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 HF/Def2TZVPP

	hartrees
Energy at 0K	-188.126209
Energy at 298.15K
HF Energy	-188.126209
Nuclear repulsion energy	123.840561

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	2970	2.21
2	A₁	3170	2873	25.66
3	A₁	1915	1735	7.71
4	A₁	1604	1454	0.02
5	A₁	1548	1403	7.84
6	A₁	1209	1096	2.32
7	A₁	974	883	4.87
8	A₁	391	354	0.56
9	A₂	3225	2923	0.00
10	A₂	1614	1463	0.00
11	A₂	1211	1097	0.00
12	A₂	520	471	0.00
13	A₂	10i	9i	0.00
14	B₁	3229	2927	51.92
15	B₁	1636	1483	21.22
16	B₁	1063	963	7.20
17	B₁	209	189	0.82
18	B₂	3275	2968	54.71
19	B₂	3163	2867	6.89
20	B₂	1590	1441	8.91
21	B₂	1528	1385	9.99
22	B₂	1293	1172	32.83
23	B₂	1088	987	1.92
24	B₂	682	618	1.95

Unscaled Zero Point Vibrational Energy (zpe) 19700.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 17856.9 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 HF/Def2TZVPP

A	B	C
0.56695	0.22778	0.17291

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.604	-0.767
N2	0.000	-0.604	-0.767
C3	0.000	1.343	0.493
C4	0.000	-1.343	0.493
H5	0.000	2.389	0.242
H6	0.000	-2.389	0.242
H7	-0.878	1.116	1.085
H8	0.878	1.116	1.085
H9	0.878	-1.116	1.085
H10	-0.878	-1.116	1.085

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2070	1.4609	2.3188	2.0506	3.1579	2.1129	2.1129	2.6754	2.6754
N2	1.2070		2.3188	1.4609	3.1579	2.0506	2.6754	2.6754	2.1129	2.1129
C3	1.4609	2.3188		2.6865	1.0755	3.7407	1.0836	1.0836	2.6774	2.6774
C4	2.3188	1.4609	2.6865		3.7407	1.0755	2.6774	2.6774	1.0836	1.0836
H5	2.0506	3.1579	1.0755	3.7407		4.7780	1.7619	1.7619	3.7102	3.7102
H6	3.1579	2.0506	3.7407	1.0755	4.7780		3.7102	3.7102	1.7619	1.7619
H7	2.1129	2.6754	1.0836	2.6774	1.7619	3.7102		1.7567	2.8399	2.2314
H8	2.1129	2.6754	1.0836	2.6774	1.7619	3.7102	1.7567		2.2314	2.8399
H9	2.6754	2.1129	2.6774	1.0836	3.7102	1.7619	2.8399	2.2314		1.7567
H10	2.6754	2.1129	2.6774	1.0836	3.7102	1.7619	2.2314	2.8399	1.7567

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	120.421	N1	C3	H5	106.912
N1	C3	H7	111.415	N1	C3	H8	111.415
N2	N1	C3	120.421	N2	C4	H6	106.912
N2	C4	H9	111.415	N2	C4	H10	111.415
H5	C3	H7	109.383	H5	C3	H8	109.383
H6	C4	H9	109.383	H6	C4	H10	109.383
H7	C3	H8	108.303	H9	C4	H10	108.303

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.148
2	N	-0.148
3	C	-0.099
4	C	-0.099
5	H	0.095
6	H	0.095
7	H	0.076
8	H	0.076
9	H	0.076
10	H	0.076

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	3.293	3.293
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.607	0.000	0.000
y	0.000	-23.475	0.000
z	0.000	0.000	-29.263

Traceless
	x	y	z
x	1.763	0.000	0.000
y	0.000	3.459	0.000
z	0.000	0.000	-5.222

Polar
3z²-r²	-10.444
x²-y²	-1.131
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	4.519	0.000	0.000
y	0.000	7.423	0.000
z	0.000	0.000	5.214

