CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-345.025888
Energy at 298.15K	-345.043032
HF Energy	-344.582112
Nuclear repulsion energy	424.951647

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3098	2958	0.00
2	A₁	3070	2932	0.00
3	A₁	1516	1448	0.00
4	A₁	1370	1309	0.00
5	A₁	1275	1218	0.00
6	A₁	1034	987	0.00
7	A₁	979	935	0.00
8	A₁	822	785	0.00
9	A₁	606	579	0.00
10	A₁	73	70	0.00
11	A₂	3119	2979	0.00
12	A₂	3058	2921	99.68
13	A₂	1509	1441	2.86
14	A₂	1397	1334	7.83
15	A₂	1203	1149	0.00
16	A₂	1003	958	21.45
17	A₂	813	776	0.01
18	A₂	773	738	58.95
19	E	3126	2985	76.94
19	E	3126	2985	76.98
20	E	3101	2962	0.01
20	E	3101	2962	0.01
21	E	3064	2926	99.66
21	E	3064	2926	99.59
22	E	3056	2918	0.00
22	E	3056	2918	0.00
23	E	1507	1439	6.54
23	E	1507	1439	6.55
24	E	1496	1429	0.00
24	E	1496	1429	0.00
25	E	1365	1304	8.82
25	E	1365	1304	8.81
26	E	1356	1295	0.00
26	E	1356	1295	0.00
27	E	1339	1279	0.00
27	E	1339	1279	0.00
28	E	1338	1277	0.01
28	E	1338	1277	0.01
29	E	1218	1163	0.00
29	E	1218	1163	0.00
30	E	1096	1047	39.55
30	E	1096	1047	39.55
31	E	1055	1008	0.00
31	E	1055	1008	0.00
32	E	909	868	3.60
32	E	909	868	3.60
33	E	835	798	3.50
33	E	835	798	3.50
34	E	588	562	0.00
34	E	588	562	0.00
35	E	424	405	0.01
35	E	424	405	0.01
36	E	333	318	0.00
36	E	333	318	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40565.6 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 38740.1 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/6-31G(2df,p)

A	B	C
0.08902	0.08355	0.08355

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

Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.286
N2	0.000	0.000	-1.286
C3	-0.002	1.379	0.781
C4	1.195	-0.687	0.781
C5	-1.193	-0.691	0.781
C6	0.002	1.379	-0.781
C7	-1.195	-0.687	-0.781
C8	1.193	-0.691	-0.781
H9	0.877	1.890	1.182
H10	-0.888	1.884	1.177
H11	1.198	-1.705	1.182
H12	2.076	-0.173	1.177
H13	-2.075	-0.185	1.182
H14	-1.188	-1.711	1.177
H15	-0.877	1.890	-1.182
H16	0.888	1.884	-1.177
H17	-1.198	-1.705	-1.182
H18	-2.076	-0.173	-1.177
H19	2.075	-0.185	-1.182
H20	1.188	-1.711	-1.177

