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/6-31G*

	hartrees
Energy at 0K	-345.359682
Energy at 298.15K	-345.376714
HF Energy	-345.359682
Nuclear repulsion energy	423.656047

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3052	2928	0.00
2	A₁'	1531	1469	0.00
3	A₁'	1376	1320	0.00
4	A₁'	969	930	0.00
5	A₁'	809	776	0.00
6	A₁'	595	571	0.00
7	A₁"	3076	2951	0.00
8	A₁"	1279	1227	0.00
9	A₁"	1029	987	0.00
10	A₁"	94	90	0.00
11	A₂'	3097	2971	0.00
12	A₂'	1203	1154	0.00
13	A₂'	809	776	0.00
14	A₂"	3037	2913	135.72
15	A₂"	1524	1462	1.88
16	A₂"	1400	1343	10.38
17	A₂"	989	949	19.87
18	A₂"	765	734	63.10
19	E'	3103	2977	107.80
19	E'	3103	2977	107.77
20	E'	3045	2921	124.16
20	E'	3045	2921	124.03
21	E'	1523	1461	6.08
21	E'	1523	1461	6.10
22	E'	1364	1308	7.92
22	E'	1364	1308	7.92
23	E'	1343	1288	0.23
23	E'	1343	1288	0.23
24	E'	1081	1037	39.92
24	E'	1081	1037	39.93
25	E'	901	865	3.95
25	E'	901	865	3.94
26	E'	826	793	3.88
26	E'	826	793	3.88
27	E'	408	391	0.00
27	E'	408	391	0.00
28	E"	3078	2953	0.00
28	E"	3078	2953	0.00
29	E"	3036	2913	0.00
29	E"	3036	2913	0.00
30	E"	1511	1450	0.00
30	E"	1511	1450	0.00
31	E"	1357	1302	0.00
31	E"	1357	1302	0.00
32	E"	1341	1286	0.00
32	E"	1341	1286	0.00
33	E"	1213	1163	0.00
33	E"	1213	1163	0.00
34	E"	1043	1001	0.00
34	E"	1043	1001	0.00
35	E"	576	553	0.00
35	E"	576	553	0.00
36	E"	327	314	0.00
36	E"	327	314	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40391.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 38751.6 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 TPSSh/6-31G*

A	B	C
0.08852	0.08303	0.08303

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

Geometric Data calculated at TPSSh/6-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.288
N2	0.000	0.000	-1.288
C3	0.000	1.382	0.784
C4	1.197	-0.691	0.784
C5	-1.197	-0.691	0.784
C6	0.000	1.382	-0.784
C7	-1.197	-0.691	-0.784
C8	1.197	-0.691	-0.784
H9	0.885	1.890	1.188
H10	-0.885	1.890	1.188
H11	1.194	-1.711	1.188
H12	2.079	-0.179	1.188
H13	-2.079	-0.179	1.188
H14	-1.194	-1.711	1.188
H15	-0.885	1.890	-1.188
H16	0.885	1.890	-1.188
H17	-1.194	-1.711	-1.188
H18	-2.079	-0.179	-1.188
H19	2.079	-0.179	-1.188
H20	1.194	-1.711	-1.188

