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/6-311G**

	hartrees
Energy at 0K	-344.524059
Energy at 298.15K
Nuclear repulsion energy	425.569677

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3083	2925	0.00
2	A₁'	1514	1436	0.00
3	A₁'	1377	1306	0.00
4	A₁'	1006	955	0.00
5	A₁'	832	789	0.00
6	A₁'	606	574	0.00
7	A₁"	3125	2964	0.00
8	A₁"	1273	1208	0.00
9	A₁"	983	932	0.00
10	A₁"	97i	92i	0.00
11	A₂'	3146	2984	0.00
12	A₂'	1213	1150	0.00
13	A₂'	805	764	0.00
14	A₂"	3073	2915	100.49
15	A₂"	1499	1422	6.56
16	A₂"	1386	1315	2.83
17	A₂"	1001	950	21.08
18	A₂"	784	744	70.80
19	E'	3151	2989	78.85
19	E'	3151	2989	78.85
20	E'	3080	2921	103.49
20	E'	3080	2921	103.49
21	E'	1504	1426	11.03
21	E'	1504	1426	11.03
22	E'	1376	1305	11.07
22	E'	1376	1305	11.07
23	E'	1343	1274	0.20
23	E'	1343	1274	0.20
24	E'	1124	1066	39.00
24	E'	1124	1066	39.00
25	E'	927	880	5.20
25	E'	927	880	5.20
26	E'	832	789	2.99
26	E'	832	789	2.99
27	E'	423	401	0.00
27	E'	423	401	0.00
28	E"	3127	2966	0.00
28	E"	3127	2966	0.00
29	E"	3072	2914	0.00
29	E"	3072	2914	0.00
30	E"	1487	1410	0.00
30	E"	1487	1410	0.00
31	E"	1354	1284	0.00
31	E"	1354	1284	0.00
32	E"	1322	1254	0.00
32	E"	1322	1254	0.00
33	E"	1201	1140	0.00
33	E"	1201	1140	0.00
34	E"	1056	1002	0.00
34	E"	1056	1002	0.00
35	E"	580	550	0.00
35	E"	580	550	0.00
36	E"	311	295	0.00
36	E"	311	295	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40572.5 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 38487.1 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/6-311G**

A	B	C
0.08951	0.08378	0.08378

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.291
N2	0.000	0.000	-1.291
C3	0.000	1.375	0.779
C4	1.190	-0.687	0.779
C5	-1.190	-0.687	0.779
C6	0.000	1.375	-0.779
C7	-1.190	-0.687	-0.779
C8	1.190	-0.687	-0.779
H9	0.885	1.882	1.177
H10	-0.885	1.882	1.177
H11	1.187	-1.708	1.177
H12	2.072	-0.174	1.177
H13	-2.072	-0.174	1.177
H14	-1.187	-1.708	1.177
H15	-0.885	1.882	-1.177
H16	0.885	1.882	-1.177
H17	-1.187	-1.708	-1.177
H18	-2.072	-0.174	-1.177
H19	2.072	-0.174	-1.177
H20	1.187	-1.708	-1.177

