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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-189.213311
Energy at 298.15K	-189.220583
HF Energy	-189.213311
Nuclear repulsion energy	121.863722

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	3049	0.74
2	A₁	2955	2916	18.81
3	A₁	1587	1567	15.47
4	A₁	1441	1423	0.05
5	A₁	1358	1340	21.28
6	A₁	1066	1053	4.58
7	A₁	818	807	0.28
8	A₁	353	348	1.29
9	A₂	3024	2985	0.00
10	A₂	1450	1431	0.00
11	A₂	1060	1046	0.00
12	A₂	468	462	0.00
13	A₂	80	79	0.00
14	B₁	3016	2977	35.07
15	B₁	1472	1453	22.11
16	B₁	907	895	3.85
17	B₁	170	167	0.15
18	B₂	3088	3048	36.23
19	B₂	2955	2916	3.33
20	B₂	1432	1413	10.80
21	B₂	1346	1329	1.27
22	B₂	1147	1132	14.63
23	B₂	888	877	20.64
24	B₂	612	604	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17890.9 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 17658.3 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 B97D3/6-311+G(3df,2p)

A	B	C
0.54407	0.22263	0.16799

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

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	0.502
C4	0.000	-1.366	0.502
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		1.2401	1.4854	2.3651	2.0913	3.2248	2.1418	2.1418	2.7161	2.7161
N2	1.2401		2.3651	1.4854	3.2248	2.0913	2.7161	2.7161	2.1418	2.1418
C3	1.4854	2.3651		2.7317	1.0898	3.8030	1.0974	1.0974	2.7111	2.7111
C4	2.3651	1.4854	2.7317		3.8030	1.0898	2.7111	2.7111	1.0974	1.0974
H5	2.0913	3.2248	1.0898	3.8030		4.8595	1.7854	1.7854	3.7577	3.7577
H6	3.2248	2.0913	3.8030	1.0898	4.8595		3.7577	3.7577	1.7854	1.7854
H7	2.1418	2.7161	1.0974	2.7111	1.7854	3.7577		1.7763	2.8665	2.2498
H8	2.1418	2.7161	1.0974	2.7111	1.7854	3.7577	1.7763		2.2498	2.8665
H9	2.7161	2.1418	2.7111	1.0974	3.7577	1.7854	2.8665	2.2498		1.7763
H10	2.7161	2.1418	2.7111	1.0974	3.7577	1.7854	2.2498	2.8665	1.7763

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	120.274	N1	C3	H5	107.570
N1	C3	H7	111.250	N1	C3	H8	111.250
N2	N1	C3	120.274	N2	C4	H6	107.570
N2	C4	H9	111.250	N2	C4	H10	111.250
H5	C3	H7	109.759	H5	C3	H8	109.759
H6	C4	H9	109.759	H6	C4	H10	109.759
H7	C3	H8	107.257	H9	C4	H10	107.257

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	N	-0.347
2	N	-0.347
3	C	-0.034
4	C	-0.034
5	H	0.114
6	H	0.114
7	H	0.134
8	H	0.134
9	H	0.134
10	H	0.134

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	3.126	3.126
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.810	0.000	0.000
y	0.000	-23.836	0.000
z	0.000	0.000	-29.375

Traceless
	x	y	z
x	1.796	0.000	0.000
y	0.000	3.256	0.000
z	0.000	0.000	-5.052

Polar
3z²-r²	-10.104
x²-y²	-0.974
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	5.223	0.000	0.000
y	0.000	8.684	0.000
z	0.000	0.000	6.679

<r²> (average value of r²) Å²

<r²>	80.614
(<r²>)^1/2	8.979

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-189.213311
Energy at 298.15K	-189.220581
HF Energy	-189.213311
Nuclear repulsion energy	121.854061

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3049	0.74
2	A	3024	2985	0.00
3	A	2955	2917	18.76
4	A	1588	1567	15.54
5	A	1450	1431	0.00
6	A	1441	1423	0.04
7	A	1357	1340	21.29
8	A	1066	1052	4.57
9	A	1059	1046	0.00
10	A	817	806	0.29
11	A	468	462	0.00
12	A	353	348	1.29
13	A	80	78	0.00
14	B	3088	3048	36.12
15	B	3017	2978	35.03
16	B	2955	2917	3.33
17	B	1472	1453	22.11
18	B	1432	1413	10.83
19	B	1346	1328	1.26
20	B	1147	1132	14.67
21	B	907	895	3.86
22	B	887	876	20.72
23	B	611	604	0.00
24	B	169	167	0.15

Unscaled Zero Point Vibrational Energy (zpe) 17890.0 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 17657.4 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 B97D3/6-311+G(3df,2p)

A	B	C
0.54383	0.22261	0.16796

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

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	0.502
C4	0.000	-1.366	0.502
H5	-0.001	2.430	0.265
H6	0.001	-2.430	0.265
H7	-0.888	1.124	1.100
H8	0.888	1.125	1.100
H9	0.888	-1.124	1.100
H10	-0.888	-1.125	1.100

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2399	1.4858	2.3654	2.0914	3.2248	2.1420	2.1419	2.7160	2.7163
N2	1.2399		2.3654	1.4858	3.2248	2.0914	2.7160	2.7163	2.1420	2.1419
C3	1.4858	2.3654		2.7320	1.0898	3.8031	1.0974	1.0974	2.7106	2.7115
C4	2.3654	1.4858	2.7320		3.8031	1.0898	2.7106	2.7115	1.0974	1.0974
H5	2.0914	3.2248	1.0898	3.8031		4.8595	1.7856	1.7856	3.7574	3.7579
H6	3.2248	2.0914	3.8031	1.0898	4.8595		3.7574	3.7579	1.7856	1.7856
H7	2.1420	2.7160	1.0974	2.7106	1.7856	3.7574		1.7763	2.8652	2.2495
H8	2.1419	2.7163	1.0974	2.7115	1.7856	3.7579	1.7763		2.2495	2.8674
H9	2.7160	2.1420	2.7106	1.0974	3.7574	1.7856	2.8652	2.2495		1.7763
H10	2.7163	2.1419	2.7115	1.0974	3.7579	1.7856	2.2495	2.8674	1.7763

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	121.176	N1	C3	H5	107.883
N1	C3	H7	110.398	N1	C3	H8	112.386
N2	N1	C3	121.176	N2	C4	H6	107.883
N2	C4	H9	110.398	N2	C4	H10	112.386
H5	C3	H7	108.842	H5	C3	H8	109.361
H6	C4	H9	108.842	H6	C4	H10	109.361
H7	C3	H8	107.919	H9	C4	H10	107.919

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	N	-0.347
2	N	-0.347
3	C	-0.034
4	C	-0.034
5	H	0.114
6	H	0.114
7	H	0.134
8	H	0.134
9	H	0.134
10	H	0.134

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	3.125	3.125
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.809	0.000	0.000
y	0.000	-23.837	0.000
z	0.000	0.000	-29.375

Traceless
	x	y	z
x	1.797	0.000	0.000
y	0.000	3.255	0.000
z	0.000	0.000	-5.052

Polar
3z²-r²	-10.103
x²-y²	-0.972
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	5.222	0.000	0.000
y	0.000	8.685	0.000
z	0.000	0.000	6.680

<r²> (average value of r²) Å²

<r²>	80.624
(<r²>)^1/2	8.979

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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