CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-189.218668
Energy at 298.15K	-189.225942
HF Energy	-189.218668
Nuclear repulsion energy	121.839102

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	3045	0.79
2	A₁	2960	2915	18.41
3	A₁	1585	1561	14.74
4	A₁	1440	1418	0.05
5	A₁	1355	1334	20.40
6	A₁	1065	1049	4.46
7	A₁	812	800	0.30
8	A₁	353	347	1.27
9	A₂	3029	2983	0.00
10	A₂	1449	1427	0.00
11	A₂	1058	1042	0.00
12	A₂	470	462	0.00
13	A₂	78	77	0.00
14	B₁	3021	2975	34.66
15	B₁	1471	1449	20.95
16	B₁	905	891	3.69
17	B₁	171	169	0.15
18	B₂	3092	3044	35.06
19	B₂	2960	2915	3.13
20	B₂	1430	1409	10.51
21	B₂	1344	1323	1.13
22	B₂	1146	1129	15.12
23	B₂	882	869	21.07
24	B₂	611	602	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17890.0 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 17616.3 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 B97D3/aug-cc-pVTZ

A	B	C
0.54340	0.22259	0.16791

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.620	-0.783
N2	0.000	-0.620	-0.783
C3	0.000	1.366	0.503
C4	0.000	-1.366	0.503
H5	0.000	2.430	0.265
H6	0.000	-2.430	0.265
H7	-0.888	1.125	1.100
H8	0.888	1.125	1.100
H9	0.888	-1.125	1.100
H10	-0.888	-1.125	1.100

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2393	1.4867	2.3657	2.0918	3.2247	2.1426	2.1426	2.7165	2.7165
N2	1.2393		2.3657	1.4867	3.2247	2.0918	2.7165	2.7165	2.1426	2.1426
C3	1.4867	2.3657		2.7324	1.0899	3.8035	1.0973	1.0973	2.7115	2.7115
C4	2.3657	1.4867	2.7324		3.8035	1.0899	2.7115	2.7115	1.0973	1.0973
H5	2.0918	3.2247	1.0899	3.8035		4.8598	1.7857	1.7857	3.7582	3.7582
H6	3.2247	2.0918	3.8035	1.0899	4.8598		3.7582	3.7582	1.7857	1.7857
H7	2.1426	2.7165	1.0973	2.7115	1.7857	3.7582		1.7764	2.8669	2.2502
H8	2.1426	2.7165	1.0973	2.7115	1.7857	3.7582	1.7764		2.2502	2.8669
H9	2.7165	2.1426	2.7115	1.0973	3.7582	1.7857	2.8669	2.2502		1.7764
H10	2.7165	2.1426	2.7115	1.0973	3.7582	1.7857	2.2502	2.8669	1.7764

picture of (Z)-1,2-Dimethyldiazene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	120.143	N1	C3	H5	107.560
N1	C3	H7	111.134	N1	C3	H8	111.134
N2	N1	C3	120.143	N2	C4	H6	107.560
N2	C4	H9	111.134	N2	C4	H10	111.134
H5	C3	H7	109.457	H5	C3	H8	109.457
H6	C4	H9	109.457	H6	C4	H10	109.457
H7	C3	H8	108.084	H9	C4	H10	108.084

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.204
2	N	-0.204
3	C	-0.302
4	C	-0.302
5	H	0.124
6	H	0.124
7	H	0.191
8	H	0.191
9	H	0.191
10	H	0.191

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	3.098	3.098
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.771	0.000	0.000
y	0.000	-23.883	0.000
z	0.000	0.000	-29.378

Traceless
	x	y	z
x	1.860	0.000	0.000
y	0.000	3.191	0.000
z	0.000	0.000	-5.050

Polar
3z²-r²	-10.101
x²-y²	-0.887
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	5.346	0.000	0.000
y	0.000	8.771	0.000
z	0.000	0.000	6.807

<r²> (average value of r²) Å²

<r²>	80.645
(<r²>)^1/2	8.980

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-189.218668
Energy at 298.15K	-189.225939
HF Energy	-189.218668
Nuclear repulsion energy	121.827231

