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 B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-345.197243
Energy at 298.15K	-345.214293
Nuclear repulsion energy	426.823873

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3068	2939	0.00
2	A₁'	1481	1418	0.00
3	A₁'	1353	1296	0.00
4	A₁'	1001	959	0.00
5	A₁'	840	805	0.00
6	A₁'	613	587	0.00
7	A₁"	3099	2969	0.00
8	A₁"	1256	1203	0.00
9	A₁"	1013	970	0.00
10	A₁"	35	33	0.00
11	A₂'	3120	2989	0.00
12	A₂'	1189	1138	0.00
13	A₂'	804	770	0.00
14	A₂"	3055	2926	103.21
15	A₂"	1476	1414	8.44
16	A₂"	1364	1307	4.76
17	A₂"	997	955	19.01
18	A₂"	793	759	64.90
19	E'	3126	2994	92.97
19	E'	3126	2994	92.91
20	E'	3063	2934	127.65
20	E'	3063	2934	127.46
21	E'	1476	1414	10.81
21	E'	1476	1414	11.01
22	E'	1356	1299	15.23
22	E'	1356	1299	15.24
23	E'	1316	1261	0.72
23	E'	1316	1261	0.71
24	E'	1119	1072	39.98
24	E'	1119	1072	39.97
25	E'	927	888	5.18
25	E'	927	888	5.21
26	E'	823	788	2.96
26	E'	823	788	2.96
27	E'	411	393	0.00
27	E'	410	393	0.00
28	E"	3101	2971	0.00
28	E"	3101	2971	0.00
29	E"	3054	2925	0.00
29	E"	3054	2925	0.00
30	E"	1466	1404	0.00
30	E"	1466	1404	0.00
31	E"	1344	1288	0.00
31	E"	1344	1288	0.00
32	E"	1307	1252	0.00
32	E"	1307	1252	0.00
33	E"	1205	1154	0.00
33	E"	1205	1154	0.00
34	E"	1063	1018	0.00
34	E"	1063	1018	0.00
35	E"	578	554	0.00
35	E"	578	554	0.00
36	E"	325	311	0.00
36	E"	325	311	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40333.9 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 38635.9 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 B1B95/aug-cc-pVDZ

A	B	C
0.08974	0.08447	0.08447

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.275
N2	0.000	0.000	-1.275
C3	0.000	1.372	0.776
C4	1.189	-0.686	0.776
C5	-1.189	-0.686	0.776
C6	0.000	1.372	-0.776
C7	-1.189	-0.686	-0.776
C8	1.189	-0.686	-0.776
H9	0.885	1.881	1.179
H10	-0.885	1.881	1.179
H11	1.186	-1.706	1.179
H12	2.071	-0.174	1.179
H13	-2.071	-0.174	1.179
H14	-1.186	-1.706	1.179
H15	-0.885	1.881	-1.179
H16	0.885	1.881	-1.179
H17	-1.186	-1.706	-1.179
H18	-2.071	-0.174	-1.179
H19	2.071	-0.174	-1.179
H20	1.186	-1.706	-1.179

