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 BLYP/6-31G*

	hartrees
Energy at 0K	-189.181875
Energy at 298.15K	-189.189050
HF Energy	-189.181875
Nuclear repulsion energy	120.428741

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	3056	2.14
2	A₁	2951	2927	16.24
3	A₁	1558	1546	13.48
4	A₁	1457	1445	0.43
5	A₁	1371	1360	18.36
6	A₁	1066	1058	5.07
7	A₁	796	790	0.16
8	A₁	351	348	0.76
9	A₂	3014	2990	0.00
10	A₂	1469	1457	0.00
11	A₂	1057	1049	0.00
12	A₂	459	455	0.00
13	A₂	63	62	0.00
14	B₁	3009	2985	41.72
15	B₁	1493	1481	16.60
16	B₁	909	902	0.78
17	B₁	168	167	0.00
18	B₂	3080	3055	41.07
19	B₂	2950	2926	1.39
20	B₂	1450	1438	7.34
21	B₂	1359	1348	3.22
22	B₂	1146	1137	14.19
23	B₂	863	856	23.89
24	B₂	598	593	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17858.2 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 17713.6 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 BLYP/6-31G*

A	B	C
0.53089	0.21732	0.16388

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.629	-0.782
N2	0.000	-0.629	-0.782
C3	0.000	1.405	0.500
C4	0.000	-1.405	0.500
H5	0.000	2.472	0.242
H6	0.000	-2.472	0.242
H7	-0.890	1.176	1.116
H8	0.890	1.176	1.116
H9	0.890	-1.176	1.116
H10	-0.890	-1.176	1.116

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2572	1.4993	2.4045	2.1084	3.2649	2.1669	2.1669	2.7665	2.7665
N2	1.2572		2.4045	1.4993	3.2649	2.1084	2.7665	2.7665	2.1669	2.1669
C3	1.4993	2.4045		2.8107	1.0970	3.8854	1.1065	1.1065	2.7995	2.7995
C4	2.4045	1.4993	2.8107		3.8854	1.0970	2.7995	2.7995	1.1065	1.1065
H5	2.1084	3.2649	1.0970	3.8854		4.9430	1.7982	1.7982	3.8553	3.8553
H6	3.2649	2.1084	3.8854	1.0970	4.9430		3.8553	3.8553	1.7982	1.7982
H7	2.1669	2.7665	1.1065	2.7995	1.7982	3.8553		1.7809	2.9508	2.3528
H8	2.1669	2.7665	1.1065	2.7995	1.7982	3.8553	1.7809		2.3528	2.9508
H9	2.7665	2.1669	2.7995	1.1065	3.8553	1.7982	2.9508	2.3528		1.7809
H10	2.7665	2.1669	2.7995	1.1065	3.8553	1.7982	2.3528	2.9508	1.7809

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	121.203	N1	C3	H5	107.589
N1	C3	H7	111.634	N1	C3	H8	111.634
N2	N1	C3	121.203	N2	C4	H6	107.589
N2	C4	H9	111.634	N2	C4	H10	111.634
H5	C3	H7	109.394	H5	C3	H8	109.394
H6	C4	H9	109.394	H6	C4	H10	109.394
H7	C3	H8	107.175	H9	C4	H10	107.175

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.144
2	N	-0.144
3	C	-0.320
4	C	-0.320
5	H	0.161
6	H	0.161
7	H	0.152
8	H	0.152
9	H	0.152
10	H	0.152

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	3.054	3.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.461	0.000	0.000
y	0.000	-23.517	0.000
z	0.000	0.000	-28.586

Traceless
	x	y	z
x	1.591	0.000	0.000
y	0.000	3.006	0.000
z	0.000	0.000	-4.597

Polar
3z²-r²	-9.193
x²-y²	-0.944
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	4.008	0.000	0.000
y	0.000	7.314	0.000
z	0.000	0.000	4.911

