CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	D3	¹A₁

Energy calculated at B3LYP/aug-cc-pVQZ

	hartrees
Energy at 0K	-345.477612
Energy at 298.15K	-345.494762
HF Energy	-345.477612
Nuclear repulsion energy	424.931912

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 B3LYP/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3051	2956	0.00
2	A₁	3035	2940	0.00
3	A₁	1505	1458	0.00
4	A₁	1352	1310	0.00
5	A₁	1264	1225	0.00
6	A₁	1030	997	0.00
7	A₁	955	925	0.00
8	A₁	809	783	0.00
9	A₁	609	590	0.00
10	A₁	94	91	0.00
11	A₂	3073	2978	0.00
12	A₂	3022	2928	102.07
13	A₂	1499	1452	6.66
14	A₂	1385	1341	4.59
15	A₂	1194	1156	0.00
16	A₂	997	966	22.54
17	A₂	812	787	0.01
18	A₂	763	740	64.32
19	E	3080	2984	98.51
19	E	3080	2984	98.53
20	E	3054	2959	0.02
20	E	3054	2959	0.02
21	E	3027	2933	123.34
21	E	3027	2933	123.34
22	E	3019	2925	0.00
22	E	3019	2925	0.00
23	E	1497	1451	10.39
23	E	1497	1451	10.40
24	E	1488	1442	0.00
24	E	1488	1442	0.00
25	E	1350	1308	9.74
25	E	1350	1308	9.74
26	E	1344	1303	0.00
26	E	1344	1303	0.00
27	E	1327	1285	0.00
27	E	1327	1285	0.00
28	E	1322	1281	0.01
28	E	1322	1281	0.01
29	E	1208	1170	0.00
29	E	1208	1170	0.00
30	E	1069	1036	45.58
30	E	1069	1036	45.57
31	E	1036	1004	0.01
31	E	1036	1004	0.01
32	E	889	861	3.91
32	E	889	861	3.91
33	E	831	805	4.36
33	E	831	805	4.36
34	E	587	569	0.00
34	E	587	569	0.00
35	E	424	411	0.01
35	E	424	411	0.01
36	E	334	323	0.00
36	E	334	323	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40106.0 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 38858.7 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 B3LYP/aug-cc-pVQZ

A	B	C
0.08875	0.08360	0.08360

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

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.281
N2	0.000	0.000	-1.281
C3	-0.002	1.382	0.781
C4	1.197	-0.689	0.781
C5	-1.196	-0.692	0.781
C6	0.002	1.382	-0.781
C7	-1.197	-0.689	-0.781
C8	1.196	-0.692	-0.781
H9	0.876	1.891	1.181
H10	-0.883	1.887	1.178
H11	1.200	-1.704	1.181
H12	2.076	-0.179	1.178
H13	-2.076	-0.187	1.181
H14	-1.192	-1.708	1.178
H15	-0.876	1.891	-1.181
H16	0.883	1.887	-1.178
H17	-1.200	-1.704	-1.181
H18	-2.076	-0.179	-1.178
H19	2.076	-0.187	-1.181
H20	1.192	-1.708	-1.178

