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 wB97X-D/TZVP

	hartrees
Energy at 0K	-189.256555
Energy at 298.15K
HF Energy	-189.256555
Nuclear repulsion energy	122.825574

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3035	0.62
2	A₁	3036	2899	15.51
3	A₁	1703	1627	16.29
4	A₁	1485	1418	1.83
5	A₁	1418	1354	18.42
6	A₁	1113	1063	5.66
7	A₁	897	857	0.21
8	A₁	394	376	0.55
9	A₂	3109	2970	0.00
10	A₂	1484	1417	0.00
11	A₂	1085	1036	0.00
12	A₂	487	465	0.00
13	A₂	101i	97i	0.00
14	B₁	3104	2964	33.71
15	B₁	1513	1445	30.89
16	B₁	955	912	3.94
17	B₁	199	190	0.21
18	B₂	3176	3033	28.61
19	B₂	3035	2899	2.22
20	B₂	1468	1402	15.51
21	B₂	1397	1334	3.54
22	B₂	1186	1133	11.62
23	B₂	976	932	12.36
24	B₂	642	613	0.17

Unscaled Zero Point Vibrational Energy (zpe) 18468.7 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 17637.6 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 wB97X-D/TZVP

A	B	C
0.55075	0.22724	0.17120

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.615	-0.784
N2	0.000	-0.615	-0.784
C3	0.000	1.334	0.502
C4	0.000	-1.334	0.502
H5	0.000	2.395	0.278
H6	0.000	-2.395	0.278
H7	-0.883	1.084	1.099
H8	0.883	1.084	1.099
H9	0.883	-1.084	1.099
H10	-0.883	-1.084	1.099

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2303	1.4727	2.3347	2.0725	3.1921	2.1312	2.1312	2.6848	2.6848
N2	1.2303		2.3347	1.4727	3.1921	2.0725	2.6848	2.6848	2.1312	2.1312
C3	1.4727	2.3347		2.6677	1.0849	3.7359	1.0949	1.0949	2.6419	2.6419
C4	2.3347	1.4727	2.6677		3.7359	1.0849	2.6419	2.6419	1.0949	1.0949
H5	2.0725	3.1921	1.0849	3.7359		4.7907	1.7818	1.7818	3.6819	3.6819
H6	3.1921	2.0725	3.7359	1.0849	4.7907		3.6819	3.6819	1.7818	1.7818
H7	2.1312	2.6848	1.0949	2.6419	1.7818	3.6819		1.7662	2.7956	2.1670
H8	2.1312	2.6848	1.0949	2.6419	1.7818	3.6819	1.7662		2.1670	2.7956
H9	2.6848	2.1312	2.6419	1.0949	3.6819	1.7818	2.7956	2.1670		1.7662
H10	2.6848	2.1312	2.6419	1.0949	3.6819	1.7818	2.1670	2.7956	1.7662

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	119.212	N1	C3	H5	107.290
N1	C3	H7	111.358	N1	C3	H8	111.358
N2	N1	C3	119.212	N2	C4	H6	107.290
N2	C4	H9	111.358	N2	C4	H10	111.358
H5	C3	H7	109.654	H5	C3	H8	109.654
H6	C4	H9	109.654	H6	C4	H10	109.654
H7	C3	H8	107.526	H9	C4	H10	107.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.061
2	N	-0.061
3	C	-0.377
4	C	-0.377
5	H	0.161
6	H	0.161
7	H	0.138
8	H	0.138
9	H	0.138
10	H	0.138

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	3.455	3.455
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.455	0.000	0.000
y	0.000	-23.517	0.000
z	0.000	0.000	-29.401

Traceless
	x	y	z
x	2.004	0.000	0.000
y	0.000	3.411	0.000
z	0.000	0.000	-5.415

Polar
3z²-r²	-10.830
x²-y²	-0.938
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	4.588	0.000	0.000
y	0.000	7.501	0.000
z	0.000	0.000	5.406

