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 M06-2X/3-21G*

	hartrees
Energy at 0K	-343.293339
Energy at 298.15K	-343.310417
HF Energy	-343.293339
Nuclear repulsion energy	420.764782

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3061	2900	0.00
2	A₁'	1543	1461	0.00
3	A₁'	1360	1288	0.00
4	A₁'	945	895	0.00
5	A₁'	813	770	0.00
6	A₁'	585	554	0.00
7	A₁"	3092	2929	0.00
8	A₁"	1300	1231	0.00
9	A₁"	1025	971	0.00
10	A₁"	81	77	0.00
11	A₂'	3113	2949	0.00
12	A₂'	1224	1159	0.00
13	A₂'	810	767	0.00
14	A₂"	3050	2889	80.05
15	A₂"	1533	1452	9.43
16	A₂"	1402	1328	0.22
17	A₂"	997	944	20.05
18	A₂"	718	680	74.97
19	E'	3120	2955	42.00
19	E'	3120	2955	41.85
20	E'	3055	2894	63.12
20	E'	3055	2894	62.72
21	E'	1533	1452	14.67
21	E'	1533	1452	14.78
22	E'	1374	1301	6.44
22	E'	1374	1301	6.45
23	E'	1344	1273	4.07
23	E'	1344	1273	4.10
24	E'	1095	1037	28.99
24	E'	1094	1036	29.00
25	E'	892	845	3.08
25	E'	892	845	3.14
26	E'	834	790	6.92
26	E'	834	790	6.90
27	E'	419	397	0.10
27	E'	419	397	0.11
28	E"	3095	2932	0.00
28	E"	3095	2932	0.00
29	E"	3048	2887	0.00
29	E"	3048	2887	0.00
30	E"	1522	1442	0.00
30	E"	1522	1442	0.00
31	E"	1372	1299	0.00
31	E"	1372	1299	0.00
32	E"	1359	1288	0.00
32	E"	1359	1288	0.00
33	E"	1220	1155	0.00
33	E"	1219	1155	0.00
34	E"	1050	995	0.00
34	E"	1050	994	0.00
35	E"	587	556	0.00
35	E"	587	556	0.00
36	E"	333	315	0.00
36	E"	333	315	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40574.9 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 38432.6 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 M06-2X/3-21G*