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		2.5752	1.4714	1.4714	1.4714	2.4905	2.4905	2.4905	2.0891	2.0891	2.0891	2.0891	2.0891	2.0891	3.2377	3.2377	3.2377	3.2377	3.2377	3.2377
N2	2.5752		2.4905	2.4905	2.4905	1.4714	1.4714	1.4714	3.2377	3.2377	3.2377	3.2377	3.2377	3.2377	2.0891	2.0891	2.0891	2.0891	2.0891	2.0891
C3	1.4714	2.4905		2.3945	2.3945	1.5678	2.8622	2.8622	1.0970	1.0970	3.3407	2.6312	2.6312	3.3407	2.2200	2.2200	3.8581	3.2632	3.2632	3.8581
C4	1.4714	2.4905	2.3945		2.3945	2.8622	2.8622	1.5678	2.6312	3.3407	1.0970	1.0970	3.3407	2.6312	3.8581	3.2632	3.2632	3.8581	2.2200	2.2200
C5	1.4714	2.4905	2.3945	2.3945		2.8622	1.5678	2.8622	3.3407	2.6312	2.6312	3.3407	1.0970	1.0970	3.2632	3.8581	2.2200	2.2200	3.8581	3.2632
C6	2.4905	1.4714	1.5678	2.8622	2.8622		2.3945	2.3945	2.2200	2.2200	3.8581	3.2632	3.2632	3.8581	1.0970	1.0970	3.3407	2.6312	2.6312	3.3407
C7	2.4905	1.4714	2.8622	2.8622	1.5678	2.3945		2.3945	3.8581	3.2632	3.2632	3.8581	2.2200	2.2200	2.6312	3.3407	1.0970	1.0970	3.3407	2.6312
C8	2.4905	1.4714	2.8622	1.5678	2.8622	2.3945	2.3945		3.2632	3.8581	2.2200	2.2200	3.8581	3.2632	3.3407	2.6312	2.6312	3.3407	1.0970	1.0970
H9	2.0891	3.2377	1.0970	2.6312	3.3407	2.2200	3.8581	3.2632		1.7694	3.6143	2.3887	3.6143	4.1581	2.9624	2.3759	4.7891	4.3253	3.3691	4.3253
H10	2.0891	3.2377	1.0970	3.3407	2.6312	2.2200	3.2632	3.8581	1.7694		4.1581	3.6143	2.3887	3.6143	2.3759	2.9624	4.3253	3.3691	4.3253	4.7891
H11	2.0891	3.2377	3.3407	1.0970	2.6312	3.8581	3.2632	2.2200	3.6143	4.1581		1.7694	3.6143	2.3887	4.7891	4.3253	3.3691	4.3253	2.9624	2.3759
H12	2.0891	3.2377	2.6312	1.0970	3.3407	3.2632	3.8581	2.2200	2.3887	3.6143	1.7694		4.1581	3.6143	4.3253	3.3691	4.3253	4.7891	2.3759	2.9624
H13	2.0891	3.2377	2.6312	3.3407	1.0970	3.2632	2.2200	3.8581	3.6143	2.3887	3.6143	4.1581		1.7694	3.3691	4.3253	2.9624	2.3759	4.7891	4.3253
H14	2.0891	3.2377	3.3407	2.6312	1.0970	3.8581	2.2200	3.2632	4.1581	3.6143	2.3887	3.6143	1.7694		4.3253	4.7891	2.3759	2.9624	4.3253	3.3691
H15	3.2377	2.0891	2.2200	3.8581	3.2632	1.0970	2.6312	3.3407	2.9624	2.3759	4.7891	4.3253	3.3691	4.3253		1.7694	3.6143	2.3887	3.6143	4.1581
H16	3.2377	2.0891	2.2200	3.2632	3.8581	1.0970	3.3407	2.6312	2.3759	2.9624	4.3253	3.3691	4.3253	4.7891	1.7694		4.1581	3.6143	2.3887	3.6143
H17	3.2377	2.0891	3.8581	3.2632	2.2200	3.3407	1.0970	2.6312	4.7891	4.3253	3.3691	4.3253	2.9624	2.3759	3.6143	4.1581		1.7694	3.6143	2.3887
H18	3.2377	2.0891	3.2632	3.8581	2.2200	2.6312	1.0970	3.3407	4.3253	3.3691	4.3253	4.7891	2.3759	2.9624	2.3887	3.6143	1.7694		4.1581	3.6143
H19	3.2377	2.0891	3.2632	2.2200	3.8581	2.6312	3.3407	1.0970	3.3691	4.3253	2.9624	2.3759	4.7891	4.3253	3.6143	2.3887	3.6143	4.1581		1.7694
H20	3.2377	2.0891	3.8581	2.2200	3.2632	3.3407	2.6312	1.0970	4.3253	4.7891	2.3759	2.9624	4.3253	3.3691	4.1581	3.6143	2.3887	3.6143	1.7694