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		2.5812	1.4668	1.4668	1.4668	2.4841	2.4841	2.4841	2.0826	2.0826	2.0826	2.0826	2.0826	2.0826	3.2272	3.2272	3.2272	3.2272	3.2272	3.2272
N2	2.5812		2.4841	2.4841	2.4841	1.4668	1.4668	1.4668	3.2272	3.2272	3.2272	3.2272	3.2272	3.2272	2.0826	2.0826	2.0826	2.0826	2.0826	2.0826
C3	1.4668	2.4841		2.3807	2.3807	1.5572	2.8447	2.8447	1.0954	1.0954	3.3266	2.6175	2.6175	3.3266	2.2060	2.2060	3.8384	3.2431	3.2431	3.8384
C4	1.4668	2.4841	2.3807		2.3807	2.8447	2.8447	1.5572	2.6175	3.3266	1.0954	1.0954	3.3266	2.6175	3.8384	3.2431	3.2431	3.8384	2.2060	2.2060
C5	1.4668	2.4841	2.3807	2.3807		2.8447	1.5572	2.8447	3.3266	2.6175	2.6175	3.3266	1.0954	1.0954	3.2431	3.8384	2.2060	2.2060	3.8384	3.2431
C6	2.4841	1.4668	1.5572	2.8447	2.8447		2.3807	2.3807	2.2060	2.2060	3.8384	3.2431	3.2431	3.8384	1.0954	1.0954	3.3266	2.6175	2.6175	3.3266
C7	2.4841	1.4668	2.8447	2.8447	1.5572	2.3807		2.3807	3.8384	3.2431	3.2431	3.8384	2.2060	2.2060	2.6175	3.3266	1.0954	1.0954	3.3266	2.6175
C8	2.4841	1.4668	2.8447	1.5572	2.8447	2.3807	2.3807		3.2431	3.8384	2.2060	2.2060	3.8384	3.2431	3.3266	2.6175	2.6175	3.3266	1.0954	1.0954
H9	2.0826	3.2272	1.0954	2.6175	3.3266	2.2060	3.8384	3.2431		1.7706	3.6018	2.3738	3.6018	4.1444	2.9460	2.3546	4.7666	4.3032	3.3435	4.3032
H10	2.0826	3.2272	1.0954	3.3266	2.6175	2.2060	3.2431	3.8384	1.7706		4.1444	3.6018	2.3738	3.6018	2.3546	2.9460	4.3032	3.3435	4.3032	4.7666
H11	2.0826	3.2272	3.3266	1.0954	2.6175	3.8384	3.2431	2.2060	3.6018	4.1444		1.7706	3.6018	2.3738	4.7666	4.3032	3.3435	4.3032	2.9460	2.3546
H12	2.0826	3.2272	2.6175	1.0954	3.3266	3.2431	3.8384	2.2060	2.3738	3.6018	1.7706		4.1444	3.6018	4.3032	3.3435	4.3032	4.7666	2.3546	2.9460
H13	2.0826	3.2272	2.6175	3.3266	1.0954	3.2431	2.2060	3.8384	3.6018	2.3738	3.6018	4.1444		1.7706	3.3435	4.3032	2.9460	2.3546	4.7666	4.3032
H14	2.0826	3.2272	3.3266	2.6175	1.0954	3.8384	2.2060	3.2431	4.1444	3.6018	2.3738	3.6018	1.7706		4.3032	4.7666	2.3546	2.9460	4.3032	3.3435
H15	3.2272	2.0826	2.2060	3.8384	3.2431	1.0954	2.6175	3.3266	2.9460	2.3546	4.7666	4.3032	3.3435	4.3032		1.7706	3.6018	2.3738	3.6018	4.1444
H16	3.2272	2.0826	2.2060	3.2431	3.8384	1.0954	3.3266	2.6175	2.3546	2.9460	4.3032	3.3435	4.3032	4.7666	1.7706		4.1444	3.6018	2.3738	3.6018
H17	3.2272	2.0826	3.8384	3.2431	2.2060	3.3266	1.0954	2.6175	4.7666	4.3032	3.3435	4.3032	2.9460	2.3546	3.6018	4.1444		1.7706	3.6018	2.3738
H18	3.2272	2.0826	3.2431	3.8384	2.2060	2.6175	1.0954	3.3266	4.3032	3.3435	4.3032	4.7666	2.3546	2.9460	2.3738	3.6018	1.7706		4.1444	3.6018
H19	3.2272	2.0826	3.2431	2.2060	3.8384	2.6175	3.3266	1.0954	3.3435	4.3032	2.9460	2.3546	4.7666	4.3032	3.6018	2.3738	3.6018	4.1444		1.7706
H20	3.2272	2.0826	3.8384	2.2060	3.2431	3.3266	2.6175	1.0954	4.3032	4.7666	2.3546	2.9460	4.3032	3.3435	4.1444	3.6018	2.3738	3.6018	1.7706

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.431	N1	C3	H9	107.864
N1	C3	H10	107.864	N1	C4	C8	110.431
N1	C4	H11	107.864	N1	C4	H12	107.864
N1	C5	C7	110.431	N1	C5	H13	107.864
N1	C5	H14	107.864	N2	C6	C3	110.431
N2	C6	H15	107.864	N2	C6	H16	107.864
N2	C7	C5	110.431	N2	C7	H17	107.864
N2	C7	H18	107.864	N2	C8	C4	110.431
N2	C8	H19	107.864	N2	C8	H20	107.864
C3	N1	C4	108.494	C3	N1	C5	108.494
C3	C6	H15	111.346	C3	C6	H16	111.346
C4	N1	C5	108.494	C4	C8	H19	111.346
C4	C8	H20	111.346	C5	C6	H15	101.338
C5	C6	H16	150.805	C6	N2	C7	108.494
C6	N2	C8	108.494	C6	C3	H9	111.346
C6	C3	H10	111.346	C7	N2	C8	108.494
C7	C5	H13	111.346	C7	C5	H14	111.346
C8	C4	H11	111.346	C8	C4	H12	111.346
H9	C3	H10	107.839	H11	C4	H12	107.839
H13	C5	H14	107.839	H15	C6	H16	107.839
H17	C7	H18	107.839	H19	C8	H20	107.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-344.524456
Energy at 298.15K	-344.541703
HF Energy	-343.128882
Nuclear repulsion energy	426.219753

