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 wB97X-D/6-31+G**

	hartrees
Energy at 0K	-345.253992
Energy at 298.15K
HF Energy	-345.253992
Nuclear repulsion energy	425.246500

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 wB97X-D/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3078	2932	0.00
2	A₁'	1515	1443	0.00
3	A₁'	1377	1311	0.00
4	A₁'	989	942	0.00
5	A₁'	833	793	0.00
6	A₁'	581	553	0.00
7	A₁"	3108	2960	0.00
8	A₁"	1266	1205	0.00
9	A₁"	1029	980	0.00
10	A₁"	15i	14i	0.00
11	A₂'	3128	2979	0.00
12	A₂'	1204	1146	0.00
13	A₂'	811	773	0.00
14	A₂"	3065	2919	105.85
15	A₂"	1504	1432	10.01
16	A₂"	1390	1324	5.79
17	A₂"	1008	959	16.61
18	A₂"	792	754	76.53
19	E'	3134	2984	91.95
19	E'	3134	2984	92.29
20	E'	3072	2926	130.22
20	E'	3072	2926	130.21
21	E'	1501	1430	12.53
21	E'	1501	1430	12.57
22	E'	1371	1306	15.65
22	E'	1371	1306	15.68
23	E'	1341	1277	0.89
23	E'	1341	1277	0.89
24	E'	1122	1068	40.51
24	E'	1121	1068	40.42
25	E'	913	869	4.21
25	E'	913	869	4.23
26	E'	836	796	3.84
26	E'	836	796	3.81
27	E'	436	415	0.01
27	E'	436	415	0.01
28	E"	3110	2962	0.00
28	E"	3110	2962	0.00
29	E"	3064	2918	0.00
29	E"	3064	2918	0.00
30	E"	1487	1416	0.00
30	E"	1487	1416	0.00
31	E"	1362	1297	0.00
31	E"	1362	1297	0.00
32	E"	1333	1269	0.00
32	E"	1333	1269	0.00
33	E"	1217	1159	0.00
33	E"	1217	1159	0.00
34	E"	1068	1017	0.00
34	E"	1068	1017	0.00
35	E"	597	568	0.00
35	E"	597	568	0.00
36	E"	341	324	0.00
36	E"	341	324	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40633.4 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 38695.2 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 wB97X-D/6-31+G**