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		2.5497	1.4603	1.4603	1.4603	2.4675	2.4675	2.4675	2.0805	2.0805	2.0805	2.0805	2.0805	2.0805	3.2154	3.2154	3.2154	3.2154	3.2154	3.2154
N2	2.5497		2.4675	2.4675	2.4675	1.4603	1.4603	1.4603	3.2154	3.2154	3.2154	3.2154	3.2154	3.2154	2.0805	2.0805	2.0805	2.0805	2.0805	2.0805
C3	1.4603	2.4675		2.3771	2.3771	1.5516	2.8386	2.8386	1.0968	1.0968	3.3240	2.6159	2.6159	3.3240	2.2046	2.2046	3.8349	3.2404	3.2404	3.8349
C4	1.4603	2.4675	2.3771		2.3771	2.8386	2.8386	1.5516	2.6159	3.3240	1.0968	1.0968	3.3240	2.6159	3.8349	3.2404	3.2404	3.8349	2.2046	2.2046
C5	1.4603	2.4675	2.3771	2.3771		2.8386	1.5516	2.8386	3.3240	2.6159	2.6159	3.3240	1.0968	1.0968	3.2404	3.8349	2.2046	2.2046	3.8349	3.2404
C6	2.4675	1.4603	1.5516	2.8386	2.8386		2.3771	2.3771	2.2046	2.2046	3.8349	3.2404	3.2404	3.8349	1.0968	1.0968	3.3240	2.6159	2.6159	3.3240
C7	2.4675	1.4603	2.8386	2.8386	1.5516	2.3771		2.3771	3.8349	3.2404	3.2404	3.8349	2.2046	2.2046	2.6159	3.3240	1.0968	1.0968	3.3240	2.6159
C8	2.4675	1.4603	2.8386	1.5516	2.8386	2.3771	2.3771		3.2404	3.8349	2.2046	2.2046	3.8349	3.2404	3.3240	2.6159	2.6159	3.3240	1.0968	1.0968
H9	2.0805	3.2154	1.0968	2.6159	3.3240	2.2046	3.8349	3.2404		1.7693	3.5997	2.3727	3.5997	4.1419	2.9473	2.3572	4.7657	4.3028	3.3445	4.3028
H10	2.0805	3.2154	1.0968	3.3240	2.6159	2.2046	3.2404	3.8349	1.7693		4.1419	3.5997	2.3727	3.5997	2.3572	2.9473	4.3028	3.3445	4.3028	4.7657
H11	2.0805	3.2154	3.3240	1.0968	2.6159	3.8349	3.2404	2.2046	3.5997	4.1419		1.7693	3.5997	2.3727	4.7657	4.3028	3.3445	4.3028	2.9473	2.3572
H12	2.0805	3.2154	2.6159	1.0968	3.3240	3.2404	3.8349	2.2046	2.3727	3.5997	1.7693		4.1419	3.5997	4.3028	3.3445	4.3028	4.7657	2.3572	2.9473
H13	2.0805	3.2154	2.6159	3.3240	1.0968	3.2404	2.2046	3.8349	3.5997	2.3727	3.5997	4.1419		1.7693	3.3445	4.3028	2.9473	2.3572	4.7657	4.3028
H14	2.0805	3.2154	3.3240	2.6159	1.0968	3.8349	2.2046	3.2404	4.1419	3.5997	2.3727	3.5997	1.7693		4.3028	4.7657	2.3572	2.9473	4.3028	3.3445
H15	3.2154	2.0805	2.2046	3.8349	3.2404	1.0968	2.6159	3.3240	2.9473	2.3572	4.7657	4.3028	3.3445	4.3028		1.7693	3.5997	2.3727	3.5997	4.1419
H16	3.2154	2.0805	2.2046	3.2404	3.8349	1.0968	3.3240	2.6159	2.3572	2.9473	4.3028	3.3445	4.3028	4.7657	1.7693		4.1419	3.5997	2.3727	3.5997
H17	3.2154	2.0805	3.8349	3.2404	2.2046	3.3240	1.0968	2.6159	4.7657	4.3028	3.3445	4.3028	2.9473	2.3572	3.5997	4.1419		1.7693	3.5997	2.3727
H18	3.2154	2.0805	3.2404	3.8349	2.2046	2.6159	1.0968	3.3240	4.3028	3.3445	4.3028	4.7657	2.3572	2.9473	2.3727	3.5997	1.7693		4.1419	3.5997
H19	3.2154	2.0805	3.2404	2.2046	3.8349	2.6159	3.3240	1.0968	3.3445	4.3028	2.9473	2.3572	4.7657	4.3028	3.5997	2.3727	3.5997	4.1419		1.7693
H20	3.2154	2.0805	3.8349	2.2046	3.2404	3.3240	2.6159	1.0968	4.3028	4.7657	2.3572	2.9473	4.3028	3.3445	4.1419	3.5997	2.3727	3.5997	1.7693

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.983	N1	C3	H9	108.054
N1	C3	H10	108.054	N1	C4	C8	109.983
N1	C4	H11	108.054	N1	C4	H12	108.054
N1	C5	C7	109.983	N1	C5	H13	108.054
N1	C5	H14	108.054	N2	C6	C3	109.983
N2	C6	H15	108.054	N2	C6	H16	108.054
N2	C7	C5	109.983	N2	C7	H17	108.054
N2	C7	H18	108.054	N2	C8	C4	109.983
N2	C8	H19	108.054	N2	C8	H20	108.054
C3	N1	C4	108.955	C3	N1	C5	108.955
C3	C6	H15	111.546	C3	C6	H16	111.546
C4	N1	C5	108.955	C4	C8	H19	111.546
C4	C8	H20	111.546	C5	C6	H15	101.481
C5	C6	H16	150.977	C6	N2	C7	108.955
C6	N2	C8	108.955	C6	C3	H9	111.546
C6	C3	H10	111.546	C7	N2	C8	108.955
C7	C5	H13	111.546	C7	C5	H14	111.546
C8	C4	H11	111.546	C8	C4	H12	111.546
H9	C3	H10	107.514	H11	C4	H12	107.514
H13	C5	H14	107.514	H15	C6	H16	107.514
H17	C7	H18	107.514	H19	C8	H20	107.514

