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 TPSSh/6-31+G**

	hartrees
Energy at 0K	-345.380465
Energy at 298.15K	-345.397463
HF Energy	-345.380465
Nuclear repulsion energy	423.458229

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 TPSSh/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3045	2931	0.00
2	A₁'	1510	1453	0.00
3	A₁'	1358	1307	0.00
4	A₁'	963	927	0.00
5	A₁'	802	772	0.00
6	A₁'	591	569	0.00
7	A₁"	3072	2957	0.00
8	A₁"	1264	1216	0.00
9	A₁"	1018	980	0.00
10	A₁"	83	80	0.00
11	A₂'	3093	2977	0.00
12	A₂'	1190	1146	0.00
13	A₂'	803	773	0.00
14	A₂"	3031	2917	124.16
15	A₂"	1502	1446	5.31
16	A₂"	1381	1329	9.31
17	A₂"	983	946	18.49
18	A₂"	761	732	71.51
19	E'	3099	2983	107.42
19	E'	3099	2983	107.44
20	E'	3039	2925	144.55
20	E'	3039	2925	144.71
21	E'	1503	1446	7.98
21	E'	1503	1446	8.01
22	E'	1350	1299	11.16
22	E'	1350	1299	11.16
23	E'	1326	1276	0.29
23	E'	1326	1276	0.29
24	E'	1074	1034	41.39
24	E'	1074	1034	41.40
25	E'	894	861	4.86
25	E'	894	861	4.86
26	E'	820	789	3.64
26	E'	820	789	3.64
27	E'	405	390	0.00
27	E'	405	390	0.00
28	E"	3074	2959	0.00
28	E"	3074	2959	0.00
29	E"	3030	2916	0.00
29	E"	3030	2916	0.00
30	E"	1490	1434	0.00
30	E"	1490	1434	0.00
31	E"	1342	1292	0.00
31	E"	1342	1292	0.00
32	E"	1325	1276	0.00
32	E"	1325	1276	0.00
33	E"	1202	1157	0.00
33	E"	1202	1157	0.00
34	E"	1036	998	0.00
34	E"	1036	998	0.00
35	E"	573	551	0.00
35	E"	573	551	0.00
36	E"	323	311	0.00
36	E"	323	311	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40129.6 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 38624.8 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 TPSSh/6-31+G**

A	B	C
0.08830	0.08299	0.08299

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

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

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.285
N2	0.000	0.000	-1.285
C3	0.000	1.385	0.784
C4	1.199	-0.692	0.784
C5	-1.199	-0.692	0.784
C6	0.000	1.385	-0.784
C7	-1.199	-0.692	-0.784
C8	1.199	-0.692	-0.784
H9	0.884	1.892	1.187
H10	-0.884	1.892	1.187
H11	1.197	-1.712	1.187
H12	2.081	-0.180	1.187
H13	-2.081	-0.180	1.187
H14	-1.197	-1.712	1.187
H15	-0.884	1.892	-1.187
H16	0.884	1.892	-1.187
H17	-1.197	-1.712	-1.187
H18	-2.081	-0.180	-1.187
H19	2.081	-0.180	-1.187
H20	1.197	-1.712	-1.187