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.018	N1	C3	H9	107.971
N1	C3	H10	107.971	N1	C4	C8	110.018
N1	C4	H11	107.971	N1	C4	H12	107.971
N1	C5	C7	110.018	N1	C5	H13	107.971
N1	C5	H14	107.971	N2	C6	C3	110.018
N2	C6	H15	107.971	N2	C6	H16	107.971
N2	C7	C5	110.018	N2	C7	H17	107.971
N2	C7	H18	107.971	N2	C8	C4	110.018
N2	C8	H19	107.971	N2	C8	H20	107.971
C3	N1	C4	108.919	C3	N1	C5	108.919
C3	C6	H15	111.612	C3	C6	H16	111.612
C4	N1	C5	108.919	C4	C8	H19	111.612
C4	C8	H20	111.612	C5	C6	H15	101.510
C5	C6	H16	150.956	C6	N2	C7	108.919
C6	N2	C8	108.919	C6	C3	H9	111.612
C6	C3	H10	111.612	C7	N2	C8	108.919
C7	C5	H13	111.612	C7	C5	H14	111.612
C8	C4	H11	111.612	C8	C4	H12	111.612
H9	C3	H10	107.504	H11	C4	H12	107.504
H13	C5	H14	107.504	H15	C6	H16	107.504
H17	C7	H18	107.504	H19	C8	H20	107.504

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.379
2	N	-0.379
3	C	-0.194
4	C	-0.194
5	C	-0.194
6	C	-0.194
7	C	-0.194
8	C	-0.194
9	H	0.160
10	H	0.160
11	H	0.160
12	H	0.160
13	H	0.160
14	H	0.160
15	H	0.160
16	H	0.160
17	H	0.160
18	H	0.160
19	H	0.160
20	H	0.160

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	11.055	0.000	0.000
y	0.000	11.054	0.000
z	0.000	0.000	9.502

<r²> (average value of r²) Å²

<r²>	214.639
(<r²>)^1/2	14.651

Conformer 2 (D3)

Jump to S1C1

Energy calculated at TPSSh/6-31G*

	hartrees
Energy at 0K	-345.359671
Energy at 298.15K	-345.376678
HF Energy	-345.359671
Nuclear repulsion energy	423.660733

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3076	2951	0.00
2	A₁	3052	2928	0.00
3	A₁	1532	1470	0.00
4	A₁	1376	1320	0.00
5	A₁	1279	1227	0.00
6	A₁	1028	986	0.00
7	A₁	969	930	0.00
8	A₁	809	776	0.00
9	A₁	595	571	0.00
10	A₁	85	81	0.00
11	A₂	3097	2971	0.00
12	A₂	3037	2914	135.79
13	A₂	1524	1462	1.87
14	A₂	1399	1343	10.43
15	A₂	1202	1153	0.00
16	A₂	989	949	19.99
17	A₂	807	774	0.01
18	A₂	765	734	62.91
19	E	3103	2977	107.62
19	E	3103	2977	107.66
20	E	3078	2953	0.00
20	E	3078	2953	0.00
21	E	3045	2921	124.19
21	E	3045	2921	124.06
22	E	3036	2913	0.00
22	E	3036	2913	0.00
23	E	1523	1461	6.09
23	E	1523	1461	6.11
24	E	1511	1450	0.00
24	E	1511	1450	0.00
25	E	1364	1308	7.92
25	E	1364	1308	7.92
26	E	1357	1302	0.00
26	E	1357	1302	0.00
27	E	1343	1288	0.21
27	E	1343	1288	0.21
28	E	1340	1286	0.00
28	E	1340	1286	0.00
29	E	1213	1163	0.00
29	E	1213	1163	0.00
30	E	1081	1037	39.82
30	E	1081	1037	39.83
31	E	1043	1001	0.01
31	E	1043	1001	0.01
32	E	902	865	3.94
32	E	902	865	3.93
33	E	826	793	3.93
33	E	826	793	3.92
34	E	575	552	0.00
34	E	575	552	0.00
35	E	407	391	0.00
35	E	407	391	0.00
36	E	325	312	0.00
36	E	325	312	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40380.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 38741.0 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/6-31G*