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.291
2	N	-0.291
3	C	0.873
4	C	0.873
5	C	0.873
6	C	0.873
7	C	0.873
8	C	0.873
9	H	-0.388
10	H	-0.388
11	H	-0.388
12	H	-0.388
13	H	-0.388
14	H	-0.388
15	H	-0.388
16	H	-0.388
17	H	-0.388
18	H	-0.388
19	H	-0.388
20	H	-0.388

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

Primitive
	x	y	z
x	-47.214	0.000	0.000
y	0.000	-47.214	0.000
z	0.000	0.000	-57.997

Traceless
	x	y	z
x	5.392	0.000	0.000
y	0.000	5.392	0.000
z	0.000	0.000	-10.784

Polar
3z²-r²	-21.567
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.638	0.000	0.000
y	0.000	12.636	0.000
z	0.000	0.000	12.014

<r²> (average value of r²) Å²

<r²>	212.460
(<r²>)^1/2	14.576

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-345.197246
Energy at 298.15K
HF Energy	-345.197246
Nuclear repulsion energy	426.878538

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 B1B95/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/aug-cc-pVDZ

A	B	C
0.08975	0.08452	0.08452

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.275
N2	0.000	0.000	-1.275
C3	0.030	1.372	0.775
C4	1.173	-0.712	0.775
C5	-1.203	-0.660	0.775
C6	-0.030	1.372	-0.775
C7	-1.173	-0.712	-0.775
C8	1.203	-0.660	-0.775
H9	0.950	1.844	1.141
H10	-0.815	1.916	1.212
H11	1.122	-1.745	1.141
H12	2.067	-0.252	1.212
H13	-2.072	-0.099	1.141
H14	-1.252	-1.664	1.212
H15	-0.950	1.844	-1.141
H16	0.815	1.916	-1.212
H17	-1.122	-1.745	-1.141
H18	-2.067	-0.252	-1.212
H19	2.072	-0.099	-1.141
H20	1.252	-1.664	-1.212

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		2.5506	1.4607	1.4607	1.4607	2.4670	2.4670	2.4670	2.0787	2.0835	2.0787	2.0835	2.0787	2.0835	3.1846	3.2443	3.1846	3.2443	3.1846	3.2443
N2	2.5506		2.4670	2.4670	2.4670	1.4607	1.4607	1.4607	3.1846	3.2443	3.1846	3.2443	3.1846	3.2443	2.0787	2.0835	2.0787	2.0835	2.0787	2.0835
C3	1.4607	2.4670		2.3769	2.3769	1.5509	2.8625	2.8114	1.0968	1.0969	3.3226	2.6414	2.5918	3.3249	2.2035	2.2048	3.8358	3.3146	3.1625	3.8288
C4	1.4607	2.4670	2.3769		2.3769	2.8625	2.8114	1.5509	2.5918	3.3249	1.0968	1.0969	3.3226	2.6414	3.8358	3.3146	3.1625	3.8288	2.2035	2.2048
C5	1.4607	2.4670	2.3769	2.3769		2.8114	1.5509	2.8625	3.3226	2.6414	2.5918	3.3249	1.0968	1.0969	3.1625	3.8288	2.2035	2.2048	3.8358	3.3146
C6	2.4670	1.4607	1.5509	2.8625	2.8114		2.3769	2.3769	2.2035	2.2048	3.8358	3.3146	3.1625	3.8288	1.0968	1.0969	3.3226	2.6414	2.5918	3.3249
C7	2.4670	1.4607	2.8625	2.8114	1.5509	2.3769		2.3769	3.8358	3.3146	3.1625	3.8288	2.2035	2.2048	2.5918	3.3249	1.0968	1.0969	3.3226	2.6414
C8	2.4670	1.4607	2.8114	1.5509	2.8625	2.3769	2.3769		3.1625	3.8288	2.2035	2.2048	3.8358	3.3146	3.3226	2.6414	2.5918	3.3249	1.0968	1.0969
H9	2.0787	3.1846	1.0968	2.5918	3.3226	2.2035	3.8358	3.1625		1.7688	3.5929	2.3759	3.5929	4.1427	2.9700	2.3583	4.7308	4.3631	3.1998	4.2351
H10	2.0835	3.2443	1.0969	3.3249	2.6414	2.2048	3.3146	3.8288	1.7688		4.1427	3.6072	2.3759	3.6072	2.3583	2.9220	4.3631	3.4853	4.2351	4.7930
H11	2.0787	3.1846	3.3226	1.0968	2.5918	3.8358	3.1625	2.2035	3.5929	4.1427		1.7688	3.5929	2.3759	4.7308	4.3631	3.1998	4.2351	2.9700	2.3583
H12	2.0835	3.2443	2.6414	1.0969	3.3249	3.3146	3.8288	2.2048	2.3759	3.6072	1.7688		4.1427	3.6072	4.3631	3.4853	4.2351	4.7930	2.3583	2.9220
H13	2.0787	3.1846	2.5918	3.3226	1.0968	3.1625	2.2035	3.8358	3.5929	2.3759	3.5929	4.1427		1.7688	3.1998	4.2351	2.9700	2.3583	4.7308	4.3631
H14	2.0835	3.2443	3.3249	2.6414	1.0969	3.8288	2.2048	3.3146	4.1427	3.6072	2.3759	3.6072	1.7688		4.2351	4.7930	2.3583	2.9220	4.3631	3.4853
H15	3.1846	2.0787	2.2035	3.8358	3.1625	1.0968	2.5918	3.3226	2.9700	2.3583	4.7308	4.3631	3.1998	4.2351		1.7688	3.5929	2.3759	3.5929	4.1427
H16	3.2443	2.0835	2.2048	3.3146	3.8288	1.0969	3.3249	2.6414	2.3583	2.9220	4.3631	3.4853	4.2351	4.7930	1.7688		4.1427	3.6072	2.3759	3.6072
H17	3.1846	2.0787	3.8358	3.1625	2.2035	3.3226	1.0968	2.5918	4.7308	4.3631	3.1998	4.2351	2.9700	2.3583	3.5929	4.1427		1.7688	3.5929	2.3759
H18	3.2443	2.0835	3.3146	3.8288	2.2048	2.6414	1.0969	3.3249	4.3631	3.4853	4.2351	4.7930	2.3583	2.9220	2.3759	3.6072	1.7688		4.1427	3.6072
H19	3.1846	2.0787	3.1625	2.2035	3.8358	2.5918	3.3226	1.0968	3.1998	4.2351	2.9700	2.3583	4.7308	4.3631	3.5929	2.3759	3.5929	4.1427		1.7688
H20	3.2443	2.0835	3.8288	2.2048	3.3146	3.3249	2.6414	1.0969	4.2351	4.7930	2.3583	2.9220	4.3631	3.4853	4.1427	3.6072	2.3759	3.6072	1.7688