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		2.5701	1.4726	1.4726	1.4726	2.4895	2.4895	2.4895	2.0909	2.0909	2.0909	2.0909	2.0909	2.0909	3.2365	3.2365	3.2365	3.2365	3.2365	3.2365
N2	2.5701		2.4895	2.4895	2.4895	1.4726	1.4726	1.4726	3.2365	3.2365	3.2365	3.2365	3.2365	3.2365	2.0909	2.0909	2.0909	2.0909	2.0909	2.0909
C3	1.4726	2.4895		2.3983	2.3983	1.5677	2.8652	2.8652	1.0965	1.0965	3.3441	2.6347	2.6347	3.3441	2.2192	2.2192	3.8608	3.2657	3.2657	3.8608
C4	1.4726	2.4895	2.3983		2.3983	2.8652	2.8652	1.5677	2.6347	3.3441	1.0965	1.0965	3.3441	2.6347	3.8608	3.2657	3.2657	3.8608	2.2192	2.2192
C5	1.4726	2.4895	2.3983	2.3983		2.8652	1.5677	2.8652	3.3441	2.6347	2.6347	3.3441	1.0965	1.0965	3.2657	3.8608	2.2192	2.2192	3.8608	3.2657
C6	2.4895	1.4726	1.5677	2.8652	2.8652		2.3983	2.3983	2.2192	2.2192	3.8608	3.2657	3.2657	3.8608	1.0965	1.0965	3.3441	2.6347	2.6347	3.3441
C7	2.4895	1.4726	2.8652	2.8652	1.5677	2.3983		2.3983	3.8608	3.2657	3.2657	3.8608	2.2192	2.2192	2.6347	3.3441	1.0965	1.0965	3.3441	2.6347
C8	2.4895	1.4726	2.8652	1.5677	2.8652	2.3983	2.3983		3.2657	3.8608	2.2192	2.2192	3.8608	3.2657	3.3441	2.6347	2.6347	3.3441	1.0965	1.0965
H9	2.0909	3.2365	1.0965	2.6347	3.3441	2.2192	3.8608	3.2657		1.7683	3.6175	2.3932	3.6175	4.1616	2.9608	2.3747	4.7915	4.3274	3.3715	4.3274
H10	2.0909	3.2365	1.0965	3.3441	2.6347	2.2192	3.2657	3.8608	1.7683		4.1616	3.6175	2.3932	3.6175	2.3747	2.9608	4.3274	3.3715	4.3274	4.7915
H11	2.0909	3.2365	3.3441	1.0965	2.6347	3.8608	3.2657	2.2192	3.6175	4.1616		1.7683	3.6175	2.3932	4.7915	4.3274	3.3715	4.3274	2.9608	2.3747
H12	2.0909	3.2365	2.6347	1.0965	3.3441	3.2657	3.8608	2.2192	2.3932	3.6175	1.7683		4.1616	3.6175	4.3274	3.3715	4.3274	4.7915	2.3747	2.9608
H13	2.0909	3.2365	2.6347	3.3441	1.0965	3.2657	2.2192	3.8608	3.6175	2.3932	3.6175	4.1616		1.7683	3.3715	4.3274	2.9608	2.3747	4.7915	4.3274
H14	2.0909	3.2365	3.3441	2.6347	1.0965	3.8608	2.2192	3.2657	4.1616	3.6175	2.3932	3.6175	1.7683		4.3274	4.7915	2.3747	2.9608	4.3274	3.3715
H15	3.2365	2.0909	2.2192	3.8608	3.2657	1.0965	2.6347	3.3441	2.9608	2.3747	4.7915	4.3274	3.3715	4.3274		1.7683	3.6175	2.3932	3.6175	4.1616
H16	3.2365	2.0909	2.2192	3.2657	3.8608	1.0965	3.3441	2.6347	2.3747	2.9608	4.3274	3.3715	4.3274	4.7915	1.7683		4.1616	3.6175	2.3932	3.6175
H17	3.2365	2.0909	3.8608	3.2657	2.2192	3.3441	1.0965	2.6347	4.7915	4.3274	3.3715	4.3274	2.9608	2.3747	3.6175	4.1616		1.7683	3.6175	2.3932
H18	3.2365	2.0909	3.2657	3.8608	2.2192	2.6347	1.0965	3.3441	4.3274	3.3715	4.3274	4.7915	2.3747	2.9608	2.3932	3.6175	1.7683		4.1616	3.6175
H19	3.2365	2.0909	3.2657	2.2192	3.8608	2.6347	3.3441	1.0965	3.3715	4.3274	2.9608	2.3747	4.7915	4.3274	3.6175	2.3932	3.6175	4.1616		1.7683
H20	3.2365	2.0909	3.8608	2.2192	3.2657	3.3441	2.6347	1.0965	4.3274	4.7915	2.3747	2.9608	4.3274	3.3715	4.1616	3.6175	2.3932	3.6175	1.7683

