CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-345.452640
Energy at 298.15K	-345.469801
HF Energy	-345.452640
Nuclear repulsion energy	424.764969

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	2979	97.89
2	A	3079	2979	97.56
3	A	3073	2973	0.01
4	A	3053	2954	0.00
5	A	3053	2954	0.00
6	A	3050	2951	0.00
7	A	3034	2936	0.00
8	A	3027	2929	124.31
9	A	3027	2929	123.98
10	A	3022	2923	102.19
11	A	3019	2921	0.02
12	A	3019	2921	0.00
13	A	1505	1456	0.00
14	A	1499	1450	6.53
15	A	1496	1448	10.42
16	A	1496	1448	10.44
17	A	1488	1440	0.00
18	A	1488	1439	0.00
19	A	1384	1339	4.60
20	A	1351	1307	0.01
21	A	1347	1304	9.43
22	A	1347	1304	9.43
23	A	1344	1300	0.00
24	A	1344	1300	0.00
25	A	1326	1283	0.00
26	A	1326	1283	0.00
27	A	1321	1278	0.01
28	A	1321	1278	0.01
29	A	1265	1224	0.00
30	A	1207	1167	0.00
31	A	1207	1167	0.00
32	A	1192	1153	0.00
33	A	1066	1032	45.34
34	A	1066	1031	45.35
35	A	1033	999	0.00
36	A	1033	999	0.00
37	A	1027	994	0.00
38	A	994	962	22.44
39	A	953	922	0.00
40	A	887	858	3.85
41	A	886	858	3.88
42	A	832	805	4.48
43	A	832	805	4.47
44	A	811	785	0.00
45	A	807	780	0.00
46	A	759	734	64.06
47	A	607	587	0.00
48	A	587	568	0.00
49	A	587	568	0.00
50	A	425	412	0.01
51	A	425	411	0.01
52	A	334	323	0.00
53	A	334	323	0.00
54	A	94	91	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40083.8 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 38781.1 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.08870	0.08353	0.08353

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.278	0.000	0.000
N2	1.278	0.000	0.000
C3	-0.781	1.382	0.000
C4	-0.781	-0.691	1.197
C5	-0.781	-0.691	-1.197
C6	0.781	1.382	0.000
C7	0.781	-0.691	-1.197
C8	0.781	-0.691	1.197
H9	-1.180	1.892	0.879
H10	-1.180	1.892	-0.879
H11	-1.180	-1.707	1.199
H12	-1.180	-0.184	2.078
H13	-1.180	-0.184	-2.078
H14	-1.180	-1.707	-1.199
H15	1.180	1.892	-0.879
H16	1.180	1.892	0.879
H17	1.180	-1.707	-1.199
H18	1.180	-0.184	-2.078
H19	1.180	-0.184	2.078
H20	1.180	-1.707	1.199