A	B	C
0.08649	0.08207	0.08207

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

Geometric Data calculated at M06-2X/3-21G*

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	1.403	0.786
C4	1.215	-0.701	0.786
C5	-1.215	-0.701	0.786
C6	0.000	1.403	-0.786
C7	-1.215	-0.701	-0.786
C8	1.215	-0.701	-0.786
H9	0.889	1.900	1.185
H10	-0.889	1.900	1.185
H11	1.201	-1.721	1.185
H12	2.091	-0.180	1.185
H13	-2.091	-0.180	1.185
H14	-1.201	-1.721	1.185
H15	-0.889	1.900	-1.185
H16	0.889	1.900	-1.185
H17	-1.201	-1.721	-1.185
H18	-2.091	-0.180	-1.185
H19	2.091	-0.180	-1.185
H20	1.201	-1.721	-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		2.5757	1.4896	1.4896	1.4896	2.5039	2.5039	2.5039	2.1008	2.1008	2.1008	2.1008	2.1008	2.1008	3.2432	3.2432	3.2432	3.2432	3.2432	3.2432
N2	2.5757		2.5039	2.5039	2.5039	1.4896	1.4896	1.4896	3.2432	3.2432	3.2432	3.2432	3.2432	3.2432	2.1008	2.1008	2.1008	2.1008	2.1008	2.1008
C3	1.4896	2.5039		2.4295	2.4295	1.5725	2.8940	2.8940	1.0945	1.0945	3.3698	2.6522	2.6522	3.3698	2.2193	2.2193	3.8837	3.2804	3.2804	3.8837
C4	1.4896	2.5039	2.4295		2.4295	2.8940	2.8940	1.5725	2.6522	3.3698	1.0945	1.0945	3.3698	2.6522	3.8837	3.2804	3.2804	3.8837	2.2193	2.2193
C5	1.4896	2.5039	2.4295	2.4295		2.8940	1.5725	2.8940	3.3698	2.6522	2.6522	3.3698	1.0945	1.0945	3.2804	3.8837	2.2193	2.2193	3.8837	3.2804
C6	2.5039	1.4896	1.5725	2.8940	2.8940		2.4295	2.4295	2.2193	2.2193	3.8837	3.2804	3.2804	3.8837	1.0945	1.0945	3.3698	2.6522	2.6522	3.3698
C7	2.5039	1.4896	2.8940	2.8940	1.5725	2.4295		2.4295	3.8837	3.2804	3.2804	3.8837	2.2193	2.2193	2.6522	3.3698	1.0945	1.0945	3.3698	2.6522
C8	2.5039	1.4896	2.8940	1.5725	2.8940	2.4295	2.4295		3.2804	3.8837	2.2193	2.2193	3.8837	3.2804	3.3698	2.6522	2.6522	3.3698	1.0945	1.0945
H9	2.1008	3.2432	1.0945	2.6522	3.3698	2.2193	3.8837	3.2804		1.7790	3.6343	2.4021	3.6343	4.1811	2.9635	2.3702	4.8062	4.3389	3.3746	4.3389
H10	2.1008	3.2432	1.0945	3.3698	2.6522	2.2193	3.2804	3.8837	1.7790		4.1811	3.6343	2.4021	3.6343	2.3702	2.9635	4.3389	3.3746	4.3389	4.8062
H11	2.1008	3.2432	3.3698	1.0945	2.6522	3.8837	3.2804	2.2193	3.6343	4.1811		1.7790	3.6343	2.4021	4.8062	4.3389	3.3746	4.3389	2.9635	2.3702
H12	2.1008	3.2432	2.6522	1.0945	3.3698	3.2804	3.8837	2.2193	2.4021	3.6343	1.7790		4.1811	3.6343	4.3389	3.3746	4.3389	4.8062	2.3702	2.9635
H13	2.1008	3.2432	2.6522	3.3698	1.0945	3.2804	2.2193	3.8837	3.6343	2.4021	3.6343	4.1811		1.7790	3.3746	4.3389	2.9635	2.3702	4.8062	4.3389
H14	2.1008	3.2432	3.3698	2.6522	1.0945	3.8837	2.2193	3.2804	4.1811	3.6343	2.4021	3.6343	1.7790		4.3389	4.8062	2.3702	2.9635	4.3389	3.3746
H15	3.2432	2.1008	2.2193	3.8837	3.2804	1.0945	2.6522	3.3698	2.9635	2.3702	4.8062	4.3389	3.3746	4.3389		1.7790	3.6343	2.4021	3.6343	4.1811
H16	3.2432	2.1008	2.2193	3.2804	3.8837	1.0945	3.3698	2.6522	2.3702	2.9635	4.3389	3.3746	4.3389	4.8062	1.7790		4.1811	3.6343	2.4021	3.6343
H17	3.2432	2.1008	3.8837	3.2804	2.2193	3.3698	1.0945	2.6522	4.8062	4.3389	3.3746	4.3389	2.9635	2.3702	3.6343	4.1811		1.7790	3.6343	2.4021
H18	3.2432	2.1008	3.2804	3.8837	2.2193	2.6522	1.0945	3.3698	4.3389	3.3746	4.3389	4.8062	2.3702	2.9635	2.4021	3.6343	1.7790		4.1811	3.6343
H19	3.2432	2.1008	3.2804	2.2193	3.8837	2.6522	3.3698	1.0945	3.3746	4.3389	2.9635	2.3702	4.8062	4.3389	3.6343	2.4021	3.6343	4.1811		1.7790
H20	3.2432	2.1008	3.8837	2.2193	3.2804	3.3698	2.6522	1.0945	4.3389	4.8062	2.3702	2.9635	4.3389	3.3746	4.1811	3.6343	2.4021	3.6343	1.7790