A	B	C
0.08852	0.08303	0.08303

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

Geometric Data calculated at TPSSh/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.293
N2	0.000	0.000	-1.293
C3	-0.001	1.383	0.782
C4	1.199	-0.691	0.782
C5	-1.198	-0.693	0.782
C6	0.001	1.383	-0.782
C7	-1.199	-0.691	-0.782
C8	1.198	-0.693	-0.782
H9	0.883	1.890	1.186
H10	-0.888	1.888	1.184
H11	1.196	-1.710	1.186
H12	2.079	-0.175	1.184
H13	-2.079	-0.180	1.186
H14	-1.191	-1.713	1.184
H15	-0.883	1.890	-1.186
H16	0.888	1.888	-1.184
H17	-1.196	-1.710	-1.186
H18	-2.079	-0.175	-1.184
H19	2.079	-0.180	-1.186
H20	1.191	-1.713	-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		2.5854	1.4747	1.4747	1.4747	2.4935	2.4935	2.4935	2.0893	2.0889	2.0893	2.0889	2.0893	2.0889	3.2404	3.2382	3.2404	3.2382	3.2404	3.2382
N2	2.5854		2.4935	2.4935	2.4935	1.4747	1.4747	1.4747	3.2404	3.2382	3.2404	3.2382	3.2404	3.2382	2.0893	2.0889	2.0893	2.0889	2.0893	2.0889
C3	1.4747	2.4935		2.3961	2.3961	1.5637	2.8604	2.8621	1.0967	1.0967	3.3414	2.6297	2.6318	3.3412	2.2158	2.2157	3.8563	3.2572	3.2627	3.8564
C4	1.4747	2.4935	2.3961		2.3961	2.8604	2.8621	1.5637	2.6318	3.3412	1.0967	1.0967	3.3414	2.6297	3.8563	3.2572	3.2627	3.8564	2.2158	2.2157
C5	1.4747	2.4935	2.3961	2.3961		2.8621	1.5637	2.8604	3.3414	2.6297	2.6318	3.3412	1.0967	1.0967	3.2627	3.8564	2.2158	2.2157	3.8563	3.2572
C6	2.4935	1.4747	1.5637	2.8604	2.8621		2.3961	2.3961	2.2158	2.2157	3.8563	3.2572	3.2627	3.8564	1.0967	1.0967	3.3414	2.6297	2.6318	3.3412
C7	2.4935	1.4747	2.8604	2.8621	1.5637	2.3961		2.3961	3.8563	3.2572	3.2627	3.8564	2.2158	2.2157	2.6318	3.3412	1.0967	1.0967	3.3414	2.6297
C8	2.4935	1.4747	2.8621	1.5637	2.8604	2.3961	2.3961		3.2627	3.8564	2.2158	2.2157	3.8563	3.2572	3.3414	2.6297	2.6318	3.3412	1.0967	1.0967
H9	2.0893	3.2404	1.0967	2.6318	3.3414	2.2158	3.8563	3.2627		1.7712	3.6141	2.3864	3.6141	4.1576	2.9582	2.3705	4.7871	4.3194	3.3688	4.3241
H10	2.0889	3.2382	1.0967	3.3412	2.6297	2.2157	3.2572	3.8564	1.7712		4.1575	3.6132	2.3864	3.6132	2.3705	2.9600	4.3194	3.3585	4.3241	4.7846
H11	2.0893	3.2404	3.3414	1.0967	2.6318	3.8563	3.2627	2.2158	3.6141	4.1575		1.7712	3.6141	2.3864	4.7871	4.3194	3.3688	4.3241	2.9582	2.3705
H12	2.0889	3.2382	2.6297	1.0967	3.3412	3.2572	3.8564	2.2157	2.3864	3.6132	1.7712		4.1576	3.6132	4.3194	3.3585	4.3241	4.7846	2.3705	2.9600
H13	2.0893	3.2404	2.6318	3.3414	1.0967	3.2627	2.2158	3.8563	3.6141	2.3864	3.6141	4.1576		1.7712	3.3688	4.3241	2.9582	2.3705	4.7871	4.3194
H14	2.0889	3.2382	3.3412	2.6297	1.0967	3.8564	2.2157	3.2572	4.1576	3.6132	2.3864	3.6132	1.7712		4.3241	4.7846	2.3705	2.9600	4.3194	3.3585
H15	3.2404	2.0893	2.2158	3.8563	3.2627	1.0967	2.6318	3.3414	2.9582	2.3705	4.7871	4.3194	3.3688	4.3241		1.7712	3.6141	2.3864	3.6141	4.1576
H16	3.2382	2.0889	2.2157	3.2572	3.8564	1.0967	3.3412	2.6297	2.3705	2.9600	4.3194	3.3585	4.3241	4.7846	1.7712		4.1575	3.6132	2.3864	3.6132
H17	3.2404	2.0893	3.8563	3.2627	2.2158	3.3414	1.0967	2.6318	4.7871	4.3194	3.3688	4.3241	2.9582	2.3705	3.6141	4.1575		1.7712	3.6141	2.3864
H18	3.2382	2.0889	3.2572	3.8564	2.2157	2.6297	1.0967	3.3412	4.3194	3.3585	4.3241	4.7846	2.3705	2.9600	2.3864	3.6132	1.7712		4.1576	3.6132
H19	3.2404	2.0893	3.2627	2.2158	3.8563	2.6318	3.3414	1.0967	3.3688	4.3241	2.9582	2.3705	4.7871	4.3194	3.6141	2.3864	3.6141	4.1576		1.7712
H20	3.2382	2.0889	3.8564	2.2157	3.2572	3.3412	2.6297	1.0967	4.3241	4.7846	2.3705	2.9600	4.3194	3.3585	4.1576	3.6132	2.3864	3.6132	1.7712