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.899	N1	C3	H9	108.060
N1	C3	H10	108.060	N1	C4	C8	109.899
N1	C4	H11	108.060	N1	C4	H12	108.060
N1	C5	C7	109.899	N1	C5	H13	108.060
N1	C5	H14	108.060	N2	C6	C3	109.899
N2	C6	H15	108.060	N2	C6	H16	108.060
N2	C7	C5	109.899	N2	C7	H17	108.060
N2	C7	H18	108.060	N2	C8	C4	109.899
N2	C8	H19	108.060	N2	C8	H20	108.060
C3	N1	C4	109.040	C3	N1	C5	109.040
C3	C6	H15	111.594	C3	C6	H16	111.594
C4	N1	C5	109.040	C4	C8	H19	111.594
C4	C8	H20	111.594	C5	C6	H15	101.504
C5	C6	H16	150.976	C6	N2	C7	109.040
C6	N2	C8	109.040	C6	C3	H9	111.594
C6	C3	H10	111.594	C7	N2	C8	109.040
C7	C5	H13	111.594	C7	C5	H14	111.594
C8	C4	H11	111.594	C8	C4	H12	111.594
H9	C3	H10	107.489	H11	C4	H12	107.489
H13	C5	H14	107.489	H15	C6	H16	107.489
H17	C7	H18	107.489	H19	C8	H20	107.489

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.138
2	N	-0.138
3	C	-0.248
4	C	-0.248
5	C	-0.248
6	C	-0.248
7	C	-0.248
8	C	-0.248
9	H	0.147
10	H	0.147
11	H	0.147
12	H	0.147
13	H	0.147
14	H	0.147
15	H	0.147
16	H	0.147
17	H	0.147
18	H	0.147
19	H	0.147
20	H	0.147

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.250	0.000	0.000
y	0.000	12.250	0.000
z	0.000	0.000	11.551

<r²> (average value of r²) Å²

<r²>	215.476
(<r²>)^1/2	14.679

Conformer 2 (D3)

Jump to S1C1

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

	hartrees
Energy at 0K	-345.380455
Energy at 298.15K	-345.397422
HF Energy	-345.380455
Nuclear repulsion energy	423.471318

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 TPSSh/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	2957	0.00
2	A₁	3046	2931	0.00
3	A₁	1511	1454	0.00
4	A₁	1358	1307	0.00
5	A₁	1263	1216	0.00
6	A₁	1017	979	0.00
7	A₁	963	927	0.00
8	A₁	803	773	0.00
9	A₁	591	569	0.00
10	A₁	71	68	0.00
11	A₂	3093	2977	0.00
12	A₂	3031	2918	124.23
13	A₂	1502	1446	5.27
14	A₂	1380	1329	9.43
15	A₂	1189	1145	0.00
16	A₂	983	946	18.57
17	A₂	801	771	0.01
18	A₂	761	732	71.31
19	E	3099	2983	107.29
19	E	3099	2983	107.27
20	E	3074	2959	0.00
20	E	3074	2959	0.00
21	E	3039	2926	144.73
21	E	3039	2926	144.57
22	E	3031	2917	0.00
22	E	3031	2917	0.00
23	E	1502	1446	7.99
23	E	1502	1446	8.02
24	E	1490	1434	0.00
24	E	1490	1434	0.00
25	E	1350	1299	11.18
25	E	1350	1299	11.18
26	E	1342	1291	0.00
26	E	1342	1291	0.00
27	E	1326	1276	0.26
27	E	1326	1276	0.26
28	E	1325	1275	0.01
28	E	1325	1275	0.01
29	E	1202	1157	0.00
29	E	1202	1157	0.00
30	E	1074	1034	41.27
30	E	1074	1034	41.27
31	E	1036	997	0.01
31	E	1036	997	0.01
32	E	894	861	4.82
32	E	894	861	4.82
33	E	820	789	3.69
33	E	820	789	3.69
34	E	572	551	0.00
34	E	572	551	0.00
35	E	404	389	0.00
35	E	404	389	0.00
36	E	321	309	0.00
36	E	321	309	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40118.7 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 38614.2 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 TPSSh/6-31+G**