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.678	N1	C3	H9	107.790
N1	C3	H10	107.790	N1	C4	C8	109.678
N1	C4	H11	107.790	N1	C4	H12	107.790
N1	C5	C7	109.678	N1	C5	H13	107.790
N1	C5	H14	107.790	N2	C6	C3	109.678
N2	C6	H15	107.790	N2	C6	H16	107.790
N2	C7	C5	109.678	N2	C7	H17	107.790
N2	C7	H18	107.790	N2	C8	C4	109.678
N2	C8	H19	107.790	N2	C8	H20	107.790
C3	N1	C4	109.264	C3	N1	C5	109.264
C3	C6	H15	111.370	C3	C6	H16	111.370
C4	N1	C5	109.264	C4	C8	H19	111.370
C4	C8	H20	111.370	C5	C6	H15	100.808
C5	C6	H16	150.428	C6	N2	C7	109.264
C6	N2	C8	109.264	C6	C3	H9	111.370
C6	C3	H10	111.370	C7	N2	C8	109.264
C7	C5	H13	111.370	C7	C5	H14	111.370
C8	C4	H11	111.370	C8	C4	H12	111.370
H9	C3	H10	108.711	H11	C4	H12	108.711
H13	C5	H14	108.711	H15	C6	H16	108.711
H17	C7	H18	108.711	H19	C8	H20	108.711

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.485
2	N	-0.485
3	C	-0.257
4	C	-0.257
5	C	-0.257
6	C	-0.257
7	C	-0.257
8	C	-0.257
9	H	0.209
10	H	0.209
11	H	0.209
12	H	0.209
13	H	0.209
14	H	0.209
15	H	0.209
16	H	0.209
17	H	0.209
18	H	0.209
19	H	0.209
20	H	0.209

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	-46.318	0.000	0.000
y	0.000	-46.318	0.000
z	0.000	0.000	-58.969

Traceless
	x	y	z
x	6.326	0.000	0.000
y	0.000	6.326	0.000
z	0.000	0.000	-12.652

Polar
3z²-r²	-25.303
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	10.242	0.000	0.000
y	0.000	10.236	0.000
z	0.000	0.000	8.554

<r²> (average value of r²) Å²

<r²>	217.552
(<r²>)^1/2	14.750

Conformer 2 (D3)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-343.293333
Energy at 298.15K	-343.310438
HF Energy	-343.293333
Nuclear repulsion energy	420.735485

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	2930	0.00
2	A₁	3063	2901	0.00
3	A₁	1553	1471	0.00
4	A₁	1356	1285	0.00
5	A₁	1295	1227	0.00
6	A₁	1029	974	0.00
7	A₁	948	897	0.00
8	A₁	811	769	0.00
9	A₁	586	555	0.00
10	A₁	82	78	0.00
11	A₂	3114	2950	0.54
12	A₂	3052	2891	78.99
13	A₂	1542	1461	9.68
14	A₂	1399	1325	0.32
15	A₂	1219	1155	0.00
16	A₂	996	943	20.23
17	A₂	815	772	0.03
18	A₂	717	679	74.02
19	E	3121	2956	41.56
19	E	3121	2956	41.43
20	E	3097	2933	0.99
20	E	3097	2933	1.01
21	E	3057	2895	61.88
21	E	3057	2895	61.49
22	E	3050	2889	0.06
22	E	3050	2889	0.05
23	E	1541	1460	14.97
23	E	1541	1460	15.06
24	E	1529	1448	0.08
24	E	1529	1448	0.08
25	E	1371	1299	5.83
25	E	1371	1299	5.82
26	E	1369	1296	0.21
26	E	1369	1296	0.20
27	E	1356	1285	0.02
27	E	1356	1285	0.02
28	E	1340	1269	3.95
28	E	1340	1269	3.93
29	E	1221	1156	0.01
29	E	1220	1156	0.01
30	E	1092	1034	28.59
30	E	1091	1034	28.60
31	E	1050	994	0.02
31	E	1049	994	0.02
32	E	894	847	3.16
32	E	894	847	3.21
33	E	843	798	7.09
33	E	843	798	7.06
34	E	587	556	0.01
34	E	587	556	0.01
35	E	423	401	0.09
35	E	423	401	0.10
36	E	338	320	0.00
36	E	338	320	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40610.6 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 38466.4 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 M06-2X/3-21G*

