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 QCISD/6-31G*

	hartrees
Energy at 0K	-344.231737
Energy at 298.15K
Nuclear repulsion energy	424.148094

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 QCISD/6-31G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.292
N2	0.000	0.000	-1.292
C3	0.000	1.381	0.779
C4	1.196	-0.691	0.779
C5	-1.196	-0.691	0.779
C6	0.000	1.381	-0.779
C7	-1.196	-0.691	-0.779
C8	1.196	-0.691	-0.779
H9	0.885	1.891	1.184
H10	-0.885	1.891	1.184
H11	1.195	-1.712	1.184
H12	2.080	-0.179	1.184
H13	-2.080	-0.179	1.184
H14	-1.195	-1.712	1.184
H15	-0.885	1.891	-1.184
H16	0.885	1.891	-1.184
H17	-1.195	-1.712	-1.184
H18	-2.080	-0.179	-1.184
H19	2.080	-0.179	-1.184
H20	1.195	-1.712	-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		2.5831	1.4731	1.4731	1.4731	2.4888	2.4888	2.4888	2.0905	2.0905	2.0905	2.0905	2.0905	2.0905	3.2384	3.2384	3.2384	3.2384	3.2384	3.2384
N2	2.5831		2.4888	2.4888	2.4888	1.4731	1.4731	1.4731	3.2384	3.2384	3.2384	3.2384	3.2384	3.2384	2.0905	2.0905	2.0905	2.0905	2.0905	2.0905
C3	1.4731	2.4888		2.3920	2.3920	1.5579	2.8546	2.8546	1.0985	1.0985	3.3403	2.6317	2.6317	3.3403	2.2126	2.2126	3.8531	3.2580	3.2580	3.8531
C4	1.4731	2.4888	2.3920		2.3920	2.8546	2.8546	1.5579	2.6317	3.3403	1.0985	1.0985	3.3403	2.6317	3.8531	3.2580	3.2580	3.8531	2.2126	2.2126
C5	1.4731	2.4888	2.3920	2.3920		2.8546	1.5579	2.8546	3.3403	2.6317	2.6317	3.3403	1.0985	1.0985	3.2580	3.8531	2.2126	2.2126	3.8531	3.2580
C6	2.4888	1.4731	1.5579	2.8546	2.8546		2.3920	2.3920	2.2126	2.2126	3.8531	3.2580	3.2580	3.8531	1.0985	1.0985	3.3403	2.6317	2.6317	3.3403
C7	2.4888	1.4731	2.8546	2.8546	1.5579	2.3920		2.3920	3.8531	3.2580	3.2580	3.8531	2.2126	2.2126	2.6317	3.3403	1.0985	1.0985	3.3403	2.6317
C8	2.4888	1.4731	2.8546	1.5579	2.8546	2.3920	2.3920		3.2580	3.8531	2.2126	2.2126	3.8531	3.2580	3.3403	2.6317	2.6317	3.3403	1.0985	1.0985
H9	2.0905	3.2384	1.0985	2.6317	3.3403	2.2126	3.8531	3.2580		1.7692	3.6161	2.3909	3.6161	4.1601	2.9559	2.3679	4.7868	4.3224	3.3650	4.3224
H10	2.0905	3.2384	1.0985	3.3403	2.6317	2.2126	3.2580	3.8531	1.7692		4.1601	3.6161	2.3909	3.6161	2.3679	2.9559	4.3224	3.3650	4.3224	4.7868
H11	2.0905	3.2384	3.3403	1.0985	2.6317	3.8531	3.2580	2.2126	3.6161	4.1601		1.7692	3.6161	2.3909	4.7868	4.3224	3.3650	4.3224	2.9558	2.3679
H12	2.0905	3.2384	2.6317	1.0985	3.3403	3.2580	3.8531	2.2126	2.3909	3.6161	1.7692		4.1601	3.6161	4.3224	3.3650	4.3224	4.7868	2.3679	2.9558
H13	2.0905	3.2384	2.6317	3.3403	1.0985	3.2580	2.2126	3.8531	3.6161	2.3909	3.6161	4.1601		1.7692	3.3650	4.3224	2.9558	2.3679	4.7868	4.3224
H14	2.0905	3.2384	3.3403	2.6317	1.0985	3.8531	2.2126	3.2580	4.1601	3.6161	2.3909	3.6161	1.7692		4.3224	4.7868	2.3679	2.9558	4.3224	3.3650
H15	3.2384	2.0905	2.2126	3.8531	3.2580	1.0985	2.6317	3.3403	2.9559	2.3679	4.7868	4.3224	3.3650	4.3224		1.7692	3.6161	2.3909	3.6161	4.1601
H16	3.2384	2.0905	2.2126	3.2580	3.8531	1.0985	3.3403	2.6317	2.3679	2.9559	4.3224	3.3650	4.3224	4.7868	1.7692		4.1601	3.6161	2.3909	3.6161
H17	3.2384	2.0905	3.8531	3.2580	2.2126	3.3403	1.0985	2.6317	4.7868	4.3224	3.3650	4.3224	2.9558	2.3679	3.6161	4.1601		1.7692	3.6161	2.3909
H18	3.2384	2.0905	3.2580	3.8531	2.2126	2.6317	1.0985	3.3403	4.3224	3.3650	4.3224	4.7868	2.3679	2.9558	2.3909	3.6161	1.7692		4.1601	3.6161
H19	3.2384	2.0905	3.2580	2.2126	3.8531	2.6317	3.3403	1.0985	3.3650	4.3224	2.9558	2.3679	4.7868	4.3224	3.6161	2.3909	3.6161	4.1601		1.7692
H20	3.2384	2.0905	3.8531	2.2126	3.2580	3.3403	2.6317	1.0985	4.3224	4.7868	2.3679	2.9558	4.3224	3.3650	4.1601	3.6161	2.3909	3.6161	1.7692