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	3046	0.79
2	A	3030	2983	0.00
3	A	2961	2915	18.36
4	A	1585	1561	14.82
5	A	1449	1427	0.00
6	A	1440	1418	0.05
7	A	1355	1334	20.41
8	A	1065	1049	4.45
9	A	1058	1041	0.00
10	A	811	798	0.32
11	A	469	462	0.00
12	A	353	347	1.27
13	A	78	77	0.00
14	B	3092	3045	34.93
15	B	3022	2976	34.62
16	B	2961	2916	3.12
17	B	1471	1449	20.96
18	B	1430	1408	10.54
19	B	1343	1323	1.11
20	B	1146	1128	15.18
21	B	905	891	3.70
22	B	881	868	21.16
23	B	611	601	0.00
24	B	171	169	0.15

Unscaled Zero Point Vibrational Energy (zpe) 17888.9 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 17615.2 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 B97D3/aug-cc-pVTZ

A	B	C
0.54312	0.22256	0.16787

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.620	-0.783
N2	0.000	-0.620	-0.783
C3	0.000	1.366	0.503
C4	0.000	-1.366	0.503
H5	-0.001	2.430	0.265
H6	0.001	-2.430	0.265
H7	-0.888	1.124	1.101
H8	0.889	1.125	1.100
H9	0.888	-1.124	1.101
H10	-0.889	-1.125	1.100

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2391	1.4872	2.3660	2.0919	3.2246	2.1429	2.1428	2.7163	2.7167
N2	1.2391		2.3660	1.4872	3.2246	2.0919	2.7163	2.7167	2.1429	2.1428
C3	1.4872	2.3660		2.7328	1.0898	3.8038	1.0973	1.0973	2.7110	2.7121
C4	2.3660	1.4872	2.7328		3.8038	1.0898	2.7110	2.7121	1.0973	1.0973
H5	2.0919	3.2246	1.0898	3.8038		4.8599	1.7859	1.7859	3.7578	3.7585
H6	3.2246	2.0919	3.8038	1.0898	4.8599		3.7578	3.7585	1.7859	1.7859
H7	2.1429	2.7163	1.0973	2.7110	1.7859	3.7578		1.7764	2.8653	2.2499
H8	2.1428	2.7167	1.0973	2.7121	1.7859	3.7585	1.7764		2.2499	2.8680
H9	2.7163	2.1429	2.7110	1.0973	3.7578	1.7859	2.8653	2.2499		1.7764
H10	2.7167	2.1428	2.7121	1.0973	3.7585	1.7859	2.2499	2.8680	1.7764

picture of (Z)-1,2-Dimethyldiazene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	120.143	N1	C3	H5	107.535
N1	C3	H7	111.120	N1	C3	H8	111.111
N2	N1	C3	120.143	N2	C4	H6	107.535
N2	C4	H9	111.120	N2	C4	H10	111.111
H5	C3	H7	109.489	H5	C3	H8	109.483
H6	C4	H9	109.489	H6	C4	H10	109.483
H7	C3	H8	108.088	H9	C4	H10	108.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.204
2	N	-0.204
3	C	-0.303
4	C	-0.303
5	H	0.124
6	H	0.124
7	H	0.191
8	H	0.191
9	H	0.191
10	H	0.191

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	3.097	3.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.771	0.000	0.000
y	0.000	-23.885	0.000
z	0.000	0.000	-29.378

Traceless
	x	y	z
x	1.860	0.000	0.000
y	0.000	3.190	0.000
z	0.000	0.000	-5.050

Polar
3z²-r²	-10.100
x²-y²	-0.886
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	5.346	0.000	0.000
y	0.000	8.773	0.000
z	0.000	0.000	6.808

<r²> (average value of r²) Å²

<r²>	80.657
(<r²>)^1/2	8.981

All results from a given calculation for CH₃NNCH₃ ((Z)-1,2-Dimethyldiazene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	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 CH3NNCH3 ((Z)-1,2-Dimethyldiazene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for CH₃NNCH₃ ((Z)-1,2-Dimethyldiazene)