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3125	2965	0.00
2	A₁	3083	2924	0.00
3	A₁	1518	1440	0.00
4	A₁	1377	1306	0.00
5	A₁	1272	1207	0.00
6	A₁	1032	979	0.00
7	A₁	1002	951	0.00
8	A₁	834	791	0.00
9	A₁	601	570	0.00
10	A₁	118	112	0.00
11	A₂	3144	2983	2.32
12	A₂	3073	2915	91.96
13	A₂	1504	1427	5.98
14	A₂	1393	1322	1.84
15	A₂	1210	1148	0.00
16	A₂	1008	956	21.46
17	A₂	815	773	23.20
18	A₂	766	727	45.63
19	E	3150	2988	74.00
19	E	3150	2988	74.00
20	E	3127	2966	4.53
20	E	3127	2966	4.53
21	E	3080	2921	99.79
21	E	3080	2921	99.79
22	E	3073	2915	1.46
22	E	3073	2915	1.46
23	E	1507	1430	10.87
23	E	1507	1430	10.87
24	E	1496	1419	0.23
24	E	1496	1419	0.23
25	E	1371	1300	9.84
25	E	1371	1300	9.84
26	E	1367	1297	1.17
26	E	1367	1297	1.17
27	E	1343	1274	0.33
27	E	1343	1274	0.33
28	E	1323	1255	0.46
28	E	1323	1255	0.46
29	E	1212	1149	0.45
29	E	1212	1149	0.45
30	E	1119	1062	37.88
30	E	1119	1062	37.88
31	E	1068	1013	0.08
31	E	1068	1013	0.08
32	E	928	880	5.48
32	E	928	880	5.48
33	E	839	796	2.63
33	E	839	796	2.63
34	E	579	550	0.09
34	E	579	550	0.09
35	E	423	401	0.01
35	E	423	401	0.01
36	E	328	312	0.00
36	E	328	312	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40768.9 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 38673.4 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 MP2=FULL/6-311G**

A	B	C
0.08968	0.08427	0.08427

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.292
N2	0.000	0.000	-1.292
C3	0.092	1.370	0.772
C4	1.140	-0.765	0.772
C5	-1.232	-0.605	0.772
C6	-0.092	1.370	-0.772
C7	-1.140	-0.765	-0.772
C8	1.232	-0.605	-0.772
H9	1.077	1.761	1.051
H10	-0.666	1.985	1.268
H11	0.986	-1.813	1.051
H12	2.052	-0.416	1.268
H13	-2.063	0.052	1.051
H14	-1.387	-1.569	1.268
H15	-1.077	1.761	-1.051
H16	0.666	1.985	-1.268
H17	-0.986	-1.813	-1.051
H18	-2.052	-0.416	-1.268
H19	2.063	0.052	-1.051
H20	1.387	-1.569	-1.268