A	B	C
0.08647	0.08208	0.08208

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.289
N2	0.000	0.000	-1.289
C3	-0.019	1.403	0.785
C4	1.224	-0.685	0.785
C5	-1.205	-0.718	0.785
C6	0.019	1.403	-0.785
C7	-1.224	-0.685	-0.785
C8	1.205	-0.718	-0.785
H9	0.846	1.923	1.207
H10	-0.930	1.878	1.162
H11	1.242	-1.695	1.207
H12	2.092	-0.134	1.162
H13	-2.089	-0.229	1.207
H14	-1.162	-1.745	1.162
H15	-0.846	1.923	-1.207
H16	0.930	1.878	-1.162
H17	-1.242	-1.695	-1.207
H18	-2.092	-0.134	-1.162
H19	2.089	-0.229	-1.207
H20	1.162	-1.745	-1.162

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		2.5782	1.4906	1.4906	1.4906	2.5042	2.5042	2.5042	2.1028	2.0998	2.1028	2.0998	2.1028	2.0998	3.2626	3.2251	3.2626	3.2251	3.2626	3.2251
N2	2.5782		2.5042	2.5042	2.5042	1.4906	1.4906	1.4906	3.2626	3.2251	3.2626	3.2251	3.2626	3.2251	2.1028	2.0998	2.1028	2.0998	2.1028	2.0998
C3	1.4906	2.5042		2.4298	2.4298	1.5710	2.8771	2.9091	1.0943	1.0945	3.3707	2.6378	2.6688	3.3694	2.2189	2.2179	3.8805	3.2325	3.3275	3.8848
C4	1.4906	2.5042	2.4298		2.4298	2.8771	2.9091	1.5710	2.6688	3.3694	1.0943	1.0945	3.3707	2.6378	3.8805	3.2325	3.3275	3.8848	2.2189	2.2179
C5	1.4906	2.5042	2.4298	2.4298		2.9091	1.5710	2.8771	3.3707	2.6378	2.6688	3.3694	1.0943	1.0945	3.3275	3.8848	2.2189	2.2179	3.8805	3.2325
C6	2.5042	1.4906	1.5710	2.8771	2.9091		2.4298	2.4298	2.2189	2.2179	3.8805	3.2325	3.3275	3.8848	1.0943	1.0945	3.3707	2.6378	2.6688	3.3694
C7	2.5042	1.4906	2.8771	2.9091	1.5710	2.4298		2.4298	3.8805	3.2325	3.3275	3.8848	2.2189	2.2179	2.6688	3.3694	1.0943	1.0945	3.3707	2.6378
C8	2.5042	1.4906	2.9091	1.5710	2.8771	2.4298	2.4298		3.3275	3.8848	2.2189	2.2179	3.8805	3.2325	3.3707	2.6378	2.6688	3.3694	1.0943	1.0945
H9	2.1028	3.2626	1.0943	2.6688	3.3707	2.2189	3.8805	3.3275		1.7775	3.6393	2.4050	3.6393	4.1817	2.9480	2.3708	4.8245	4.2982	3.4640	4.3776
H10	2.0998	3.2251	1.0945	3.3694	2.6378	2.2179	3.2325	3.8848	1.7775		4.1817	3.6303	2.4050	3.6303	2.3708	2.9768	4.2982	3.2863	4.3776	4.7856
H11	2.1028	3.2626	3.3707	1.0943	2.6688	3.8805	3.3275	2.2189	3.6393	4.1817		1.7775	3.6393	2.4050	4.8245	4.2982	3.4640	4.3776	2.9480	2.3708
H12	2.0998	3.2251	2.6378	1.0945	3.3694	3.2325	3.8848	2.2179	2.4050	3.6303	1.7775		4.1817	3.6303	4.2982	3.2863	4.3776	4.7856	2.3708	2.9768
H13	2.1028	3.2626	2.6688	3.3707	1.0943	3.3275	2.2189	3.8805	3.6393	2.4050	3.6393	4.1817		1.7775	3.4640	4.3776	2.9480	2.3708	4.8245	4.2982
H14	2.0998	3.2251	3.3694	2.6378	1.0945	3.8848	2.2179	3.2325	4.1817	3.6303	2.4050	3.6303	1.7775		4.3776	4.7856	2.3708	2.9768	4.2982	3.2863
H15	3.2626	2.1028	2.2189	3.8805	3.3275	1.0943	2.6688	3.3707	2.9480	2.3708	4.8245	4.2982	3.4640	4.3776		1.7775	3.6393	2.4050	3.6393	4.1817
H16	3.2251	2.0998	2.2179	3.2325	3.8848	1.0945	3.3694	2.6378	2.3708	2.9768	4.2982	3.2863	4.3776	4.7856	1.7775		4.1817	3.6303	2.4050	3.6303
H17	3.2626	2.1028	3.8805	3.3275	2.2189	3.3707	1.0943	2.6688	4.8245	4.2982	3.4640	4.3776	2.9480	2.3708	3.6393	4.1817		1.7775	3.6393	2.4050
H18	3.2251	2.0998	3.2325	3.8848	2.2179	2.6378	1.0945	3.3694	4.2982	3.2863	4.3776	4.7856	2.3708	2.9768	2.4050	3.6303	1.7775		4.1817	3.6303
H19	3.2626	2.1028	3.3275	2.2189	3.8805	2.6688	3.3707	1.0943	3.4640	4.3776	2.9480	2.3708	4.8245	4.2982	3.6393	2.4050	3.6393	4.1817		1.7775
H20	3.2251	2.0998	3.8848	2.2179	3.2325	3.3694	2.6378	1.0945	4.3776	4.7856	2.3708	2.9768	4.2982	3.2863	4.1817	3.6303	2.4050	3.6303	1.7775