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.363	N1	C3	H9	107.881
N1	C3	H10	107.881	N1	C4	C8	110.363
N1	C4	H11	107.881	N1	C4	H12	107.881
N1	C5	C7	110.363	N1	C5	H13	107.881
N1	C5	H14	107.881	N2	C6	C3	110.363
N2	C6	H15	107.881	N2	C6	H16	107.881
N2	C7	C5	110.363	N2	C7	H17	107.881
N2	C7	H18	107.881	N2	C8	C4	110.363
N2	C8	H19	107.881	N2	C8	H20	107.881
C3	N1	C4	108.565	C3	N1	C5	108.565
C3	C6	H15	111.634	C3	C6	H16	111.634
C4	N1	C5	108.565	C4	C8	H19	111.634
C4	C8	H20	111.634	C5	C6	H15	101.583
C5	C6	H16	151.111	C6	N2	C7	108.565
C6	N2	C8	108.565	C6	C3	H9	111.634
C6	C3	H10	111.634	C7	N2	C8	108.565
C7	C5	H13	111.634	C7	C5	H14	111.634
C8	C4	H11	111.634	C8	C4	H12	111.634
H9	C3	H10	107.273	H11	C4	H12	107.273
H13	C5	H14	107.273	H15	C6	H16	107.273
H17	C7	H18	107.273	H19	C8	H20	107.273

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-344.231736
Energy at 298.15K	-344.248844
HF Energy	-343.049649
Nuclear repulsion energy	424.166786