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		2.5730	1.4686	1.4686	1.4686	2.4849	2.4849	2.4849	2.0862	2.0857	2.0862	2.0857	2.0862	2.0857	3.2306	3.2260	3.2306	3.2260	3.2306	3.2260
N2	2.5730		2.4849	2.4849	2.4849	1.4686	1.4686	1.4686	3.2306	3.2260	3.2306	3.2260	3.2306	3.2260	2.0862	2.0857	2.0862	2.0857	2.0862	2.0857
C3	1.4686	2.4849		2.3881	2.3881	1.5616	2.8514	2.8553	1.0936	1.0937	3.3331	2.6238	2.6278	3.3329	2.2093	2.2091	3.8460	3.2466	3.2585	3.8465
C4	1.4686	2.4849	2.3881		2.3881	2.8514	2.8553	1.5616	2.6278	3.3329	1.0936	1.0937	3.3331	2.6238	3.8460	3.2466	3.2585	3.8465	2.2093	2.2091
C5	1.4686	2.4849	2.3881	2.3881		2.8553	1.5616	2.8514	3.3331	2.6238	2.6278	3.3329	1.0936	1.0937	3.2585	3.8465	2.2093	2.2091	3.8460	3.2466
C6	2.4849	1.4686	1.5616	2.8514	2.8553		2.3881	2.3881	2.2093	2.2091	3.8460	3.2466	3.2585	3.8465	1.0936	1.0937	3.3331	2.6238	2.6278	3.3329
C7	2.4849	1.4686	2.8514	2.8553	1.5616	2.3881		2.3881	3.8460	3.2466	3.2585	3.8465	2.2093	2.2091	2.6278	3.3329	1.0936	1.0937	3.3331	2.6238
C8	2.4849	1.4686	2.8553	1.5616	2.8514	2.3881	2.3881		3.2585	3.8465	2.2093	2.2091	3.8460	3.2466	3.3331	2.6238	2.6278	3.3329	1.0936	1.0937
H9	2.0862	3.2306	1.0936	2.6278	3.3331	2.2093	3.8460	3.2585		1.7647	3.6089	2.3863	3.6089	4.1509	2.9445	2.3595	4.7771	4.3061	3.3670	4.3162
H10	2.0857	3.2260	1.0937	3.3329	2.6238	2.2091	3.2466	3.8465	1.7647		4.1509	3.6076	2.3863	3.6076	2.3595	2.9483	4.3062	3.3446	4.3162	4.7722
H11	2.0862	3.2306	3.3331	1.0936	2.6278	3.8460	3.2585	2.2093	3.6089	4.1509		1.7647	3.6089	2.3863	4.7771	4.3062	3.3670	4.3162	2.9445	2.3595
H12	2.0857	3.2260	2.6238	1.0937	3.3329	3.2466	3.8465	2.2091	2.3863	3.6076	1.7647		4.1509	3.6076	4.3061	3.3446	4.3162	4.7722	2.3595	2.9483
H13	2.0862	3.2306	2.6278	3.3331	1.0936	3.2585	2.2093	3.8460	3.6089	2.3863	3.6089	4.1509		1.7647	3.3670	4.3162	2.9445	2.3595	4.7771	4.3061
H14	2.0857	3.2260	3.3329	2.6238	1.0937	3.8465	2.2091	3.2466	4.1509	3.6076	2.3863	3.6076	1.7647		4.3162	4.7722	2.3595	2.9483	4.3061	3.3446
H15	3.2306	2.0862	2.2093	3.8460	3.2585	1.0936	2.6278	3.3331	2.9445	2.3595	4.7771	4.3061	3.3670	4.3162		1.7647	3.6089	2.3863	3.6089	4.1509
H16	3.2260	2.0857	2.2091	3.2466	3.8465	1.0937	3.3329	2.6238	2.3595	2.9483	4.3062	3.3446	4.3162	4.7722	1.7647		4.1509	3.6076	2.3863	3.6076
H17	3.2306	2.0862	3.8460	3.2585	2.2093	3.3331	1.0936	2.6278	4.7771	4.3062	3.3670	4.3162	2.9445	2.3595	3.6089	4.1509		1.7647	3.6089	2.3863
H18	3.2260	2.0857	3.2466	3.8465	2.2091	2.6238	1.0937	3.3329	4.3061	3.3446	4.3162	4.7722	2.3595	2.9483	2.3863	3.6076	1.7647		4.1509	3.6076
H19	3.2306	2.0862	3.2585	2.2093	3.8460	2.6278	3.3331	1.0936	3.3670	4.3162	2.9445	2.3595	4.7771	4.3061	3.6089	2.3863	3.6089	4.1509		1.7647
H20	3.2260	2.0857	3.8465	2.2091	3.2466	3.3329	2.6238	1.0937	4.3162	4.7722	2.3595	2.9483	4.3061	3.3446	4.1509	3.6076	2.3863	3.6076	1.7647

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.141	N1	C3	H9	108.125
N1	C3	H10	108.087	N1	C4	C8	110.141
N1	C4	H11	108.125	N1	C4	H12	108.087
N1	C5	C7	110.141	N1	C5	H13	108.125
N1	C5	H14	108.087	N2	C6	C3	110.141
N2	C6	H15	108.125	N2	C6	H16	108.087
N2	C7	C5	110.141	N2	C7	H17	108.125
N2	C7	H18	108.087	N2	C8	C4	110.141
N2	C8	H19	108.125	N2	C8	H20	108.087
C3	N1	C4	108.793	C3	N1	C5	108.793
C3	C6	H15	111.399	C3	C6	H16	111.389
C4	N1	C5	108.793	C4	C8	H19	111.400
C4	C8	H20	111.389	C5	C6	H15	101.723
C5	C6	H16	150.695	C6	N2	C7	108.793
C6	N2	C8	108.793	C6	C3	H9	111.399
C6	C3	H10	111.389	C7	N2	C8	108.793
C7	C5	H13	111.400	C7	C5	H14	111.389
C8	C4	H11	111.399	C8	C4	H12	111.389
H9	C3	H10	107.565	H11	C4	H12	107.565
H13	C5	H14	107.565	H15	C6	H16	107.565
H17	C7	H18	107.565	H19	C8	H20	107.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.103
2	N	-0.103
3	C	-0.189
4	C	-0.189
5	C	-0.189
6	C	-0.189
7	C	-0.189
8	C	-0.189
9	H	0.112
10	H	0.112
11	H	0.112
12	H	0.112
13	H	0.112
14	H	0.112
15	H	0.112
16	H	0.112
17	H	0.112
18	H	0.112
19	H	0.112
20	H	0.112

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	-46.911	0.000	0.000
y	0.000	-46.911	0.000
z	0.000	0.000	-57.026

Traceless
	x	y	z
x	5.057	0.000	0.000
y	0.000	5.057	0.000
z	0.000	0.000	-10.114

Polar
3z²-r²	-20.229
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	11.095	0.000	0.000
y	0.000	11.095	0.000
z	0.000	0.000	9.691

<r²> (average value of r²) Å²

<r²>	213.740
(<r²>)^1/2	14.620

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B2PLYP/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)