A	B	C
0.08911	0.08373	0.08373

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.279
N2	0.000	0.000	-1.279
C3	0.000	1.379	0.781
C4	1.194	-0.689	0.781
C5	-1.194	-0.689	0.781
C6	0.000	1.379	-0.781
C7	-1.194	-0.689	-0.781
C8	1.194	-0.689	-0.781
H9	0.882	1.888	1.184
H10	-0.882	1.888	1.184
H11	1.194	-1.708	1.184
H12	2.076	-0.180	1.184
H13	-2.076	-0.180	1.184
H14	-1.194	-1.708	1.184
H15	-0.882	1.888	-1.184
H16	0.882	1.888	-1.184
H17	-1.194	-1.708	-1.184
H18	-2.076	-0.180	-1.184
H19	2.076	-0.180	-1.184
H20	1.194	-1.708	-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		2.5586	1.4659	1.4659	1.4659	2.4789	2.4789	2.4789	2.0861	2.0861	2.0861	2.0861	2.0861	2.0861	3.2265	3.2265	3.2265	3.2265	3.2265	3.2265
N2	2.5586		2.4789	2.4789	2.4789	1.4659	1.4659	1.4659	3.2265	3.2265	3.2265	3.2265	3.2265	3.2265	2.0861	2.0861	2.0861	2.0861	2.0861	2.0861
C3	1.4659	2.4789		2.3878	2.3878	1.5620	2.8533	2.8533	1.0955	1.0955	3.3339	2.6272	2.6272	3.3339	2.2133	2.2133	3.8488	3.2558	3.2558	3.8488
C4	1.4659	2.4789	2.3878		2.3878	2.8533	2.8533	1.5620	2.6272	3.3339	1.0955	1.0955	3.3339	2.6272	3.8488	3.2558	3.2558	3.8488	2.2133	2.2133
C5	1.4659	2.4789	2.3878	2.3878		2.8533	1.5620	2.8533	3.3339	2.6272	2.6272	3.3339	1.0955	1.0955	3.2558	3.8488	2.2133	2.2133	3.8488	3.2558
C6	2.4789	1.4659	1.5620	2.8533	2.8533		2.3878	2.3878	2.2133	2.2133	3.8488	3.2558	3.2558	3.8488	1.0955	1.0955	3.3339	2.6272	2.6272	3.3339
C7	2.4789	1.4659	2.8533	2.8533	1.5620	2.3878		2.3878	3.8488	3.2558	3.2558	3.8488	2.2133	2.2133	2.6272	3.3339	1.0955	1.0955	3.3339	2.6272
C8	2.4789	1.4659	2.8533	1.5620	2.8533	2.3878	2.3878		3.2558	3.8488	2.2133	2.2133	3.8488	3.2558	3.3339	2.6272	2.6272	3.3339	1.0955	1.0955
H9	2.0861	3.2265	1.0955	2.6272	3.3339	2.2133	3.8488	3.2558		1.7644	3.6095	2.3880	3.6095	4.1524	2.9529	2.3678	4.7800	4.3168	3.3628	4.3168
H10	2.0861	3.2265	1.0955	3.3339	2.6272	2.2133	3.2558	3.8488	1.7644		4.1524	3.6095	2.3880	3.6095	2.3678	2.9529	4.3168	3.3628	4.3168	4.7800
H11	2.0861	3.2265	3.3339	1.0955	2.6272	3.8488	3.2558	2.2133	3.6095	4.1524		1.7644	3.6095	2.3880	4.7800	4.3168	3.3628	4.3168	2.9529	2.3678
H12	2.0861	3.2265	2.6272	1.0955	3.3339	3.2558	3.8488	2.2133	2.3880	3.6095	1.7644		4.1524	3.6095	4.3168	3.3628	4.3168	4.7800	2.3678	2.9529
H13	2.0861	3.2265	2.6272	3.3339	1.0955	3.2558	2.2133	3.8488	3.6095	2.3880	3.6095	4.1524		1.7644	3.3628	4.3168	2.9529	2.3678	4.7800	4.3168
H14	2.0861	3.2265	3.3339	2.6272	1.0955	3.8488	2.2133	3.2558	4.1524	3.6095	2.3880	3.6095	1.7644		4.3168	4.7800	2.3678	2.9529	4.3168	3.3628
H15	3.2265	2.0861	2.2133	3.8488	3.2558	1.0955	2.6272	3.3339	2.9529	2.3678	4.7800	4.3168	3.3628	4.3168		1.7644	3.6095	2.3880	3.6095	4.1524
H16	3.2265	2.0861	2.2133	3.2558	3.8488	1.0955	3.3339	2.6272	2.3678	2.9529	4.3168	3.3628	4.3168	4.7800	1.7644		4.1524	3.6095	2.3880	3.6095
H17	3.2265	2.0861	3.8488	3.2558	2.2133	3.3339	1.0955	2.6272	4.7800	4.3168	3.3628	4.3168	2.9529	2.3678	3.6095	4.1524		1.7644	3.6095	2.3880
H18	3.2265	2.0861	3.2558	3.8488	2.2133	2.6272	1.0955	3.3339	4.3168	3.3628	4.3168	4.7800	2.3678	2.9529	2.3880	3.6095	1.7644		4.1524	3.6095
H19	3.2265	2.0861	3.2558	2.2133	3.8488	2.6272	3.3339	1.0955	3.3628	4.3168	2.9529	2.3678	4.7800	4.3168	3.6095	2.3880	3.6095	4.1524		1.7644
H20	3.2265	2.0861	3.8488	2.2133	3.2558	3.3339	2.6272	1.0955	4.3168	4.7800	2.3678	2.9529	4.3168	3.3628	4.1524	3.6095	2.3880	3.6095	1.7644

