	574	560	0.00
35	E	411	401	0.02
35	E	411	401	0.02
36	E	325	317	0.00
36	E	325	317	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39820.5 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 38805.0 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-121G

A	B	C
0.08491	0.08079	0.08079

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.293
N2	0.000	0.000	-1.293
C3	-0.005	1.416	0.793
C4	1.229	-0.704	0.793
C5	-1.224	-0.712	0.793
C6	0.005	1.416	-0.793
C7	-1.229	-0.704	-0.793
C8	1.224	-0.712	-0.793
H9	0.876	1.927	1.203
H10	-0.897	1.916	1.192
H11	1.231	-1.722	1.203
H12	2.108	-0.181	1.192
H13	-2.107	-0.205	1.203
H14	-1.211	-1.735	1.192
H15	-0.876	1.927	-1.203
H16	0.897	1.916	-1.192
H17	-1.231	-1.722	-1.203
H18	-2.108	-0.181	-1.192
H19	2.107	-0.205	-1.203
H20	1.211	-1.735	-1.192

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		2.5858	1.5019	1.5019	1.5019	2.5208	2.5208	2.5208	2.1187	2.1177	2.1187	2.1177	2.1187	2.1177	3.2730	3.2636	3.2730	3.2636	3.2730	3.2636
N2	2.5858		2.5208	2.5208	2.5208	1.5019	1.5019	1.5019	3.2730	3.2636	3.2730	3.2636	3.2730	3.2636	2.1187	2.1177	2.1187	2.1177	2.1187	2.1177
C3	1.5019	2.5208		2.4527	2.4527	1.5851	2.9165	2.9242	1.0980	1.0981	3.3977	2.6780	2.6861	3.3972	2.2371	2.2365	3.9162	3.3035	3.3269	3.9170
C4	1.5019	2.5208	2.4527		2.4527	2.9165	2.9242	1.5851	2.6861	3.3972	1.0980	1.0981	3.3977	2.6780	3.9162	3.3035	3.3269	3.9170	2.2371	2.2365
C5	1.5019	2.5208	2.4527	2.4527		2.9242	1.5851	2.9165	3.3977	2.6780	2.6861	3.3972	1.0980	1.0981	3.3269	3.9170	2.2371	2.2365	3.9162	3.3035
C6	2.5208	1.5019	1.5851	2.9165	2.9242		2.4527	2.4527	2.2371	2.2365	3.9162	3.3035	3.3269	3.9170	1.0980	1.0981	3.3977	2.6780	2.6861	3.3972
C7	2.5208	1.5019	2.9165	2.9242	1.5851	2.4527		2.4527	3.9162	3.3035	3.3269	3.9170	2.2371	2.2365	2.6861	3.3972	1.0980	1.0981	3.3977	2.6780
C8	2.5208	1.5019	2.9242	1.5851	2.9165	2.4527	2.4527		3.3269	3.9170	2.2371	2.2365	3.9162	3.3035	3.3977	2.6780	2.6861	3.3972	1.0980	1.0981
H9	2.1187	3.2730	1.0980	2.6861	3.3977	2.2371	3.9162	3.3269		1.7733	3.6664	2.4413	3.6664	4.2145	2.9772	2.3958	4.8527	4.3688	3.4423	4.3884
H10	2.1177	3.2636	1.0981	3.3972	2.6780	2.2365	3.3035	3.9170	1.7733		4.2145	3.6638	2.4413	3.6638	2.3958	2.9840	4.3688	3.3984	4.3884	4.8428
H11	2.1187	3.2730	3.3977	1.0980	2.6861	3.9162	3.3269	2.2371	3.6664	4.2145		1.7733	3.6664	2.4413	4.8527	4.3688	3.4423	4.3884	2.9772	2.3958
H12	2.1177	3.2636	2.6780	1.0981	3.3972	3.3035	3.9170	2.2365	2.4413	3.6638	1.7733		4.2145	3.6638	4.3688	3.3984	4.3884	4.8428	2.3958	2.9840
H13	2.1187	3.2730	2.6861	3.3977	1.0980	3.3269	2.2371	3.9162	3.6664	2.4413	3.6664	4.2145		1.7733	3.4423	4.3884	2.9772	2.3958	4.8527	4.3688
H14	2.1177	3.2636	3.3972	2.6780	1.0981	3.9170	2.2365	3.3035	4.2145	3.6638	2.4413	3.6638	1.7733		4.3884	4.8428	2.3958	2.9840	4.3688	3.3984
H15	3.2730	2.1187	2.2371	3.9162	3.3269	1.0980	2.6861	3.3977	2.9772	2.3958	4.8527	4.3688	3.4423	4.3884		1.7733	3.6664	2.4413	3.6664	4.2145
H16	3.2636	2.1177	2.2365	3.3035	3.9170	1.0981	3.3972	2.6780	2.3958	2.9840	4.3688	3.3984	4.3884	4.8428	1.7733		4.2145	3.6638	2.4413	3.6638
H17	3.2730	2.1187	3.9162	3.3269	2.2371	3.3977	1.0980	2.6861	4.8527	4.3688	3.4423	4.3884	2.9772	2.3958	3.6664	4.2145		1.7733	3.6664	2.4413
H18	3.2636	2.1177	3.3035	3.9170	2.2365	2.6780	1.0981	3.3972	4.3688	3.3984	4.3884	4.8428	2.3958	2.9840	2.4413	3.6638	1.7733		4.2145	3.6638
H19	3.2730	2.1187	3.3269	2.2371	3.9162	2.6861	3.3977	1.0980	3.4423	4.3884	2.9772	2.3958	4.8527	4.3688	3.6664	2.4413	3.6664	4.2145		1.7733
H20	3.2636	2.1177	3.9170	2.2365	3.3035	3.3972	2.6780	1.0981	4.3884	4.8428	2.3958	2.9840	4.3688	3.3984	4.2145	3.6638	2.4413	3.6638	1.7733