A	B	C
0.08831	0.08299	0.08299

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

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

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.291
N2	0.000	0.000	-1.291
C3	-0.002	1.385	0.782
C4	1.201	-0.691	0.782
C5	-1.199	-0.694	0.782
C6	0.002	1.385	-0.782
C7	-1.201	-0.691	-0.782
C8	1.199	-0.694	-0.782
H9	0.881	1.893	1.188
H10	-0.890	1.888	1.183
H11	1.199	-1.709	1.188
H12	2.080	-0.174	1.183
H13	-2.080	-0.183	1.188
H14	-1.190	-1.714	1.183
H15	-0.881	1.893	-1.188
H16	0.890	1.888	-1.183
H17	-1.199	-1.709	-1.188
H18	-2.080	-0.174	-1.183
H19	2.080	-0.183	-1.188
H20	1.190	-1.714	-1.183

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		2.5810	1.4757	1.4757	1.4757	2.4930	2.4930	2.4930	2.0904	2.0899	2.0904	2.0899	2.0904	2.0899	3.2404	3.2366	3.2404	3.2366	3.2404	3.2366
N2	2.5810		2.4930	2.4930	2.4930	1.4757	1.4757	1.4757	3.2404	3.2366	3.2404	3.2366	3.2404	3.2366	2.0904	2.0899	2.0904	2.0899	2.0904	2.0899
C3	1.4757	2.4930		2.3995	2.3995	1.5642	2.8628	2.8659	1.0961	1.0961	3.3442	2.6316	2.6350	3.3439	2.2159	2.2158	3.8587	3.2575	3.2671	3.8590
C4	1.4757	2.4930	2.3995		2.3995	2.8628	2.8659	1.5642	2.6350	3.3439	1.0961	1.0961	3.3442	2.6316	3.8587	3.2575	3.2671	3.8590	2.2159	2.2158
C5	1.4757	2.4930	2.3995	2.3995		2.8659	1.5642	2.8628	3.3442	2.6316	2.6350	3.3439	1.0961	1.0961	3.2671	3.8590	2.2159	2.2158	3.8587	3.2575
C6	2.4930	1.4757	1.5642	2.8628	2.8659		2.3995	2.3995	2.2159	2.2158	3.8587	3.2575	3.2671	3.8590	1.0961	1.0961	3.3442	2.6316	2.6350	3.3439
C7	2.4930	1.4757	2.8628	2.8659	1.5642	2.3995		2.3995	3.8587	3.2575	3.2671	3.8590	2.2159	2.2158	2.6350	3.3439	1.0961	1.0961	3.3442	2.6316
C8	2.4930	1.4757	2.8659	1.5642	2.8628	2.3995	2.3995		3.2671	3.8590	2.2159	2.2158	3.8587	3.2575	3.3442	2.6316	2.6350	3.3439	1.0961	1.0961
H9	2.0904	3.2404	1.0961	2.6350	3.3442	2.2159	3.8587	3.2671		1.7705	3.6162	2.3891	3.6162	4.1596	2.9574	2.3708	4.7899	4.3195	3.3749	4.3277
H10	2.0899	3.2366	1.0961	3.3439	2.6316	2.2158	3.2575	3.8590	1.7705		4.1596	3.6150	2.3891	3.6150	2.3708	2.9605	4.3195	3.3567	4.3277	4.7857
H11	2.0904	3.2404	3.3442	1.0961	2.6350	3.8587	3.2671	2.2159	3.6162	4.1596		1.7705	3.6162	2.3891	4.7899	4.3195	3.3749	4.3277	2.9574	2.3708
H12	2.0899	3.2366	2.6316	1.0961	3.3439	3.2575	3.8590	2.2158	2.3891	3.6150	1.7705		4.1596	3.6150	4.3195	3.3567	4.3277	4.7857	2.3708	2.9605
H13	2.0904	3.2404	2.6350	3.3442	1.0961	3.2671	2.2159	3.8587	3.6162	2.3891	3.6162	4.1596		1.7705	3.3749	4.3277	2.9574	2.3708	4.7899	4.3195
H14	2.0899	3.2366	3.3439	2.6316	1.0961	3.8590	2.2158	3.2575	4.1596	3.6150	2.3891	3.6150	1.7705		4.3277	4.7857	2.3708	2.9605	4.3195	3.3567
H15	3.2404	2.0904	2.2159	3.8587	3.2671	1.0961	2.6350	3.3442	2.9574	2.3708	4.7899	4.3195	3.3749	4.3277		1.7705	3.6162	2.3891	3.6162	4.1596
H16	3.2366	2.0899	2.2158	3.2575	3.8590	1.0961	3.3439	2.6316	2.3708	2.9605	4.3195	3.3567	4.3277	4.7857	1.7705		4.1596	3.6150	2.3891	3.6150
H17	3.2404	2.0904	3.8587	3.2671	2.2159	3.3442	1.0961	2.6350	4.7899	4.3195	3.3749	4.3277	2.9574	2.3708	3.6162	4.1596		1.7705	3.6162	2.3891
H18	3.2366	2.0899	3.2575	3.8590	2.2158	2.6316	1.0961	3.3439	4.3195	3.3567	4.3277	4.7857	2.3708	2.9605	2.3891	3.6150	1.7705		4.1596	3.6150
H19	3.2404	2.0904	3.2671	2.2159	3.8587	2.6350	3.3442	1.0961	3.3749	4.3277	2.9574	2.3708	4.7899	4.3195	3.6162	2.3891	3.6162	4.1596		1.7705
H20	3.2366	2.0899	3.8590	2.2158	3.2575	3.3439	2.6316	1.0961	4.3277	4.7857	2.3708	2.9605	4.3195	3.3567	4.1596	3.6150	2.3891	3.6150	1.7705

