CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'

Energy calculated at CISD/3-21G

	hartrees
Energy at 0K	-341.807480
Energy at 298.15K	-341.824746
Nuclear repulsion energy	420.693630

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 CISD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3169	2983	0.00
2	A₁'	1620	1525	0.00
3	A₁'	1424	1340	0.00
4	A₁'	965	908	0.00
5	A₁'	815	768	0.00
6	A₁'	609	573	0.00
7	A₁"	3185	2998	0.00
8	A₁"	1353	1273	0.00
9	A₁"	1058	996	0.00
10	A₁"	77	72	0.00
11	A₂'	3209	3021	0.00
12	A₂'	1266	1192	0.00
13	A₂'	843	793	0.00
14	A₂"	3150	2965	101.32
15	A₂"	1606	1511	5.99
16	A₂"	1464	1378	0.00
17	A₂"	1026	966	27.97
18	A₂"	732	689	73.52
19	E'	3219	3030	65.73
19	E'	3219	3030	65.73
20	E'	3158	2973	75.05
20	E'	3158	2973	75.05
21	E'	1606	1512	9.53
21	E'	1606	1512	9.53
22	E'	1420	1336	4.85
22	E'	1420	1336	4.85
23	E'	1402	1320	1.83
23	E'	1402	1320	1.83
24	E'	1113	1048	31.99
24	E'	1113	1048	31.99
25	E'	906	853	3.14
25	E'	906	853	3.14
26	E'	869	818	8.35
26	E'	869	818	8.35
27	E'	433	407	0.18
27	E'	433	407	0.18
28	E"	3191	3003	0.00
28	E"	3191	3003	0.00
29	E"	3146	2961	0.00
29	E"	3146	2961	0.00
30	E"	1594	1500	0.00
30	E"	1594	1500	0.00
31	E"	1431	1347	0.00
31	E"	1431	1347	0.00
32	E"	1408	1325	0.00
32	E"	1408	1325	0.00
33	E"	1263	1188	0.00
33	E"	1263	1188	0.00
34	E"	1066	1004	0.00
34	E"	1066	1004	0.00
35	E"	604	568	0.00
35	E"	604	568	0.00
36	E"	330	311	0.00
36	E"	330	311	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41940.1 cm^-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 39478.2 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 CISD/3-21G

