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 MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-344.345074
Energy at 298.15K
Nuclear repulsion energy	423.422735

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 MP2=FULL/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3068	2973	0.00
2	A₁'	1492	1446	0.00
3	A₁'	1342	1301	0.00
4	A₁'	995	965	0.00
5	A₁'	817	792	0.00
6	A₁'	589	571	0.00
7	A₁"	3111	3015	0.00
8	A₁"	1253	1215	0.00
9	A₁"	1005	974	0.00
10	A₁"	97i	94i	0.00
11	A₂'	3133	3037	0.00
12	A₂'	1185	1149	0.00
13	A₂'	801	777	0.00
14	A₂"	3056	2962	82.24
15	A₂"	1480	1434	6.61
16	A₂"	1357	1315	5.42
17	A₂"	983	953	16.78
18	A₂"	771	747	63.70
19	E'	3139	3042	78.75
19	E'	3139	3042	78.75
20	E'	3065	2971	112.49
20	E'	3065	2971	112.49
21	E'	1480	1434	10.20
21	E'	1480	1434	10.20
22	E'	1347	1305	11.90
22	E'	1347	1305	11.89
23	E'	1310	1269	0.32
23	E'	1310	1269	0.32
24	E'	1101	1067	38.86
24	E'	1101	1067	38.86
25	E'	917	888	6.62
25	E'	917	888	6.62
26	E'	828	803	2.25
26	E'	828	803	2.25
27	E'	418	405	0.01
27	E'	418	405	0.01
28	E"	3113	3017	0.00
28	E"	3113	3017	0.00
29	E"	3056	2962	0.00
29	E"	3056	2962	0.00
30	E"	1465	1419	0.00
30	E"	1465	1419	0.00
31	E"	1330	1289	0.00
31	E"	1330	1289	0.00
32	E"	1306	1266	0.00
32	E"	1306	1266	0.00
33	E"	1194	1157	0.00
33	E"	1194	1157	0.00
34	E"	1049	1016	0.00
34	E"	1049	1016	0.00
35	E"	571	554	0.00
35	E"	571	554	0.00
36	E"	319	309	0.00
36	E"	319	309	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40177.0 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 38939.6 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 MP2=FULL/aug-cc-pVDZ