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.873	N1	C3	H9	108.199
N1	C3	H10	108.199	N1	C4	C8	109.873
N1	C4	H11	108.199	N1	C4	H12	108.199
N1	C5	C7	109.873	N1	C5	H13	108.199
N1	C5	H14	108.199	N2	C6	C3	109.873
N2	C6	H15	108.199	N2	C6	H16	108.199
N2	C7	C5	109.873	N2	C7	H17	108.199
N2	C7	H18	108.199	N2	C8	C4	109.873
N2	C8	H19	108.199	N2	C8	H20	108.199
C3	N1	C4	109.067	C3	N1	C5	109.067
C3	C6	H15	111.579	C3	C6	H16	111.579
C4	N1	C5	109.067	C4	C8	H19	111.579
C4	C8	H20	111.579	C5	C6	H15	101.619
C5	C6	H16	151.082	C6	N2	C7	109.067
C6	N2	C8	109.067	C6	C3	H9	111.579
C6	C3	H10	111.579	C7	N2	C8	109.067
C7	C5	H13	111.579	C7	C5	H14	111.579
C8	C4	H11	111.579	C8	C4	H12	111.579
H9	C3	H10	107.276	H11	C4	H12	107.276
H13	C5	H14	107.276	H15	C6	H16	107.276
H17	C7	H18	107.276	H19	C8	H20	107.276

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.230
2	N	-0.230
3	C	-0.221
4	C	-0.221
5	C	-0.221
6	C	-0.221
7	C	-0.221
8	C	-0.221
9	H	0.149
10	H	0.149
11	H	0.149
12	H	0.149
13	H	0.149
14	H	0.149
15	H	0.149
16	H	0.149
17	H	0.149
18	H	0.149
19	H	0.149
20	H	0.149

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	-46.724	0.000	0.000
y	0.000	-46.724	0.000
z	0.000	0.000	-58.930

Traceless
	x	y	z
x	6.103	0.000	0.000
y	0.000	6.103	0.000
z	0.000	0.000	-12.207

Polar
3z²-r²	-24.413
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	11.808	0.000	0.000
y	0.000	11.807	0.000
z	0.000	0.000	11.023

<r²> (average value of r²) Å²

<r²>	213.840
(<r²>)^1/2	14.623

Conformer 2 (D3)

Jump to S1C1

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-345.254056
Energy at 298.15K	-345.271230
HF Energy	-345.254056
Nuclear repulsion energy	425.195062

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 wB97X-D/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	2961	0.00
2	A₁	3080	2933	0.00
3	A₁	1522	1450	0.00
4	A₁	1380	1314	0.00
5	A₁	1268	1207	0.00
6	A₁	1034	984	0.00
7	A₁	990	943	0.00
8	A₁	832	793	0.00
9	A₁	584	556	0.00
10	A₁	49	47	0.00
11	A₂	3130	2980	0.05
12	A₂	3066	2920	105.41
13	A₂	1510	1438	10.07
14	A₂	1393	1327	5.63
15	A₂	1207	1149	0.01
16	A₂	1007	959	16.83
17	A₂	818	779	0.34
18	A₂	792	754	75.62
19	E	3136	2986	91.45
19	E	3136	2986	91.80
20	E	3112	2963	0.19
20	E	3112	2963	0.19
21	E	3074	2927	129.98
21	E	3074	2927	129.97
22	E	3065	2919	0.06
22	E	3065	2919	0.06
23	E	1507	1436	12.40
23	E	1507	1436	12.44
24	E	1492	1421	0.00
24	E	1492	1421	0.00
25	E	1374	1309	13.48
25	E	1374	1309	13.49
26	E	1363	1298	1.26
26	E	1363	1298	1.24
27	E	1345	1281	1.05
27	E	1345	1281	1.05
28	E	1335	1271	0.03
28	E	1335	1271	0.03
29	E	1219	1160	0.00
29	E	1219	1160	0.00
30	E	1121	1068	40.48
30	E	1121	1067	40.39
31	E	1069	1018	0.01
31	E	1069	1018	0.01
32	E	914	871	4.33
32	E	914	871	4.35
33	E	843	803	3.95
33	E	843	803	3.92
34	E	598	569	0.00
34	E	598	569	0.00
35	E	439	418	0.01
35	E	438	418	0.01
36	E	345	329	0.00
36	E	345	329	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40735.9 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 38792.8 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 wB97X-D/6-31+G**