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.459	N1	C3	H9	108.154
N1	C3	H10	108.071	N1	C4	C8	109.459
N1	C4	H11	108.154	N1	C4	H12	108.071
N1	C5	C7	109.459	N1	C5	H13	108.154
N1	C5	H14	108.071	N2	C6	C3	109.459
N2	C6	H15	108.154	N2	C6	H16	108.071
N2	C7	C5	109.459	N2	C7	H17	108.154
N2	C7	H18	108.071	N2	C8	C4	109.459
N2	C8	H19	108.154	N2	C8	H20	108.071
C3	N1	C4	109.482	C3	N1	C5	109.482
C3	C6	H15	111.685	C3	C6	H16	111.640
C4	N1	C5	109.482	C4	C8	H19	111.685
C4	C8	H20	111.640	C5	C6	H15	101.788
C5	C6	H16	150.454	C6	N2	C7	109.482
C6	N2	C8	109.482	C6	C3	H9	111.685
C6	C3	H10	111.640	C7	N2	C8	109.482
C7	C5	H13	111.685	C7	C5	H14	111.640
C8	C4	H11	111.685	C8	C4	H12	111.640
H9	C3	H10	107.699	H11	C4	H12	107.699
H13	C5	H14	107.699	H15	C6	H16	107.699
H17	C7	H18	107.699	H19	C8	H20	107.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	N	-0.038
2	N	-0.038
3	C	-0.270
4	C	-0.270
5	C	-0.270
6	C	-0.270
7	C	-0.270
8	C	-0.270
9	H	0.141
10	H	0.141
11	H	0.141
12	H	0.141
13	H	0.141
14	H	0.141
15	H	0.141
16	H	0.141
17	H	0.141
18	H	0.141
19	H	0.141
20	H	0.141

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	-46.833	0.000	0.000
y	0.000	-46.833	0.000
z	0.000	0.000	-60.413

Traceless
	x	y	z
x	6.790	0.000	0.000
y	0.000	6.790	0.000
z	0.000	0.000	-13.581

Polar
3z²-r²	-27.161
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	12.094	0.000	0.000
y	0.000	12.097	0.000
z	0.000	0.000	10.497

<r²> (average value of r²) Å²

<r²>	182.947
(<r²>)^1/2	13.526

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3LYP/CEP-121G

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-121G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)