A	B	C
0.08859	0.08297	0.08297

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.297
N2	0.000	0.000	-1.297
C3	0.000	1.382	0.781
C4	1.197	-0.691	0.781
C5	-1.197	-0.691	0.781
C6	0.000	1.382	-0.781
C7	-1.197	-0.691	-0.781
C8	1.197	-0.691	-0.781
H9	0.891	1.890	1.183
H10	-0.891	1.890	1.183
H11	1.192	-1.717	1.183
H12	2.083	-0.173	1.183
H13	-2.083	-0.173	1.183
H14	-1.192	-1.717	1.183
H15	-0.891	1.890	-1.183
H16	0.891	1.890	-1.183
H17	-1.192	-1.717	-1.183
H18	-2.083	-0.173	-1.183
H19	2.083	-0.173	-1.183
H20	1.192	-1.717	-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		2.5949	1.4750	1.4750	1.4750	2.4961	2.4961	2.4961	2.0930	2.0930	2.0930	2.0930	2.0930	2.0930	3.2437	3.2437	3.2437	3.2437	3.2437	3.2437
N2	2.5949		2.4961	2.4961	2.4961	1.4750	1.4750	1.4750	3.2437	3.2437	3.2437	3.2437	3.2437	3.2437	2.0930	2.0930	2.0930	2.0930	2.0930	2.0930
C3	1.4750	2.4961		2.3933	2.3933	1.5625	2.8582	2.8582	1.1021	1.1021	3.3442	2.6302	2.6302	3.3442	2.2164	2.2164	3.8577	3.2582	3.2582	3.8577
C4	1.4750	2.4961	2.3933		2.3933	2.8582	2.8582	1.5625	2.6302	3.3442	1.1021	1.1021	3.3442	2.6302	3.8577	3.2582	3.2582	3.8577	2.2164	2.2164
C5	1.4750	2.4961	2.3933	2.3933		2.8582	1.5625	2.8582	3.3442	2.6302	2.6302	3.3442	1.1021	1.1021	3.2582	3.8577	2.2164	2.2164	3.8577	3.2582
C6	2.4961	1.4750	1.5625	2.8582	2.8582		2.3933	2.3933	2.2164	2.2164	3.8577	3.2582	3.2582	3.8577	1.1021	1.1021	3.3442	2.6302	2.6302	3.3442
C7	2.4961	1.4750	2.8582	2.8582	1.5625	2.3933		2.3933	3.8577	3.2582	3.2582	3.8577	2.2164	2.2164	2.6302	3.3442	1.1021	1.1021	3.3442	2.6302
C8	2.4961	1.4750	2.8582	1.5625	2.8582	2.3933	2.3933		3.2582	3.8577	2.2164	2.2164	3.8577	3.2582	3.3442	2.6302	2.6302	3.3442	1.1021	1.1021
H9	2.0930	3.2437	1.1021	2.6302	3.3442	2.2164	3.8577	3.2582		1.7824	3.6198	2.3831	3.6198	4.1654	2.9627	2.3667	4.7908	4.3249	3.3586	4.3249
H10	2.0930	3.2437	1.1021	3.3442	2.6302	2.2164	3.2582	3.8577	1.7824		4.1654	3.6198	2.3831	3.6198	2.3667	2.9627	4.3249	3.3586	4.3249	4.7908
H11	2.0930	3.2437	3.3442	1.1021	2.6302	3.8577	3.2582	2.2164	3.6198	4.1654		1.7824	3.6198	2.3831	4.7908	4.3249	3.3586	4.3249	2.9627	2.3667
H12	2.0930	3.2437	2.6302	1.1021	3.3442	3.2582	3.8577	2.2164	2.3831	3.6198	1.7824		4.1654	3.6198	4.3249	3.3586	4.3249	4.7908	2.3667	2.9627
H13	2.0930	3.2437	2.6302	3.3442	1.1021	3.2582	2.2164	3.8577	3.6198	2.3831	3.6198	4.1654		1.7824	3.3586	4.3249	2.9627	2.3667	4.7908	4.3249
H14	2.0930	3.2437	3.3442	2.6302	1.1021	3.8577	2.2164	3.2582	4.1654	3.6198	2.3831	3.6198	1.7824		4.3249	4.7908	2.3667	2.9627	4.3249	3.3586
H15	3.2437	2.0930	2.2164	3.8577	3.2582	1.1021	2.6302	3.3442	2.9627	2.3667	4.7908	4.3249	3.3586	4.3249		1.7824	3.6198	2.3831	3.6198	4.1654
H16	3.2437	2.0930	2.2164	3.2582	3.8577	1.1021	3.3442	2.6302	2.3667	2.9627	4.3249	3.3586	4.3249	4.7908	1.7824		4.1654	3.6198	2.3831	3.6198
H17	3.2437	2.0930	3.8577	3.2582	2.2164	3.3442	1.1021	2.6302	4.7908	4.3249	3.3586	4.3249	2.9627	2.3667	3.6198	4.1654		1.7824	3.6198	2.3831
H18	3.2437	2.0930	3.2582	3.8577	2.2164	2.6302	1.1021	3.3442	4.3249	3.3586	4.3249	4.7908	2.3667	2.9627	2.3831	3.6198	1.7824		4.1654	3.6198
H19	3.2437	2.0930	3.2582	2.2164	3.8577	2.6302	3.3442	1.1021	3.3586	4.3249	2.9627	2.3667	4.7908	4.3249	3.6198	2.3831	3.6198	4.1654		1.7824
H20	3.2437	2.0930	3.8577	2.2164	3.2582	3.3442	2.6302	1.1021	4.3249	4.7908	2.3667	2.9627	4.3249	3.3586	4.1654	3.6198	2.3831	3.6198	1.7824

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.483	N1	C3	H9	107.738
N1	C3	H10	107.738	N1	C4	C8	110.483
N1	C4	H11	107.738	N1	C4	H12	107.738
N1	C5	C7	110.483	N1	C5	H13	107.738
N1	C5	H14	107.738	N2	C6	C3	110.483
N2	C6	H15	107.738	N2	C6	H16	107.738
N2	C7	C5	110.483	N2	C7	H17	107.738
N2	C7	H18	107.738	N2	C8	C4	110.483
N2	C8	H19	107.738	N2	C8	H20	107.738
C3	N1	C4	108.441	C3	N1	C5	108.441
C3	C6	H15	111.397	C3	C6	H16	111.397
C4	N1	C5	108.441	C4	C8	H19	111.397
C4	C8	H20	111.397	C5	C6	H15	101.277
C5	C6	H16	150.770	C6	N2	C7	108.441
C6	N2	C8	108.441	C6	C3	H9	111.397
C6	C3	H10	111.397	C7	N2	C8	108.441
C7	C5	H13	111.397	C7	C5	H14	111.397
C8	C4	H11	111.397	C8	C4	H12	111.397
H9	C3	H10	107.929	H11	C4	H12	107.929
H13	C5	H14	107.929	H15	C6	H16	107.929
H17	C7	H18	107.929	H19	C8	H20	107.929