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.267	N1	C3	H9	107.783
N1	C3	H10	107.752	N1	C4	C8	110.267
N1	C4	H11	107.783	N1	C4	H12	107.752
N1	C5	C7	110.267	N1	C5	H13	107.783
N1	C5	H14	107.752	N2	C6	C3	110.267
N2	C6	H15	107.783	N2	C6	H16	107.752
N2	C7	C5	110.267	N2	C7	H17	107.783
N2	C7	H18	107.752	N2	C8	C4	110.267
N2	C8	H19	107.783	N2	C8	H20	107.752
C3	N1	C4	108.664	C3	N1	C5	108.664
C3	C6	H15	111.584	C3	C6	H16	111.578
C4	N1	C5	108.664	C4	C8	H19	111.584
C4	C8	H20	111.578	C5	C6	H15	101.498
C5	C6	H16	150.758	C6	N2	C7	108.664
C6	N2	C8	108.664	C6	C3	H9	111.584
C6	C3	H10	111.578	C7	N2	C8	108.664
C7	C5	H13	111.584	C7	C5	H14	111.578
C8	C4	H11	111.584	C8	C4	H12	111.578
H9	C3	H10	107.708	H11	C4	H12	107.708
H13	C5	H14	107.708	H15	C6	H16	107.708
H17	C7	H18	107.708	H19	C8	H20	107.708

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.380
2	N	-0.380
3	C	-0.194
4	C	-0.194
5	C	-0.194
6	C	-0.194
7	C	-0.194
8	C	-0.194
9	H	0.160
10	H	0.160
11	H	0.160
12	H	0.160
13	H	0.160
14	H	0.160
15	H	0.160
16	H	0.160
17	H	0.160
18	H	0.160
19	H	0.160
20	H	0.160

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	11.054	0.000	0.000
y	0.000	11.054	0.000
z	0.000	0.000	9.502

<r²> (average value of r²) Å²

<r²>	214.637
(<r²>)^1/2	14.651

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

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

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)