A	B	C
0.08907	0.08372	0.08372

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.283
N2	0.000	0.000	-1.283
C3	-0.001	1.380	0.779
C4	1.196	-0.689	0.779
C5	-1.195	-0.691	0.779
C6	0.001	1.380	-0.779
C7	-1.196	-0.689	-0.779
C8	1.195	-0.691	-0.779
H9	0.880	1.891	1.182
H10	-0.885	1.888	1.180
H11	1.197	-1.708	1.182
H12	2.077	-0.178	1.180
H13	-2.078	-0.183	1.182
H14	-1.193	-1.710	1.180
H15	-0.880	1.891	-1.182
H16	0.885	1.888	-1.180
H17	-1.197	-1.708	-1.182
H18	-2.077	-0.178	-1.180
H19	2.078	-0.183	-1.182
H20	1.193	-1.710	-1.180

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		2.5656	1.4691	1.4691	1.4691	2.4809	2.4809	2.4809	2.0880	2.0873	2.0880	2.0873	2.0880	2.0873	3.2287	3.2269	3.2287	3.2269	3.2287	3.2269
N2	2.5656		2.4809	2.4809	2.4809	1.4691	1.4691	1.4691	3.2287	3.2269	3.2287	3.2269	3.2287	3.2269	2.0880	2.0873	2.0880	2.0873	2.0880	2.0873
C3	1.4691	2.4809		2.3902	2.3902	1.5577	2.8522	2.8537	1.0953	1.0953	3.3364	2.6280	2.6302	3.3360	2.2087	2.2090	3.8483	3.2520	3.2570	3.8484
C4	1.4691	2.4809	2.3902		2.3902	2.8522	2.8537	1.5577	2.6302	3.3360	1.0953	1.0953	3.3364	2.6280	3.8483	3.2520	3.2570	3.8484	2.2087	2.2090
C5	1.4691	2.4809	2.3902	2.3902		2.8537	1.5577	2.8522	3.3364	2.6280	2.6302	3.3360	1.0953	1.0953	3.2570	3.8484	2.2087	2.2090	3.8483	3.2520
C6	2.4809	1.4691	1.5577	2.8522	2.8537		2.3902	2.3902	2.2087	2.2090	3.8483	3.2520	3.2570	3.8484	1.0953	1.0953	3.3364	2.6280	2.6302	3.3360
C7	2.4809	1.4691	2.8522	2.8537	1.5577	2.3902		2.3902	3.8483	3.2520	3.2570	3.8484	2.2087	2.2090	2.6302	3.3360	1.0953	1.0953	3.3364	2.6280
C8	2.4809	1.4691	2.8537	1.5577	2.8522	2.3902	2.3902		3.2570	3.8484	2.2087	2.2090	3.8483	3.2520	3.3364	2.6280	2.6302	3.3360	1.0953	1.0953
H9	2.0880	3.2287	1.0953	2.6302	3.3364	2.2087	3.8483	3.2570		1.7647	3.6123	2.3900	3.6123	4.1547	2.9472	2.3621	4.7804	4.3133	3.3649	4.3177
H10	2.0873	3.2269	1.0953	3.3360	2.6280	2.2090	3.2520	3.8484	1.7647		4.1547	3.6109	2.3900	3.6109	2.3621	2.9498	4.3133	3.3557	4.3177	4.7781
H11	2.0880	3.2287	3.3364	1.0953	2.6302	3.8483	3.2570	2.2087	3.6123	4.1547		1.7647	3.6123	2.3900	4.7804	4.3133	3.3649	4.3177	2.9472	2.3621
H12	2.0873	3.2269	2.6280	1.0953	3.3360	3.2520	3.8484	2.2090	2.3900	3.6109	1.7647		4.1547	3.6109	4.3133	3.3557	4.3177	4.7781	2.3621	2.9498
H13	2.0880	3.2287	2.6302	3.3364	1.0953	3.2570	2.2087	3.8483	3.6123	2.3900	3.6123	4.1547		1.7647	3.3649	4.3177	2.9472	2.3621	4.7804	4.3133
H14	2.0873	3.2269	3.3360	2.6280	1.0953	3.8484	2.2090	3.2520	4.1547	3.6109	2.3900	3.6109	1.7647		4.3177	4.7781	2.3621	2.9498	4.3133	3.3557
H15	3.2287	2.0880	2.2087	3.8483	3.2570	1.0953	2.6302	3.3364	2.9472	2.3621	4.7804	4.3133	3.3649	4.3177		1.7647	3.6123	2.3900	3.6123	4.1547
H16	3.2269	2.0873	2.2090	3.2520	3.8484	1.0953	3.3360	2.6280	2.3621	2.9498	4.3133	3.3557	4.3177	4.7781	1.7647		4.1547	3.6109	2.3900	3.6109
H17	3.2287	2.0880	3.8483	3.2570	2.2087	3.3364	1.0953	2.6302	4.7804	4.3133	3.3649	4.3177	2.9472	2.3621	3.6123	4.1547		1.7647	3.6123	2.3900
H18	3.2269	2.0873	3.2520	3.8484	2.2090	2.6280	1.0953	3.3360	4.3133	3.3557	4.3177	4.7781	2.3621	2.9498	2.3900	3.6109	1.7647		4.1547	3.6109
H19	3.2287	2.0880	3.2570	2.2087	3.8483	2.6302	3.3364	1.0953	3.3649	4.3177	2.9472	2.3621	4.7804	4.3133	3.6123	2.3900	3.6123	4.1547		1.7647
H20	3.2269	2.0873	3.8484	2.2090	3.2520	3.3360	2.6280	1.0953	4.3177	4.7781	2.3621	2.9498	4.3133	3.3557	4.1547	3.6109	2.3900	3.6109	1.7647