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-344.345371
Energy at 298.15K	-344.362514
HF Energy	-343.090076
Nuclear repulsion energy	423.932596

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 MP2=FULL/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3112	3016	0.00
2	A₁	3068	2973	0.00
3	A₁	1497	1451	0.00
4	A₁	1343	1301	0.00
5	A₁	1254	1216	0.00
6	A₁	1017	986	0.00
7	A₁	991	960	0.00
8	A₁	819	794	0.00
9	A₁	587	569	0.00
10	A₁	105	102	0.00
11	A₂	3133	3036	1.63
12	A₂	3057	2963	76.24
13	A₂	1483	1437	6.38
14	A₂	1359	1318	4.24
15	A₂	1184	1147	0.00
16	A₂	989	958	17.03
17	A₂	803	778	11.80
18	A₂	765	741	50.27
19	E	3138	3041	74.90
19	E	3138	3041	74.90
20	E	3114	3018	4.82
20	E	3114	3018	4.82
21	E	3066	2971	109.26
21	E	3066	2971	109.26
22	E	3058	2963	1.46
22	E	3058	2963	1.46
23	E	1483	1437	9.92
23	E	1483	1437	9.92
24	E	1471	1426	0.17
24	E	1471	1426	0.17
25	E	1342	1301	11.72
25	E	1342	1301	11.72
26	E	1338	1296	0.37
26	E	1338	1296	0.37
27	E	1314	1273	0.05
27	E	1314	1273	0.05
28	E	1293	1254	0.72
28	E	1293	1254	0.72
29	E	1196	1159	0.24
29	E	1196	1159	0.24
30	E	1098	1064	37.57
30	E	1098	1064	37.57
31	E	1050	1018	0.01
31	E	1050	1018	0.01
32	E	917	889	6.97
32	E	917	889	6.97
33	E	831	806	2.10
33	E	831	806	2.10
34	E	572	555	0.03
34	E	572	555	0.03
35	E	417	404	0.02
35	E	417	404	0.02
36	E	327	317	0.01
36	E	327	317	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40305.7 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 39064.2 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 MP2=FULL/aug-cc-pVDZ

A	B	C
0.08871	0.08337	0.08337

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.299
N2	0.000	0.000	-1.299
C3	0.084	1.378	0.776
C4	1.151	-0.762	0.776
C5	-1.235	-0.616	0.776
C6	-0.084	1.378	-0.776
C7	-1.151	-0.762	-0.776
C8	1.235	-0.616	-0.776
H9	1.065	1.784	1.072
H10	-0.695	1.984	1.266
H11	1.013	-1.815	1.072
H12	2.065	-0.390	1.266
H13	-2.078	0.030	1.072
H14	-1.370	-1.594	1.266
H15	-1.065	1.784	-1.072
H16	0.695	1.984	-1.266
H17	-1.013	-1.815	-1.072
H18	-2.065	-0.390	-1.266
H19	2.078	0.030	-1.072
H20	1.370	-1.594	-1.266

