CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-344.959212
Energy at 298.15K	-344.976385
HF Energy	-344.570306
Nuclear repulsion energy	423.856099

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 B2PLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3091	2960	0.00
2	A₁	3063	2934	0.00
3	A₁	1488	1425	0.00
4	A₁	1359	1301	0.00
5	A₁	1263	1210	0.00
6	A₁	1023	980	0.00
7	A₁	985	944	0.00
8	A₁	820	786	0.00
9	A₁	605	579	0.00
10	A₁	88	84	0.00
11	A₂	3112	2980	0.00
12	A₂	3049	2920	122.03
13	A₂	1480	1417	4.65
14	A₂	1383	1324	8.36
15	A₂	1193	1143	0.00
16	A₂	1000	958	23.24
17	A₂	803	769	0.00
18	A₂	777	744	62.44
19	E	3118	2987	91.07
19	E	3118	2987	91.14
20	E	3094	2963	0.00
20	E	3094	2963	0.00
21	E	3057	2927	113.69
21	E	3057	2927	113.59
22	E	3047	2918	0.00
22	E	3047	2918	0.00
23	E	1479	1416	8.84
23	E	1479	1416	8.85
24	E	1467	1405	0.00
24	E	1467	1405	0.00
25	E	1355	1297	9.61
25	E	1355	1297	9.60
26	E	1348	1291	0.00
26	E	1348	1291	0.00
27	E	1327	1271	0.04
27	E	1327	1271	0.04
28	E	1324	1268	0.00
28	E	1324	1268	0.00
29	E	1209	1158	0.00
29	E	1209	1158	0.00
30	E	1100	1053	40.25
30	E	1100	1053	40.25
31	E	1053	1009	0.00
31	E	1053	1009	0.00
32	E	911	872	4.66
32	E	911	872	4.66
33	E	829	794	3.78
33	E	829	794	3.78
34	E	590	565	0.00
34	E	590	565	0.00
35	E	424	406	0.00
35	E	424	406	0.00
36	E	335	321	0.00
36	E	335	321	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40355.1 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 38648.1 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 B2PLYP/cc-pVDZ

A	B	C
0.08865	0.08319	0.08319

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.291
N2	0.000	0.000	-1.291
C3	-0.000	1.381	0.781
C4	1.196	-0.690	0.781
C5	-1.196	-0.691	0.781
C6	0.000	1.381	-0.781
C7	-1.196	-0.690	-0.781
C8	1.196	-0.691	-0.781
H9	0.888	1.893	1.185
H10	-0.889	1.892	1.184
H11	1.196	-1.715	1.185
H12	2.083	-0.176	1.184
H13	-2.083	-0.178	1.185
H14	-1.194	-1.716	1.184
H15	-0.888	1.893	-1.185
H16	0.889	1.892	-1.184
H17	-1.196	-1.715	-1.185
H18	-2.083	-0.176	-1.184
H19	2.083	-0.178	-1.185
H20	1.194	-1.716	-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		2.5821	1.4721	1.4721	1.4721	2.4899	2.4899	2.4899	2.0936	2.0934	2.0936	2.0935	2.0936	2.0934	3.2407	3.2401	3.2407	3.2401	3.2407	3.2401
N2	2.5821		2.4899	2.4899	2.4899	1.4721	1.4721	1.4721	3.2407	3.2401	3.2407	3.2401	3.2407	3.2401	2.0936	2.0934	2.0936	2.0935	2.0936	2.0934
C3	1.4721	2.4899		2.3917	2.3917	1.5617	2.8562	2.8566	1.1018	1.1018	3.3436	2.6323	2.6329	3.3435	2.2168	2.2167	3.8574	3.2597	3.2612	3.8573
C4	1.4721	2.4899	2.3917		2.3917	2.8562	2.8566	1.5617	2.6329	3.3435	1.1018	1.1018	3.3436	2.6323	3.8574	3.2597	3.2612	3.8573	2.2168	2.2167
C5	1.4721	2.4899	2.3917	2.3917		2.8566	1.5617	2.8562	3.3436	2.6323	2.6329	3.3435	1.1018	1.1018	3.2612	3.8573	2.2168	2.2167	3.8574	3.2597
C6	2.4899	1.4721	1.5617	2.8562	2.8566		2.3917	2.3917	2.2168	2.2167	3.8574	3.2597	3.2612	3.8573	1.1018	1.1018	3.3436	2.6323	2.6329	3.3435
C7	2.4899	1.4721	2.8562	2.8566	1.5617	2.3917		2.3917	3.8574	3.2597	3.2612	3.8573	2.2168	2.2167	2.6329	3.3435	1.1018	1.1018	3.3436	2.6323
C8	2.4899	1.4721	2.8566	1.5617	2.8562	2.3917	2.3917		3.2612	3.8573	2.2168	2.2167	3.8574	3.2597	3.3436	2.6323	2.6329	3.3435	1.1018	1.1018
H9	2.0936	3.2407	1.1018	2.6329	3.3436	2.2168	3.8574	3.2612		1.7764	3.6216	2.3902	3.6216	4.1666	2.9609	2.3691	4.7934	4.3269	3.3668	4.3282
H10	2.0934	3.2401	1.1018	3.3435	2.6323	2.2167	3.2597	3.8573	1.7764		4.1666	3.6212	2.3902	3.6212	2.3691	2.9615	4.3269	3.3640	4.3282	4.7927
H11	2.0936	3.2407	3.3436	1.1018	2.6329	3.8574	3.2612	2.2168	3.6216	4.1666		1.7764	3.6216	2.3902	4.7934	4.3269	3.3668	4.3282	2.9609	2.3691
H12	2.0935	3.2401	2.6323	1.1018	3.3435	3.2597	3.8573	2.2167	2.3902	3.6212	1.7764		4.1666	3.6212	4.3269	3.3640	4.3282	4.7927	2.3691	2.9615
H13	2.0936	3.2407	2.6329	3.3436	1.1018	3.2612	2.2168	3.8574	3.6216	2.3902	3.6216	4.1666		1.7764	3.3668	4.3282	2.9609	2.3691	4.7934	4.3269
H14	2.0934	3.2401	3.3435	2.6323	1.1018	3.8573	2.2167	3.2597	4.1666	3.6212	2.3902	3.6212	1.7764		4.3282	4.7927	2.3691	2.9615	4.3269	3.3640
H15	3.2407	2.0936	2.2168	3.8574	3.2612	1.1018	2.6329	3.3436	2.9609	2.3691	4.7934	4.3269	3.3668	4.3282		1.7764	3.6216	2.3902	3.6216	4.1666
H16	3.2401	2.0934	2.2167	3.2597	3.8573	1.1018	3.3435	2.6323	2.3691	2.9615	4.3269	3.3640	4.3282	4.7927	1.7764		4.1666	3.6212	2.3902	3.6212
H17	3.2407	2.0936	3.8574	3.2612	2.2168	3.3436	1.1018	2.6329	4.7934	4.3269	3.3668	4.3282	2.9609	2.3691	3.6216	4.1666		1.7764	3.6216	2.3902
H18	3.2401	2.0935	3.2597	3.8573	2.2167	2.6323	1.1018	3.3435	4.3269	3.3640	4.3282	4.7927	2.3691	2.9615	2.3902	3.6212	1.7764		4.1666	3.6212
H19	3.2407	2.0936	3.2612	2.2168	3.8574	2.6329	3.3436	1.1018	3.3668	4.3282	2.9609	2.3691	4.7934	4.3269	3.6216	2.3902	3.6216	4.1666		1.7764
H20	3.2401	2.0934	3.8573	2.2167	3.2597	3.3435	2.6323	1.1018	4.3282	4.7927	2.3691	2.9615	4.3269	3.3640	4.1666	3.6212	2.3902	3.6212	1.7764