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.971	N1	C3	H9	107.890
N1	C3	H10	108.263	N1	C4	C8	109.971
N1	C4	H11	107.890	N1	C4	H12	108.263
N1	C5	C7	109.971	N1	C5	H13	107.890
N1	C5	H14	108.263	N2	C6	C3	109.971
N2	C6	H15	107.890	N2	C6	H16	108.263
N2	C7	C5	109.971	N2	C7	H17	107.890
N2	C7	H18	108.263	N2	C8	C4	109.971
N2	C8	H19	107.890	N2	C8	H20	108.263
C3	N1	C4	108.900	C3	N1	C5	108.900
C3	C6	H15	111.503	C3	C6	H16	111.601
C4	N1	C5	108.900	C4	C8	H19	111.503
C4	C8	H20	111.601	C5	C6	H15	98.335
C5	C6	H16	154.174	C6	N2	C7	108.900
C6	N2	C8	108.900	C6	C3	H9	111.503
C6	C3	H10	111.601	C7	N2	C8	108.900
C7	C5	H13	111.503	C7	C5	H14	111.601
C8	C4	H11	111.503	C8	C4	H12	111.601
H9	C3	H10	107.469	H11	C4	H12	107.469
H13	C5	H14	107.469	H15	C6	H16	107.469
H17	C7	H18	107.469	H19	C8	H20	107.469

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.298
2	N	-0.298
3	C	0.876
4	C	0.876
5	C	0.875
6	C	0.876
7	C	0.876
8	C	0.875
9	H	-0.338
10	H	-0.439
11	H	-0.338
12	H	-0.439
13	H	-0.337
14	H	-0.439
15	H	-0.338
16	H	-0.439
17	H	-0.338
18	H	-0.439
19	H	-0.337
20	H	-0.439

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.001	0.000	0.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.207	0.000	-0.000
y	0.000	-47.208	0.000
z	-0.000	0.000	-58.006

Traceless
	x	y	z
x	5.400	0.000	-0.000
y	0.000	5.398	0.000
z	-0.000	0.000	-10.798

Polar
3z²-r²	-21.596
x²-y²	0.001
xy	0.000
xz	-0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.635	0.000	0.000
y	0.000	12.634	0.000
z	0.000	0.000	12.005

<r²> (average value of r²) Å²

<r²>	212.380
(<r²>)^1/2	14.573

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B1B95/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: B1B95/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)