<r²> (average value of r²) Å²

<r²>	78.790
(<r²>)^1/2	8.876

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-188.126209
Energy at 298.15K	-188.133729
HF Energy	-188.126209
Nuclear repulsion energy	123.845767

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	2970	2.24
2	A	3226	2924	0.11
3	A	3170	2873	25.59
4	A	1915	1735	7.71
5	A	1615	1464	0.00
6	A	1604	1454	0.02
7	A	1548	1403	7.83
8	A	1211	1097	0.00
9	A	1209	1096	2.31
10	A	974	883	4.88
11	A	520	471	0.00
12	A	391	355	0.56
13	A	21	19	0.00
14	B	3275	2968	54.63
15	B	3230	2927	51.85
16	B	3163	2867	6.92
17	B	1636	1483	21.27
18	B	1590	1441	8.90
19	B	1528	1385	9.96
20	B	1293	1172	32.78
21	B	1089	987	2.00
22	B	1063	963	7.13
23	B	682	618	1.95
24	B	208	189	0.82

Unscaled Zero Point Vibrational Energy (zpe) 19717.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 17871.6 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 HF/Def2TZVPP

A	B	C
0.56691	0.22783	0.17293

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.012	0.604	-0.759
N2	0.012	-0.604	-0.759
C3	0.012	1.363	0.488
C4	-0.012	-1.363	0.488
H5	0.067	2.407	0.227
H6	-0.067	-2.407	0.227
H7	-0.896	1.193	1.054
H8	0.861	1.108	1.109
H9	0.896	-1.193	1.054
H10	-0.861	-1.108	1.109

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2087	1.4599	2.3290	2.0561	3.1687	2.1009	2.1237	2.7093	2.6733
N2	1.2087		2.3290	1.4599	3.1687	2.0561	2.7093	2.6733	2.1009	2.1237
C3	1.4599	2.3290		2.7257	1.0774	3.7793	1.0834	1.0826	2.7625	2.6938
C4	2.3290	1.4599	2.7257		3.7793	1.0774	2.7625	2.6938	1.0834	1.0826
H5	2.0561	3.1687	1.0774	3.7793		4.8152	1.7562	1.7595	3.7850	3.7412
H6	3.1687	2.0561	3.7793	1.0774	4.8152		3.7850	3.7412	1.7562	1.7595
H7	2.1009	2.7093	1.0834	2.7625	1.7562	3.7850		1.7599	2.9832	2.3020
H8	2.1237	2.6733	1.0826	2.6938	1.7595	3.7412	1.7599		2.3020	2.8073
H9	2.7093	2.1009	2.7625	1.0834	3.7850	1.7562	2.9832	2.3020		1.7599
H10	2.6733	2.1237	2.6938	1.0826	3.7412	1.7595	2.3020	2.8073	1.7599

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	121.276	N1	C3	H5	107.297
N1	C3	H7	110.515	N1	C3	H8	112.443
N2	N1	C3	121.276	N2	C4	H6	107.297
N2	C4	H9	110.515	N2	C4	H10	112.443
H5	C3	H7	108.730	H5	C3	H8	109.094
H6	C4	H9	108.730	H6	C4	H10	109.094
H7	C3	H8	108.686	H9	C4	H10	108.686

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.148
2	N	-0.148
3	C	-0.099
4	C	-0.099
5	H	0.095
6	H	0.095
7	H	0.077
8	H	0.074
9	H	0.077
10	H	0.074

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	3.293	3.293
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.606	-0.009	0.000
y	-0.009	-23.475	0.000
z	0.000	0.000	-29.264

Traceless
	x	y	z
x	1.763	-0.009	0.000
y	-0.009	3.460	0.000
z	0.000	0.000	-5.223

Polar
3z²-r²	-10.447
x²-y²	-1.131
xy	-0.009
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.519	-0.006	0.000
y	-0.006	7.424	0.000
z	0.000	0.000	5.214

<r²> (average value of r²) Å²

<r²>	78.782
(<r²>)^1/2	8.876

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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