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		2.5979	1.4763	1.4763	1.4763	2.4918	2.4918	2.4918	2.0905	2.1020	2.0905	2.1020	2.0905	2.1020	3.1524	3.3161	3.1524	3.3161	3.1524	3.3161
N2	2.5979		2.4918	2.4918	2.4918	1.4763	1.4763	1.4763	3.1524	3.3161	3.1524	3.3161	3.1524	3.3161	2.0905	2.1020	2.0905	2.1020	2.0905	2.1020
C3	1.4763	2.4918		2.3909	2.3909	1.5602	2.9173	2.7760	1.1022	1.1021	3.3378	2.6999	2.5649	3.3445	2.2132	2.2154	3.8480	3.4516	3.0336	3.8277
C4	1.4763	2.4918	2.3909		2.3909	2.9173	2.7760	1.5602	2.5649	3.3445	1.1022	1.1021	3.3378	2.6999	3.8480	3.4516	3.0336	3.8277	2.2132	2.2154
C5	1.4763	2.4918	2.3909	2.3909		2.7760	1.5602	2.9173	3.3378	2.6999	2.5649	3.3445	1.1022	1.1021	3.0336	3.8277	2.2132	2.2154	3.8480	3.4516
C6	2.4918	1.4763	1.5602	2.9173	2.7760		2.3909	2.3909	2.2132	2.2154	3.8480	3.4516	3.0336	3.8277	1.1022	1.1021	3.3378	2.6999	2.5649	3.3445
C7	2.4918	1.4763	2.9173	2.7760	1.5602	2.3909		2.3909	3.8480	3.4516	3.0336	3.8277	2.2132	2.2154	2.5649	3.3445	1.1022	1.1021	3.3378	2.6999
C8	2.4918	1.4763	2.7760	1.5602	2.9173	2.3909	2.3909		3.0336	3.8277	2.2132	2.2154	3.8480	3.4516	3.3378	2.6999	2.5649	3.3445	1.1022	1.1021
H9	2.0905	3.1524	1.1022	2.5649	3.3378	2.2132	3.8480	3.0336		1.7819	3.5994	2.4012	3.5994	4.1689	3.0216	2.3751	4.6758	4.4711	2.9490	4.1193
H10	2.1020	3.3161	1.1021	3.3445	2.6999	2.2154	3.4516	3.8277	1.7819		4.1689	3.6403	2.4012	3.6403	2.3751	2.8885	4.4711	3.7312	4.1193	4.8449
H11	2.0905	3.1524	3.3378	1.1022	2.5649	3.8480	3.0336	2.2132	3.5994	4.1689		1.7819	3.5994	2.4012	4.6758	4.4711	2.9490	4.1193	3.0216	2.3751
H12	2.1020	3.3161	2.6999	1.1021	3.3445	3.4516	3.8277	2.2154	2.4012	3.6403	1.7819		4.1689	3.6403	4.4711	3.7312	4.1193	4.8449	2.3751	2.8885
H13	2.0905	3.1524	2.5649	3.3378	1.1022	3.0336	2.2132	3.8480	3.5994	2.4012	3.5994	4.1689		1.7819	2.9490	4.1193	3.0216	2.3751	4.6758	4.4711
H14	2.1020	3.3161	3.3445	2.6999	1.1021	3.8277	2.2154	3.4516	4.1689	3.6403	2.4012	3.6403	1.7819		4.1193	4.8449	2.3751	2.8885	4.4711	3.7312
H15	3.1524	2.0905	2.2132	3.8480	3.0336	1.1022	2.5649	3.3378	3.0216	2.3751	4.6758	4.4711	2.9490	4.1193		1.7819	3.5994	2.4012	3.5994	4.1689
H16	3.3161	2.1020	2.2154	3.4516	3.8277	1.1021	3.3445	2.6999	2.3751	2.8885	4.4711	3.7312	4.1193	4.8449	1.7819		4.1689	3.6403	2.4012	3.6403
H17	3.1524	2.0905	3.8480	3.0336	2.2132	3.3378	1.1022	2.5649	4.6758	4.4711	2.9490	4.1193	3.0216	2.3751	3.5994	4.1689		1.7819	3.5994	2.4012
H18	3.3161	2.1020	3.4516	3.8277	2.2154	2.6999	1.1021	3.3445	4.4711	3.7312	4.1193	4.8449	2.3751	2.8885	2.4012	3.6403	1.7819		4.1689	3.6403
H19	3.1524	2.0905	3.0336	2.2132	3.8480	2.5649	3.3378	1.1022	2.9490	4.1193	3.0216	2.3751	4.6758	4.4711	3.5994	2.4012	3.5994	4.1689		1.7819
H20	3.3161	2.1020	3.8277	2.2154	3.4516	3.3445	2.6999	1.1021	4.1193	4.8449	2.3751	2.8885	4.4711	3.7312	4.1689	3.6403	2.4012	3.6403	1.7819

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.260	N1	C3	H9	107.450
N1	C3	H10	108.346	N1	C4	C8	110.260
N1	C4	H11	107.450	N1	C4	H12	108.346
N1	C5	C7	110.260	N1	C5	H13	107.450
N1	C5	H14	108.346	N2	C6	C3	110.260
N2	C6	H15	107.450	N2	C6	H16	108.346
N2	C7	C5	110.260	N2	C7	H17	107.450
N2	C7	H18	108.346	N2	C8	C4	110.260
N2	C8	H19	107.450	N2	C8	H20	108.346
C3	N1	C4	108.147	C3	N1	C5	108.147
C3	C6	H15	111.293	C3	C6	H16	111.470
C4	N1	C5	108.147	C4	C8	H19	111.293
C4	C8	H20	111.470	C5	C6	H15	92.639
C5	C6	H16	159.481	C6	N2	C7	108.147
C6	N2	C8	108.147	C6	C3	H9	111.293
C6	C3	H10	111.470	C7	N2	C8	108.147
C7	C5	H13	111.293	C7	C5	H14	111.470
C8	C4	H11	111.293	C8	C4	H12	111.470
H9	C3	H10	107.873	H11	C4	H12	107.873
H13	C5	H14	107.873	H15	C6	H16	107.873
H17	C7	H18	107.873	H19	C8	H20	107.873

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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: MP2=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)