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.062	N1	C3	H9	108.140
N1	C3	H10	108.077	N1	C4	C8	110.062
N1	C4	H11	108.140	N1	C4	H12	108.077
N1	C5	C7	110.062	N1	C5	H13	108.140
N1	C5	H14	108.077	N2	C6	C3	110.062
N2	C6	H15	108.140	N2	C6	H16	108.077
N2	C7	C5	110.062	N2	C7	H17	108.140
N2	C7	H18	108.077	N2	C8	C4	110.062
N2	C8	H19	108.140	N2	C8	H20	108.077
C3	N1	C4	108.874	C3	N1	C5	108.874
C3	C6	H15	111.534	C3	C6	H16	111.553
C4	N1	C5	108.874	C4	C8	H19	111.534
C4	C8	H20	111.553	C5	C6	H15	101.669
C5	C6	H16	150.974	C6	N2	C7	108.874
C6	N2	C8	108.874	C6	C3	H9	111.534
C6	C3	H10	111.553	C7	N2	C8	108.874
C7	C5	H13	111.534	C7	C5	H14	111.553
C8	C4	H11	111.534	C8	C4	H12	111.553
H9	C3	H10	107.331	H11	C4	H12	107.331
H13	C5	H14	107.331	H15	C6	H16	107.331
H17	C7	H18	107.331	H19	C8	H20	107.331

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.230
2	N	-0.230
3	C	-0.221
4	C	-0.221
5	C	-0.221
6	C	-0.221
7	C	-0.221
8	C	-0.221
9	H	0.149
10	H	0.149
11	H	0.149
12	H	0.149
13	H	0.149
14	H	0.149
15	H	0.149
16	H	0.149
17	H	0.149
18	H	0.149
19	H	0.149
20	H	0.149

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	-46.714	0.000	0.000
y	0.000	-46.714	0.000
z	0.000	0.000	-58.957

Traceless
	x	y	z
x	6.122	0.000	0.000
y	0.000	6.122	0.000
z	0.000	0.000	-12.244

Polar
3z²-r²	-24.487
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	11.808	0.000	0.001
y	0.000	11.807	0.000
z	0.001	0.000	11.017

<r²> (average value of r²) Å²

<r²>	213.871
(<r²>)^1/2	14.624

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: wB97X-D/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: wB97X-D/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)