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.730	N1	C3	H9	107.894
N1	C3	H10	107.649	N1	C4	C8	109.729
N1	C4	H11	107.894	N1	C4	H12	107.649
N1	C5	C7	109.730	N1	C5	H13	107.894
N1	C5	H14	107.649	N2	C6	C3	109.730
N2	C6	H15	107.894	N2	C6	H16	107.649
N2	C7	C5	109.729	N2	C7	H17	107.894
N2	C7	H18	107.649	N2	C8	C4	109.730
N2	C8	H19	107.894	N2	C8	H20	107.649
C3	N1	C4	109.187	C3	N1	C5	109.187
C3	C6	H15	111.465	C3	C6	H16	111.366
C4	N1	C5	109.187	C4	C8	H19	111.465
C4	C8	H20	111.366	C5	C6	H15	102.817
C5	C6	H16	148.526	C6	N2	C7	109.187
C6	N2	C8	109.187	C6	C3	H9	111.465
C6	C3	H10	111.366	C7	N2	C8	109.187
C7	C5	H13	111.465	C7	C5	H14	111.366
C8	C4	H11	111.465	C8	C4	H12	111.366
H9	C3	H10	108.599	H11	C4	H12	108.599
H13	C5	H14	108.599	H15	C6	H16	108.599
H17	C7	H18	108.599	H19	C8	H20	108.599

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.484
2	N	-0.484
3	C	-0.257
4	C	-0.257
5	C	-0.257
6	C	-0.257
7	C	-0.257
8	C	-0.257
9	H	0.210
10	H	0.209
11	H	0.210
12	H	0.209
13	H	0.210
14	H	0.209
15	H	0.210
16	H	0.209
17	H	0.210
18	H	0.209
19	H	0.210
20	H	0.209

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	-46.310	0.000	0.000
y	0.000	-46.310	0.000
z	0.000	0.000	-58.978

Traceless
	x	y	z
x	6.334	0.000	0.000
y	0.000	6.334	0.000
z	0.000	0.000	-12.668

Polar
3z²-r²	-25.336
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	10.244	0.000	-0.001
y	0.000	10.239	0.000
z	-0.001	0.000	8.549

<r²> (average value of r²) Å²

<r²>	217.564
(<r²>)^1/2	14.750

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)