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2949	0.00
2	A₁	3074	2928	0.00
3	A₁	1559	1485	0.00
4	A₁	1405	1338	0.00
5	A₁	1293	1231	0.00
6	A₁	1042	992	0.00
7	A₁	1014	965	0.00
8	A₁	833	794	0.00
9	A₁	619	589	0.00
10	A₁	16	15	0.00
11	A₂	3116	2967	0.03
12	A₂	3061	2915	102.09
13	A₂	1546	1473	3.48
14	A₂	1417	1349	4.88
15	A₂	1217	1159	0.00
16	A₂	1014	965	22.62
17	A₂	827	788	0.13
18	A₂	788	751	65.87
19	E	3124	2975	84.23
19	E	3124	2975	84.23
20	E	3100	2953	0.06
20	E	3100	2953	0.06
21	E	3067	2921	92.41
21	E	3067	2921	92.41
22	E	3058	2912	0.02
22	E	3058	2912	0.02
23	E	1546	1472	8.38
23	E	1546	1472	8.38
24	E	1532	1459	0.01
24	E	1532	1459	0.01
25	E	1385	1319	9.54
25	E	1385	1319	9.54
26	E	1380	1314	0.01
26	E	1380	1314	0.01
27	E	1367	1301	1.26
27	E	1367	1301	1.26
28	E	1353	1288	0.02
28	E	1353	1288	0.02
29	E	1239	1180	0.01
29	E	1239	1180	0.01
30	E	1131	1077	35.75
30	E	1131	1077	35.75
31	E	1073	1022	0.00
31	E	1073	1022	0.00
32	E	935	890	5.58
32	E	935	890	5.58
33	E	854	813	3.86
33	E	854	813	3.86
34	E	594	566	0.00
34	E	594	566	0.00
35	E	437	416	0.03
35	E	437	416	0.03
36	E	335	319	0.00
36	E	335	319	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40978.3 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 39023.6 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 QCISD/6-31G*

A	B	C
0.08871	0.08331	0.08331

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

Geometric Data calculated at QCISD/6-31G*

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	0.010	1.381	0.779
C4	1.191	-0.700	0.779
C5	-1.201	-0.681	0.779
C6	-0.010	1.381	-0.779
C7	-1.191	-0.700	-0.779
C8	1.201	-0.681	-0.779
H9	0.908	1.879	1.171
H10	-0.861	1.903	1.196
H11	1.173	-1.725	1.171
H12	2.079	-0.206	1.196
H13	-2.081	-0.153	1.171
H14	-1.218	-1.698	1.196
H15	-0.908	1.879	-1.171
H16	0.861	1.903	-1.196
H17	-1.173	-1.725	-1.171
H18	-2.079	-0.206	-1.196
H19	2.081	-0.153	-1.171
H20	1.218	-1.698	-1.196