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.278	N1	C3	H9	107.997
N1	C3	H10	107.983	N1	C4	C8	110.278
N1	C4	H11	107.997	N1	C4	H12	107.983
N1	C5	C7	110.278	N1	C5	H13	107.997
N1	C5	H14	107.983	N2	C6	C3	110.278
N2	C6	H15	107.997	N2	C6	H16	107.983
N2	C7	C5	110.278	N2	C7	H17	107.997
N2	C7	H18	107.983	N2	C8	C4	110.278
N2	C8	H19	107.997	N2	C8	H20	107.983
C3	N1	C4	108.653	C3	N1	C5	108.653
C3	C6	H15	111.495	C3	C6	H16	111.492
C4	N1	C5	108.653	C4	C8	H19	111.495
C4	C8	H20	111.492	C5	C6	H15	101.555
C5	C6	H16	150.981	C6	N2	C7	108.653
C6	N2	C8	108.653	C6	C3	H9	111.495
C6	C3	H10	111.492	C7	N2	C8	108.653
C7	C5	H13	111.495	C7	C5	H14	111.492
C8	C4	H11	111.495	C8	C4	H12	111.492
H9	C3	H10	107.442	H11	C4	H12	107.442
H13	C5	H14	107.442	H15	C6	H16	107.442
H17	C7	H18	107.442	H19	C8	H20	107.442

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.295
2	N	-0.295
3	C	0.071
4	C	0.071
5	C	0.071
6	C	0.071
7	C	0.071
8	C	0.071
9	H	0.014
10	H	0.014
11	H	0.014
12	H	0.014
13	H	0.014
14	H	0.014
15	H	0.014
16	H	0.014
17	H	0.014
18	H	0.014
19	H	0.014
20	H	0.014

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	-47.700	0.000	0.000
y	0.000	-47.700	0.000
z	0.000	0.000	-57.758

Traceless
	x	y	z
x	5.029	0.000	0.000
y	0.000	5.029	0.000
z	0.000	0.000	-10.058

Polar
3z²-r²	-20.115
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	11.447	0.000	0.000
y	0.000	11.447	0.000
z	0.000	0.000	9.867

<r²> (average value of r²) Å²

<r²>	215.112
(<r²>)^1/2	14.667

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B2PLYP/cc-pVDZ

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: B2PLYP/cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)