<r²> (average value of r²) Å²

<r²>	81.883
(<r²>)^1/2	9.049

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-189.181876
Energy at 298.15K	-189.189044
HF Energy	-189.181876
Nuclear repulsion energy	120.410379

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3057	2.14
2	A	3015	2991	0.00
3	A	2952	2928	16.14
4	A	1560	1547	13.68
5	A	1469	1457	0.00
6	A	1457	1445	0.40
7	A	1371	1360	18.33
8	A	1066	1057	5.05
9	A	1057	1048	0.00
10	A	794	787	0.17
11	A	458	454	0.00
12	A	351	348	0.77
13	A	61	60	0.00
14	B	3081	3056	40.88
15	B	3010	2986	41.61
16	B	2950	2926	1.38
17	B	1493	1481	16.59
18	B	1449	1438	7.41
19	B	1358	1347	3.18
20	B	1146	1137	14.28
21	B	909	902	0.79
22	B	860	853	24.09
23	B	597	593	0.00
24	B	168	167	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17856.3 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 17711.6 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 BLYP/6-31G*

A	B	C
0.53041	0.21728	0.16381

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.011	0.628	-0.773
N2	0.011	-0.628	-0.773
C3	0.011	1.423	0.494
C4	-0.011	-1.423	0.494
H5	0.067	2.486	0.225
H6	-0.067	-2.486	0.225
H7	-0.913	1.256	1.078
H8	0.870	1.169	1.143
H9	0.913	-1.256	1.078
H10	-0.870	-1.169	1.143

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2570	1.4956	2.4109	2.1106	3.2713	2.1521	2.1769	2.7982	2.7637
N2	1.2570		2.4109	1.4956	3.2713	2.1106	2.7982	2.7637	2.1521	2.1769
C3	1.4956	2.4109		2.8454	1.0987	3.9191	1.1058	1.1056	2.8859	2.8133
C4	2.4109	1.4956	2.8454		3.9191	1.0987	2.8859	2.8133	1.1058	1.1056
H5	2.1106	3.2713	1.0987	3.9191		4.9747	1.7895	1.7949	3.9303	3.8838
H6	3.2713	2.1106	3.9191	1.0987	4.9747		3.9303	3.8838	1.7895	1.7949
H7	2.1521	2.7982	1.1058	2.8859	1.7895	3.9303		1.7864	3.1055	2.4263
H8	2.1769	2.7637	1.1056	2.8133	1.7949	3.8838	1.7864		2.4263	2.9147
H9	2.7982	2.1521	2.8859	1.1058	3.9303	1.7895	3.1055	2.4263		1.7864
H10	2.7637	2.1769	2.8133	1.1056	3.8838	1.7949	2.4263	2.9147	1.7864

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	122.052	N1	C3	H5	107.910
N1	C3	H7	110.751	N1	C3	H8	112.768
N2	N1	C3	122.052	N2	C4	H6	107.910
N2	C4	H9	110.751	N2	C4	H10	112.768
H5	C3	H7	108.531	H5	C3	H8	109.026
H6	C4	H9	108.531	H6	C4	H10	109.026
H7	C3	H8	107.771	H9	C4	H10	107.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.144
2	N	-0.144
3	C	-0.320
4	C	-0.320
5	H	0.161
6	H	0.161
7	H	0.152
8	H	0.152
9	H	0.152
10	H	0.152

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	3.052	3.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.460	-0.000	0.000
y	-0.000	-23.519	0.000
z	0.000	0.000	-28.586

Traceless
	x	y	z
x	1.593	-0.000	0.000
y	-0.000	3.004	0.000
z	0.000	0.000	-4.597

Polar
3z²-r²	-9.193
x²-y²	-0.941
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	4.008	0.000	0.000
y	0.000	7.315	0.000
z	0.000	0.000	4.912

<r²> (average value of r²) Å²

<r²>	81.904
(<r²>)^1/2	9.050

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

using model chemistry: BLYP/6-31G*

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: BLYP/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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