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		2.5827	1.4730	1.4730	1.4730	2.4886	2.4886	2.4886	2.0898	2.0914	2.0898	2.0914	2.0898	2.0914	3.2278	3.2482	3.2278	3.2482	3.2278	3.2482
N2	2.5827		2.4886	2.4886	2.4886	1.4730	1.4730	1.4730	3.2278	3.2482	3.2278	3.2482	3.2278	3.2482	2.0898	2.0914	2.0898	2.0914	2.0898	2.0914
C3	1.4730	2.4886		2.3920	2.3920	1.5579	2.8632	2.8456	1.0985	1.0985	3.3399	2.6403	2.6232	3.3407	2.2123	2.2127	3.8541	3.2839	3.2316	3.8515
C4	1.4730	2.4886	2.3920		2.3920	2.8632	2.8456	1.5579	2.6232	3.3407	1.0985	1.0985	3.3399	2.6403	3.8541	3.2839	3.2316	3.8515	2.2123	2.2127
C5	1.4730	2.4886	2.3920	2.3920		2.8456	1.5579	2.8632	3.3399	2.6403	2.6232	3.3407	1.0985	1.0985	3.2316	3.8515	2.2123	2.2127	3.8541	3.2839
C6	2.4886	1.4730	1.5579	2.8632	2.8456		2.3920	2.3920	2.2123	2.2127	3.8541	3.2839	3.2316	3.8515	1.0985	1.0985	3.3399	2.6403	2.6232	3.3407
C7	2.4886	1.4730	2.8632	2.8456	1.5579	2.3920		2.3920	3.8541	3.2839	3.2316	3.8515	2.2123	2.2127	2.6232	3.3407	1.0985	1.0985	3.3399	2.6403
C8	2.4886	1.4730	2.8456	1.5579	2.8632	2.3920	2.3920		3.2316	3.8515	2.2123	2.2127	3.8541	3.2839	3.3399	2.6403	2.6232	3.3407	1.0985	1.0985
H9	2.0898	3.2278	1.0985	2.6232	3.3399	2.2123	3.8541	3.2316		1.7692	3.6137	2.3912	3.6137	4.1602	2.9639	2.3679	4.7757	4.3439	3.3157	4.2999
H10	2.0914	3.2482	1.0985	3.3407	2.6403	2.2127	3.2839	3.8515	1.7692		4.1602	3.6187	2.3912	3.6187	2.3679	2.9472	4.3439	3.4136	4.2999	4.7968
H11	2.0898	3.2278	3.3399	1.0985	2.6232	3.8541	3.2316	2.2123	3.6137	4.1602		1.7692	3.6137	2.3912	4.7757	4.3439	3.3157	4.2999	2.9639	2.3679
H12	2.0914	3.2482	2.6403	1.0985	3.3407	3.2839	3.8515	2.2127	2.3912	3.6187	1.7692		4.1602	3.6187	4.3439	3.4136	4.2999	4.7968	2.3679	2.9472
H13	2.0898	3.2278	2.6232	3.3399	1.0985	3.2316	2.2123	3.8541	3.6137	2.3912	3.6137	4.1602		1.7692	3.3157	4.2999	2.9639	2.3679	4.7757	4.3439
H14	2.0914	3.2482	3.3407	2.6403	1.0985	3.8515	2.2127	3.2839	4.1602	3.6187	2.3912	3.6187	1.7692		4.2999	4.7968	2.3679	2.9472	4.3439	3.4136
H15	3.2278	2.0898	2.2123	3.8541	3.2316	1.0985	2.6232	3.3399	2.9639	2.3679	4.7757	4.3439	3.3157	4.2999		1.7692	3.6137	2.3912	3.6137	4.1602
H16	3.2482	2.0914	2.2127	3.2839	3.8515	1.0985	3.3407	2.6403	2.3679	2.9472	4.3439	3.4136	4.2999	4.7968	1.7692		4.1602	3.6187	2.3912	3.6187
H17	3.2278	2.0898	3.8541	3.2316	2.2123	3.3399	1.0985	2.6232	4.7757	4.3439	3.3157	4.2999	2.9639	2.3679	3.6137	4.1602		1.7692	3.6137	2.3912
H18	3.2482	2.0914	3.2839	3.8515	2.2127	2.6403	1.0985	3.3407	4.3439	3.4136	4.2999	4.7968	2.3679	2.9472	2.3912	3.6187	1.7692		4.1602	3.6187
H19	3.2278	2.0898	3.2316	2.2123	3.8541	2.6232	3.3399	1.0985	3.3157	4.2999	2.9639	2.3679	4.7757	4.3439	3.6137	2.3912	3.6137	4.1602		1.7692
H20	3.2482	2.0914	3.8515	2.2127	3.2839	3.3407	2.6403	1.0985	4.2999	4.7968	2.3679	2.9472	4.3439	3.4136	4.1602	3.6187	2.3912	3.6187	1.7692

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.352	N1	C3	H9	107.828
N1	C3	H10	107.952	N1	C4	C8	110.352
N1	C4	H11	107.828	N1	C4	H12	107.952
N1	C5	C7	110.352	N1	C5	H13	107.828
N1	C5	H14	107.952	N2	C6	C3	110.352
N2	C6	H15	107.828	N2	C6	H16	107.952
N2	C7	C5	110.352	N2	C7	H17	107.828
N2	C7	H18	107.952	N2	C8	C4	110.352
N2	C8	H19	107.828	N2	C8	H20	107.952
C3	N1	C4	108.568	C3	N1	C5	108.568
C3	C6	H15	111.616	C3	C6	H16	111.643
C4	N1	C5	108.568	C4	C8	H19	111.616
C4	C8	H20	111.643	C5	C6	H15	100.499
C5	C6	H16	152.195	C6	N2	C7	108.568
C6	N2	C8	108.568	C6	C3	H9	111.616
C6	C3	H10	111.643	C7	N2	C8	108.568
C7	C5	H13	111.616	C7	C5	H14	111.643
C8	C4	H11	111.616	C8	C4	H12	111.643
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

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)