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		2.5563	1.4689	1.4689	1.4689	2.4804	2.4804	2.4804	2.0882	2.0882	2.0882	2.0882	2.0882	2.0882	3.2243	3.2243	3.2243	3.2243	3.2243	3.2243
N2	2.5563		2.4804	2.4804	2.4804	1.4689	1.4689	1.4689	3.2243	3.2243	3.2243	3.2243	3.2243	3.2243	2.0882	2.0882	2.0882	2.0882	2.0882	2.0882
C3	1.4689	2.4804		2.3943	2.3943	1.5628	2.8592	2.8592	1.0916	1.0916	3.3378	2.6327	2.6327	3.3378	2.2093	2.2093	3.8511	3.2590	3.2590	3.8511
C4	1.4689	2.4804	2.3943		2.3943	2.8592	2.8591	1.5627	2.6327	3.3378	1.0916	1.0916	3.3378	2.6327	3.8511	3.2589	3.2589	3.8510	2.2093	2.2093
C5	1.4689	2.4804	2.3943	2.3943		2.8592	1.5627	2.8591	3.3378	2.6327	2.6327	3.3378	1.0916	1.0916	3.2589	3.8511	2.2093	2.2093	3.8510	3.2589
C6	2.4804	1.4689	1.5628	2.8592	2.8592		2.3943	2.3943	2.2093	2.2093	3.8511	3.2590	3.2590	3.8511	1.0916	1.0916	3.3378	2.6327	2.6327	3.3378
C7	2.4804	1.4689	2.8592	2.8591	1.5627	2.3943		2.3943	3.8511	3.2589	3.2589	3.8510	2.2093	2.2093	2.6327	3.3378	1.0916	1.0916	3.3378	2.6327
C8	2.4804	1.4689	2.8592	1.5627	2.8591	2.3943	2.3943		3.2589	3.8511	2.2093	2.2093	3.8510	3.2589	3.3378	2.6327	2.6327	3.3378	1.0916	1.0916
H9	2.0882	3.2243	1.0916	2.6327	3.3378	2.2093	3.8511	3.2589		1.7583	3.6129	2.3972	3.6129	4.1555	2.9438	2.3610	4.7794	4.3160	3.3646	4.3159
H10	2.0882	3.2243	1.0916	3.3378	2.6327	2.2093	3.2589	3.8511	1.7583		4.1555	3.6129	2.3972	3.6129	2.3610	2.9438	4.3159	3.3646	4.3160	4.7794
H11	2.0882	3.2243	3.3378	1.0916	2.6327	3.8511	3.2589	2.2093	3.6129	4.1555		1.7583	3.6129	2.3972	4.7794	4.3159	3.3646	4.3159	2.9438	2.3610
H12	2.0882	3.2243	2.6327	1.0916	3.3378	3.2590	3.8510	2.2093	2.3972	3.6129	1.7583		4.1555	3.6129	4.3160	3.3646	4.3159	4.7794	2.3610	2.9438
H13	2.0882	3.2243	2.6327	3.3378	1.0916	3.2590	2.2093	3.8510	3.6129	2.3972	3.6129	4.1555		1.7583	3.3646	4.3160	2.9438	2.3610	4.7794	4.3159
H14	2.0882	3.2243	3.3378	2.6327	1.0916	3.8511	2.2093	3.2589	4.1555	3.6129	2.3972	3.6129	1.7583		4.3159	4.7794	2.3610	2.9438	4.3159	3.3646
H15	3.2243	2.0882	2.2093	3.8511	3.2589	1.0916	2.6327	3.3378	2.9438	2.3610	4.7794	4.3160	3.3646	4.3159		1.7583	3.6129	2.3972	3.6129	4.1555
H16	3.2243	2.0882	2.2093	3.2589	3.8511	1.0916	3.3378	2.6327	2.3610	2.9438	4.3159	3.3646	4.3160	4.7794	1.7583		4.1555	3.6129	2.3972	3.6129
H17	3.2243	2.0882	3.8511	3.2589	2.2093	3.3378	1.0916	2.6327	4.7794	4.3159	3.3646	4.3159	2.9438	2.3610	3.6129	4.1555		1.7583	3.6129	2.3972
H18	3.2243	2.0882	3.2590	3.8510	2.2093	2.6327	1.0916	3.3378	4.3160	3.3646	4.3159	4.7794	2.3610	2.9438	2.3972	3.6129	1.7583		4.1555	3.6129
H19	3.2243	2.0882	3.2590	2.2093	3.8510	2.6327	3.3378	1.0916	3.3646	4.3160	2.9438	2.3610	4.7794	4.3159	3.6129	2.3972	3.6129	4.1555		1.7583
H20	3.2243	2.0882	3.8511	2.2093	3.2589	3.3378	2.6327	1.0916	4.3159	4.7794	2.3610	2.9438	4.3159	3.3646	4.1555	3.6129	2.3972	3.6129	1.7583

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.767	N1	C3	H9	108.384
N1	C3	H10	108.384	N1	C4	C8	109.768
N1	C4	H11	108.383	N1	C4	H12	108.384
N1	C5	C7	109.768	N1	C5	H13	108.384
N1	C5	H14	108.383	N2	C6	C3	109.767
N2	C6	H15	108.384	N2	C6	H16	108.384
N2	C7	C5	109.768	N2	C7	H17	108.383
N2	C7	H18	108.384	N2	C8	C4	109.768
N2	C8	H19	108.384	N2	C8	H20	108.384
C3	N1	C4	109.174	C3	N1	C5	109.174
C3	C6	H15	111.446	C3	C6	H16	111.446
C4	N1	C5	109.172	C4	C8	H19	111.447
C4	C8	H20	111.447	C5	C6	H15	101.592
C5	C6	H16	151.092	C6	N2	C7	109.174
C6	N2	C8	109.174	C6	C3	H9	111.446
C6	C3	H10	111.446	C7	N2	C8	109.172
C7	C5	H13	111.447	C7	C5	H14	111.447
C8	C4	H11	111.447	C8	C4	H12	111.447
H9	C3	H10	107.299	H11	C4	H12	107.296
H13	C5	H14	107.296	H15	C6	H16	107.299
H17	C7	H18	107.296	H19	C8	H20	107.296

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.199
2	N	-0.199
3	C	-0.351
4	C	-0.351
5	C	-0.351
6	C	-0.351
7	C	-0.351
8	C	-0.351
9	H	0.209
10	H	0.209
11	H	0.209
12	H	0.209
13	H	0.209
14	H	0.209
15	H	0.209
16	H	0.209
17	H	0.209
18	H	0.209
19	H	0.209
20	H	0.209

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	-58.682	0.000	0.000
y	0.000	-47.662	0.000
z	0.000	0.000	-47.662

Traceless
	x	y	z
x	-11.020	0.000	0.000
y	0.000	5.510	0.000
z	0.000	0.000	5.510

Polar
3z²-r²	11.020
x²-y²	-11.020
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	12.199	0.000	0.000
y	0.000	12.759	0.000
z	0.000	0.000	12.758

<r²> (average value of r²) Å²

<r²>	214.626
(<r²>)^1/2	14.650

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)