<r²> (average value of r²) Å²

<r²>	79.354
(<r²>)^1/2	8.908

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-189.256617
Energy at 298.15K	-189.264293
HF Energy	-189.256617
Nuclear repulsion energy	122.777071

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3038	0.78
2	A	3116	2976	1.37
3	A	3041	2905	15.11
4	A	1704	1628	16.30
5	A	1512	1444	0.47
6	A	1482	1415	0.62
7	A	1429	1365	18.09
8	A	1121	1071	5.48
9	A	1103	1053	0.05
10	A	896	855	0.28
11	A	490	468	0.00
12	A	399	381	0.48
13	A	166	159	0.12
14	B	3180	3036	28.22
15	B	3109	2969	32.15
16	B	3041	2904	2.15
17	B	1523	1454	29.35
18	B	1476	1409	16.23
19	B	1410	1347	2.64
20	B	1192	1139	11.82
21	B	986	941	8.00
22	B	959	916	9.13
23	B	646	617	0.16
24	B	227	217	0.49

Unscaled Zero Point Vibrational Energy (zpe) 18694.5 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 17853.2 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 wB97X-D/TZVP

A	B	C
0.55149	0.22657	0.17089

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.009	0.615	-0.776
N2	0.009	-0.615	-0.776
C3	0.009	1.351	0.497
C4	-0.009	-1.351	0.497
H5	0.084	2.410	0.264
H6	-0.084	-2.410	0.264
H7	-0.918	1.178	1.052
H8	0.847	1.061	1.136
H9	0.918	-1.178	1.052
H10	-0.847	-1.061	1.136

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2308	1.4706	2.3428	2.0765	3.2002	2.1177	2.1424	2.7231	2.6780
N2	1.2308		2.3428	1.4706	3.2002	2.0765	2.7231	2.6780	2.1177	2.1424
C3	1.4706	2.3428		2.7030	1.0866	3.7700	1.0942	1.0942	2.7445	2.6386
C4	2.3428	1.4706	2.7030		3.7700	1.0866	2.7445	2.6386	1.0942	1.0942
H5	2.0765	3.2002	1.0866	3.7700		4.8232	1.7732	1.7788	3.7668	3.6984
H6	3.2002	2.0765	3.7700	1.0866	4.8232		3.7668	3.6984	1.7732	1.7788
H7	2.1177	2.7231	1.0942	2.7445	1.7732	3.7668		1.7715	2.9867	2.2414
H8	2.1424	2.6780	1.0942	2.6386	1.7788	3.6984	1.7715		2.2414	2.7157
H9	2.7231	2.1177	2.7445	1.0942	3.7668	1.7732	2.9867	2.2414		1.7715
H10	2.6780	2.1424	2.6386	1.0942	3.6984	1.7788	2.2414	2.7157	1.7715

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	120.025	N1	C3	H5	107.646
N1	C3	H7	110.460	N1	C3	H8	112.471
N2	N1	C3	120.025	N2	C4	H6	107.646
N2	C4	H9	110.460	N2	C4	H10	112.471
H5	C3	H7	108.800	H5	C3	H8	109.308
H6	C4	H9	108.800	H6	C4	H10	109.308
H7	C3	H8	108.097	H9	C4	H10	108.097

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.059
2	N	-0.059
3	C	-0.386
4	C	-0.386
5	H	0.159
6	H	0.159
7	H	0.157
8	H	0.128
9	H	0.157
10	H	0.128

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	3.446	3.446
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.433	-0.081	0.000
y	-0.081	-23.475	0.000
z	0.000	0.000	-29.397

Traceless
	x	y	z
x	2.004	-0.081	0.000
y	-0.081	3.440	0.000
z	0.000	0.000	-5.444

Polar
3z²-r²	-10.887
x²-y²	-0.958
xy	-0.081
xz	0.000
yz	0.000

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

	x	y	z
x	4.589	-0.034	0.000
y	-0.034	7.550	0.000
z	0.000	0.000	5.415

<r²> (average value of r²) Å²

<r²>	79.467
(<r²>)^1/2	8.914

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

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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