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.153	N1	C3	H9	107.828
N1	C3	H10	107.788	N1	C4	C8	110.153
N1	C4	H11	107.828	N1	C4	H12	107.788
N1	C5	C7	110.153	N1	C5	H13	107.828
N1	C5	H14	107.788	N2	C6	C3	110.153
N2	C6	H15	107.828	N2	C6	H16	107.788
N2	C7	C5	110.153	N2	C7	H17	107.828
N2	C7	H18	107.788	N2	C8	C4	110.153
N2	C8	H19	107.828	N2	C8	H20	107.788
C3	N1	C4	108.781	C3	N1	C5	108.781
C3	C6	H15	111.594	C3	C6	H16	111.584
C4	N1	C5	108.781	C4	C8	H19	111.594
C4	C8	H20	111.584	C5	C6	H15	101.563
C5	C6	H16	150.667	C6	N2	C7	108.781
C6	N2	C8	108.781	C6	C3	H9	111.594
C6	C3	H10	111.584	C7	N2	C8	108.781
C7	C5	H13	111.594	C7	C5	H14	111.584
C8	C4	H11	111.594	C8	C4	H12	111.584
H9	C3	H10	107.731	H11	C4	H12	107.731
H13	C5	H14	107.731	H15	C6	H16	107.731
H17	C7	H18	107.731	H19	C8	H20	107.731

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.138
2	N	-0.138
3	C	-0.248
4	C	-0.248
5	C	-0.248
6	C	-0.248
7	C	-0.248
8	C	-0.248
9	H	0.147
10	H	0.147
11	H	0.147
12	H	0.147
13	H	0.147
14	H	0.147
15	H	0.147
16	H	0.147
17	H	0.147
18	H	0.147
19	H	0.147
20	H	0.147

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.248	0.000	0.000
y	0.000	12.248	0.000
z	0.000	0.000	11.550

<r²> (average value of r²) Å²

<r²>	215.467
(<r²>)^1/2	14.679

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

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

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)