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		2.5620	1.4694	1.4694	1.4694	2.4819	2.4819	2.4819	2.0864	2.0859	2.0864	2.0859	2.0864	2.0859	3.2259	3.2226	3.2259	3.2226	3.2259	3.2226
N2	2.5620		2.4819	2.4819	2.4819	1.4694	1.4694	1.4694	3.2259	3.2226	3.2259	3.2226	3.2259	3.2226	2.0864	2.0859	2.0864	2.0859	2.0864	2.0859
C3	1.4694	2.4819		2.3930	2.3930	1.5616	2.8561	2.8587	1.0909	1.0909	3.3354	2.6280	2.6310	3.3352	2.2078	2.2076	3.8480	3.2514	3.2595	3.8482
C4	1.4694	2.4819	2.3930		2.3930	2.8561	2.8587	1.5616	2.6310	3.3352	1.0909	1.0909	3.3354	2.6280	3.8480	3.2514	3.2595	3.8482	2.2078	2.2076
C5	1.4694	2.4819	2.3930	2.3930		2.8587	1.5616	2.8561	3.3354	2.6280	2.6310	3.3352	1.0909	1.0909	3.2595	3.8482	2.2078	2.2076	3.8480	3.2514
C6	2.4819	1.4694	1.5616	2.8561	2.8587		2.3930	2.3930	2.2078	2.2076	3.8480	3.2514	3.2595	3.8482	1.0909	1.0909	3.3354	2.6280	2.6310	3.3352
C7	2.4819	1.4694	2.8561	2.8587	1.5616	2.3930		2.3930	3.8480	3.2514	3.2595	3.8482	2.2078	2.2076	2.6310	3.3352	1.0909	1.0909	3.3354	2.6280
C8	2.4819	1.4694	2.8587	1.5616	2.8561	2.3930	2.3930		3.2595	3.8482	2.2078	2.2076	3.8480	3.2514	3.3354	2.6280	2.6310	3.3352	1.0909	1.0909
H9	2.0864	3.2259	1.0909	2.6310	3.3354	2.2078	3.8480	3.2595		1.7593	3.6096	2.3921	3.6096	4.1513	2.9415	2.3590	4.7766	4.3082	3.3673	4.3151
H10	2.0859	3.2226	1.0909	3.3352	2.6280	2.2076	3.2514	3.8482	1.7593		4.1513	3.6085	2.3921	3.6085	2.3590	2.9441	4.3082	3.3519	4.3151	4.7730
H11	2.0864	3.2259	3.3354	1.0909	2.6310	3.8480	3.2595	2.2078	3.6096	4.1513		1.7593	3.6096	2.3921	4.7766	4.3082	3.3673	4.3151	2.9415	2.3590
H12	2.0859	3.2226	2.6280	1.0909	3.3352	3.2514	3.8482	2.2076	2.3921	3.6085	1.7593		4.1513	3.6085	4.3082	3.3519	4.3151	4.7730	2.3590	2.9441
H13	2.0864	3.2259	2.6310	3.3354	1.0909	3.2595	2.2078	3.8480	3.6096	2.3921	3.6096	4.1513		1.7593	3.3673	4.3151	2.9415	2.3590	4.7766	4.3082
H14	2.0859	3.2226	3.3352	2.6280	1.0909	3.8482	2.2076	3.2514	4.1513	3.6085	2.3921	3.6085	1.7593		4.3151	4.7730	2.3590	2.9441	4.3082	3.3519
H15	3.2259	2.0864	2.2078	3.8480	3.2595	1.0909	2.6310	3.3354	2.9415	2.3590	4.7766	4.3082	3.3673	4.3151		1.7593	3.6096	2.3921	3.6096	4.1513
H16	3.2226	2.0859	2.2076	3.2514	3.8482	1.0909	3.3352	2.6280	2.3590	2.9441	4.3082	3.3519	4.3151	4.7730	1.7593		4.1513	3.6085	2.3921	3.6085
H17	3.2259	2.0864	3.8480	3.2595	2.2078	3.3354	1.0909	2.6310	4.7766	4.3082	3.3673	4.3151	2.9415	2.3590	3.6096	4.1513		1.7593	3.6096	2.3921
H18	3.2226	2.0859	3.2514	3.8482	2.2076	2.6280	1.0909	3.3352	4.3082	3.3519	4.3151	4.7730	2.3590	2.9441	2.3921	3.6085	1.7593		4.1513	3.6085
H19	3.2259	2.0864	3.2595	2.2078	3.8480	2.6310	3.3354	1.0909	3.3673	4.3151	2.9415	2.3590	4.7766	4.3082	3.6096	2.3921	3.6096	4.1513		1.7593
H20	3.2226	2.0859	3.8482	2.2076	3.2514	3.3352	2.6280	1.0909	4.3151	4.7730	2.3590	2.9441	4.3082	3.3519	4.1513	3.6085	2.3921	3.6085	1.7593

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.902	N1	C3	H9	108.249
N1	C3	H10	108.212	N1	C4	C8	109.902
N1	C4	H11	108.249	N1	C4	H12	108.212
N1	C5	C7	109.902	N1	C5	H13	108.250
N1	C5	H14	108.212	N2	C6	C3	109.902
N2	C6	H15	108.249	N2	C6	H16	108.212
N2	C7	C5	109.902	N2	C7	H17	108.249
N2	C7	H18	108.212	N2	C8	C4	109.902
N2	C8	H19	108.250	N2	C8	H20	108.212
C3	N1	C4	109.037	C3	N1	C5	109.037
C3	C6	H15	111.445	C3	C6	H16	111.430
C4	N1	C5	109.037	C4	C8	H19	111.445
C4	C8	H20	111.430	C5	C6	H15	101.674
C5	C6	H16	150.829	C6	N2	C7	109.037
C6	N2	C8	109.037	C6	C3	H9	111.445
C6	C3	H10	111.430	C7	N2	C8	109.037
C7	C5	H13	111.445	C7	C5	H14	111.430
C8	C4	H11	111.445	C8	C4	H12	111.430
H9	C3	H10	107.477	H11	C4	H12	107.477
H13	C5	H14	107.477	H15	C6	H16	107.477
H17	C7	H18	107.477	H19	C8	H20	107.477

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	N	-0.443
2	N	-0.443
3	C	-0.523
4	C	-0.523
5	C	-0.523
6	C	-0.523
7	C	-0.523
8	C	-0.523
9	H	0.336
10	H	0.335
11	H	0.336
12	H	0.335
13	H	0.336
14	H	0.335
15	H	0.336
16	H	0.335
17	H	0.336
18	H	0.335
19	H	0.336
20	H	0.335

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	-47.634	0.000	0.000
y	0.000	-47.634	0.000
z	0.000	0.000	-58.632

Traceless
	x	y	z
x	5.499	0.000	0.000
y	0.000	5.499	0.000
z	0.000	0.000	-10.998

Polar
3z²-r²	-21.996
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	12.744	0.000	0.000
y	0.000	12.744	0.000
z	0.000	0.000	12.190

<r²> (average value of r²) Å²

<r²>	214.474
(<r²>)^1/2	14.645

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)