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		2.5847	1.4682	1.4682	1.4682	2.4789	2.4789	2.4789	2.0779	2.0940	2.0779	2.0940	2.0779	2.0940	3.1228	3.3076	3.1228	3.3076	3.1228	3.3076
N2	2.5847		2.4789	2.4789	2.4789	1.4682	1.4682	1.4682	3.1228	3.3076	3.1228	3.3076	3.1228	3.3076	2.0779	2.0940	2.0779	2.0940	2.0779	2.0940
C3	1.4682	2.4789		2.3778	2.3778	1.5544	2.9082	2.7533	1.0956	1.0954	3.3177	2.6975	2.5416	3.3272	2.2007	2.2064	3.8231	3.4568	2.9904	3.8042
C4	1.4682	2.4789	2.3778		2.3778	2.9082	2.7533	1.5544	2.5416	3.3272	1.0956	1.0954	3.3177	2.6975	3.8231	3.4568	2.9904	3.8042	2.2007	2.2064
C5	1.4682	2.4789	2.3778	2.3778		2.7533	1.5544	2.9082	3.3177	2.6975	2.5416	3.3272	1.0956	1.0954	2.9904	3.8042	2.2007	2.2064	3.8231	3.4568
C6	2.4789	1.4682	1.5544	2.9082	2.7533		2.3778	2.3778	2.2007	2.2064	3.8231	3.4568	2.9904	3.8042	1.0956	1.0954	3.3177	2.6975	2.5416	3.3272
C7	2.4789	1.4682	2.9082	2.7533	1.5544	2.3778		2.3778	3.8231	3.4568	2.9904	3.8042	2.2007	2.2064	2.5416	3.3272	1.0956	1.0954	3.3177	2.6975
C8	2.4789	1.4682	2.7533	1.5544	2.9082	2.3778	2.3778		2.9904	3.8042	2.2007	2.2064	3.8231	3.4568	3.3177	2.6975	2.5416	3.3272	1.0956	1.0954
H9	2.0779	3.1228	1.0956	2.5416	3.3177	2.2007	3.8231	2.9904		1.7703	3.5747	2.3951	3.5747	4.1476	3.0099	2.3662	4.6311	4.4620	2.8827	4.0695
H10	2.0940	3.3076	1.0954	3.3272	2.6975	2.2064	3.4568	3.8042	1.7703		4.1476	3.6267	2.3951	3.6267	2.3662	2.8643	4.4620	3.7580	4.0695	4.8246
H11	2.0779	3.1228	3.3177	1.0956	2.5416	3.8231	2.9904	2.2007	3.5747	4.1476		1.7703	3.5747	2.3951	4.6311	4.4620	2.8827	4.0695	3.0099	2.3662
H12	2.0940	3.3076	2.6975	1.0954	3.3272	3.4568	3.8042	2.2064	2.3951	3.6267	1.7703		4.1476	3.6267	4.4620	3.7580	4.0695	4.8246	2.3662	2.8643
H13	2.0779	3.1228	2.5416	3.3177	1.0956	2.9904	2.2007	3.8231	3.5747	2.3951	3.5747	4.1476		1.7703	2.8827	4.0695	3.0099	2.3662	4.6311	4.4620
H14	2.0940	3.3076	3.3272	2.6975	1.0954	3.8042	2.2064	3.4568	4.1476	3.6267	2.3951	3.6267	1.7703		4.0695	4.8246	2.3662	2.8643	4.4620	3.7580
H15	3.1228	2.0779	2.2007	3.8231	2.9904	1.0956	2.5416	3.3177	3.0099	2.3662	4.6311	4.4620	2.8827	4.0695		1.7703	3.5747	2.3951	3.5747	4.1476
H16	3.3076	2.0940	2.2064	3.4568	3.8042	1.0954	3.3272	2.6975	2.3662	2.8643	4.4620	3.7580	4.0695	4.8246	1.7703		4.1476	3.6267	2.3951	3.6267
H17	3.1228	2.0779	3.8231	2.9904	2.2007	3.3177	1.0956	2.5416	4.6311	4.4620	2.8827	4.0695	3.0099	2.3662	3.5747	4.1476		1.7703	3.5747	2.3951
H18	3.3076	2.0940	3.4568	3.8042	2.2064	2.6975	1.0954	3.3272	4.4620	3.7580	4.0695	4.8246	2.3662	2.8643	2.3951	3.6267	1.7703		4.1476	3.6267
H19	3.1228	2.0779	2.9904	2.2007	3.8231	2.5416	3.3177	1.0956	2.8827	4.0695	3.0099	2.3662	4.6311	4.4620	3.5747	2.3951	3.5747	4.1476		1.7703
H20	3.3076	2.0940	3.8042	2.2064	3.4568	3.3272	2.6975	1.0954	4.0695	4.8246	2.3662	2.8643	4.4620	3.7580	4.1476	3.6267	2.3951	3.6267	1.7703

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.157	N1	C3	H9	107.392
N1	C3	H10	108.666	N1	C4	C8	110.157
N1	C4	H11	107.392	N1	C4	H12	108.666
N1	C5	C7	110.157	N1	C5	H13	107.392
N1	C5	H14	108.666	N2	C6	C3	110.157
N2	C6	H15	107.392	N2	C6	H16	108.666
N2	C7	C5	110.157	N2	C7	H17	107.392
N2	C7	H18	108.666	N2	C8	C4	110.157
N2	C8	H19	107.392	N2	C8	H20	108.666
C3	N1	C4	108.144	C3	N1	C5	108.144
C3	C6	H15	111.106	C3	C6	H16	111.575
C4	N1	C5	108.144	C4	C8	H19	111.106
C4	C8	H20	111.575	C5	C6	H15	91.530
C5	C6	H16	160.662	C6	N2	C7	108.144
C6	N2	C8	108.144	C6	C3	H9	111.106
C6	C3	H10	111.575	C7	N2	C8	108.144
C7	C5	H13	111.106	C7	C5	H14	111.575
C8	C4	H11	111.106	C8	C4	H12	111.575
H9	C3	H10	107.805	H11	C4	H12	107.805
H13	C5	H14	107.805	H15	C6	H16	107.805
H17	C7	H18	107.805	H19	C8	H20	107.805

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2=FULL/6-311G**

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/6-311G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)