A	B	C
0.08636	0.08200	0.08200

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

Geometric Data calculated at CISD/3-21G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.290
N2	0.000	0.000	-1.290
C3	0.000	1.404	0.786
C4	1.216	-0.702	0.786
C5	-1.216	-0.702	0.786
C6	0.000	1.404	-0.786
C7	-1.216	-0.702	-0.786
C8	1.216	-0.702	-0.786
H9	0.884	1.902	1.183
H10	-0.884	1.902	1.183
H11	1.206	-1.717	1.183
H12	2.089	-0.186	1.183
H13	-2.089	-0.186	1.183
H14	-1.206	-1.717	1.183
H15	-0.884	1.902	-1.183
H16	0.884	1.902	-1.183
H17	-1.206	-1.717	-1.183
H18	-2.089	-0.186	-1.183
H19	2.089	-0.186	-1.183
H20	1.206	-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		2.5803	1.4921	1.4921	1.4921	2.5061	2.5061	2.5061	2.1004	2.1004	2.1004	2.1004	2.1004	2.1004	3.2431	3.2431	3.2431	3.2431	3.2431	3.2431
N2	2.5803		2.5061	2.5061	2.5061	1.4921	1.4921	1.4921	3.2431	3.2431	3.2431	3.2431	3.2431	3.2431	2.1004	2.1004	2.1004	2.1004	2.1004	2.1004
C3	1.4921	2.5061		2.4323	2.4323	1.5712	2.8956	2.8956	1.0896	1.0896	3.3692	2.6557	2.6557	3.3692	2.2148	2.2148	3.8819	3.2819	3.2819	3.8819
C4	1.4921	2.5061	2.4323		2.4323	2.8956	2.8956	1.5712	2.6557	3.3692	1.0896	1.0896	3.3692	2.6557	3.8819	3.2819	3.2819	3.8819	2.2148	2.2148
C5	1.4921	2.5061	2.4323	2.4323		2.8956	1.5712	2.8956	3.3692	2.6557	2.6557	3.3692	1.0896	1.0896	3.2819	3.8819	2.2148	2.2148	3.8819	3.2819
C6	2.5061	1.4921	1.5712	2.8956	2.8956		2.4323	2.4323	2.2148	2.2148	3.8819	3.2819	3.2819	3.8819	1.0896	1.0896	3.3692	2.6557	2.6557	3.3692
C7	2.5061	1.4921	2.8956	2.8956	1.5712	2.4323		2.4323	3.8819	3.2819	3.2819	3.8819	2.2148	2.2148	2.6557	3.3692	1.0896	1.0896	3.3692	2.6557
C8	2.5061	1.4921	2.8956	1.5712	2.8956	2.4323	2.4323		3.2819	3.8819	2.2148	2.2148	3.8819	3.2819	3.3692	2.6557	2.6557	3.3692	1.0896	1.0896
H9	2.1004	3.2431	1.0896	2.6557	3.3692	2.2148	3.8819	3.2819		1.7674	3.6333	2.4115	3.6333	4.1789	2.9535	2.3664	4.8024	4.3360	3.3786	4.3360
H10	2.1004	3.2431	1.0896	3.3692	2.6557	2.2148	3.2819	3.8819	1.7674		4.1789	3.6333	2.4115	3.6333	2.3664	2.9535	4.3360	3.3786	4.3360	4.8024
H11	2.1004	3.2431	3.3692	1.0896	2.6557	3.8819	3.2819	2.2148	3.6333	4.1789		1.7674	3.6333	2.4115	4.8024	4.3360	3.3786	4.3360	2.9535	2.3664
H12	2.1004	3.2431	2.6557	1.0896	3.3692	3.2819	3.8819	2.2148	2.4115	3.6333	1.7674		4.1789	3.6333	4.3360	3.3786	4.3360	4.8024	2.3664	2.9535
H13	2.1004	3.2431	2.6557	3.3692	1.0896	3.2819	2.2148	3.8819	3.6333	2.4115	3.6333	4.1789		1.7674	3.3786	4.3360	2.9535	2.3664	4.8024	4.3360
H14	2.1004	3.2431	3.3692	2.6557	1.0896	3.8819	2.2148	3.2819	4.1789	3.6333	2.4115	3.6333	1.7674		4.3360	4.8024	2.3664	2.9535	4.3360	3.3786
H15	3.2431	2.1004	2.2148	3.8819	3.2819	1.0896	2.6557	3.3692	2.9535	2.3664	4.8024	4.3360	3.3786	4.3360		1.7674	3.6333	2.4115	3.6333	4.1789
H16	3.2431	2.1004	2.2148	3.2819	3.8819	1.0896	3.3692	2.6557	2.3664	2.9535	4.3360	3.3786	4.3360	4.8024	1.7674		4.1789	3.6333	2.4115	3.6333
H17	3.2431	2.1004	3.8819	3.2819	2.2148	3.3692	1.0896	2.6557	4.8024	4.3360	3.3786	4.3360	2.9535	2.3664	3.6333	4.1789		1.7674	3.6333	2.4115
H18	3.2431	2.1004	3.2819	3.8819	2.2148	2.6557	1.0896	3.3692	4.3360	3.3786	4.3360	4.8024	2.3664	2.9535	2.4115	3.6333	1.7674		4.1789	3.6333
H19	3.2431	2.1004	3.2819	2.2148	3.8819	2.6557	3.3692	1.0896	3.3786	4.3360	2.9535	2.3664	4.8024	4.3360	3.6333	2.4115	3.6333	4.1789		1.7674
H20	3.2431	2.1004	3.8819	2.2148	3.2819	3.3692	2.6557	1.0896	4.3360	4.8024	2.3664	2.9535	4.3360	3.3786	4.1789	3.6333	2.4115	3.6333	1.7674

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.762	N1	C3	H9	107.875
N1	C3	H10	107.875	N1	C4	C8	109.762
N1	C4	H11	107.875	N1	C4	H12	107.875
N1	C5	C7	109.762	N1	C5	H13	107.875
N1	C5	H14	107.875	N2	C6	C3	109.762
N2	C6	H15	107.875	N2	C6	H16	107.875
N2	C7	C5	109.762	N2	C7	H17	107.875
N2	C7	H18	107.875	N2	C8	C4	109.762
N2	C8	H19	107.875	N2	C8	H20	107.875
C3	N1	C4	109.179	C3	N1	C5	109.179
C3	C6	H15	111.400	C3	C6	H16	111.400
C4	N1	C5	109.179	C4	C8	H19	111.400
C4	C8	H20	111.400	C5	C6	H15	100.951
C5	C6	H16	150.602	C6	N2	C7	109.179
C6	N2	C8	109.179	C6	C3	H9	111.400
C6	C3	H10	111.400	C7	N2	C8	109.179
C7	C5	H13	111.400	C7	C5	H14	111.400
C8	C4	H11	111.400	C8	C4	H12	111.400
H9	C3	H10	108.397	H11	C4	H12	108.397
H13	C5	H14	108.397	H15	C6	H16	108.397
H17	C7	H18	108.397	H19	C8	H20	108.397

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: CISD/3-21G

States and conformations

	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: CISD/3-21G

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)