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

	hartrees
Energy at 0K	-188.880413
Energy at 298.15K	-188.887875
HF Energy	-188.122346
Nuclear repulsion energy	122.729494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3209	3053	0.20
2	A₁	3063	2914	11.49
3	A₁	1555	1480	4.98
4	A₁	1484	1412	0.50
5	A₁	1410	1342	18.12
6	A₁	1100	1047	4.25
7	A₁	902	858	0.23
8	A₁	385	366	0.71
9	A₂	3149	2997	0.00
10	A₂	1499	1427	0.00
11	A₂	1089	1036	0.00
12	A₂	467	445	0.00
13	A₂	70	67	0.00
14	B₁	3142	2990	22.02
15	B₁	1527	1453	24.86
16	B₁	950	904	5.29
17	B₁	237	226	0.32
18	B₂	3208	3052	23.64
19	B₂	3065	2917	1.06
20	B₂	1476	1404	14.53
21	B₂	1393	1326	0.66
22	B₂	1182	1124	9.27
23	B₂	991	942	7.89
24	B₂	619	589	0.28

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.623	-0.797
N2	0.000	-0.623	-0.797
C3	0.000	1.300	0.511
C4	0.000	-1.300	0.511
H5	0.000	2.366	0.323
H6	0.000	-2.366	0.323
H7	-0.881	1.024	1.094
H8	0.881	1.024	1.094
H9	0.881	-1.024	1.094
H10	-0.881	-1.024	1.094

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2458	1.4732	2.3260	2.0718	3.1917	2.1240	2.1240	2.6574	2.6574
N2	1.2458		2.3260	1.4732	3.1917	2.0718	2.6574	2.6574	2.1240	2.1240
C3	1.4732	2.3260		2.6005	1.0819	3.6707	1.0919	1.0919	2.5526	2.5526
C4	2.3260	1.4732	2.6005		3.6707	1.0819	2.5526	2.5526	1.0919	1.0919
H5	2.0718	3.1917	1.0819	3.6707		4.7313	1.7808	1.7808	3.5856	3.5856
H6	3.1917	2.0718	3.6707	1.0819	4.7313		3.5856	3.5856	1.7808	1.7808
H7	2.1240	2.6574	1.0919	2.5526	1.7808	3.5856		1.7623	2.7012	2.0471
H8	2.1240	2.6574	1.0919	2.5526	1.7808	3.5856	1.7623		2.0471	2.7012
H9	2.6574	2.1240	2.5526	1.0919	3.5856	1.7808	2.7012	2.0471		1.7623
H10	2.6574	2.1240	2.5526	1.0919	3.5856	1.7808	2.0471	2.7012	1.7623

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

using model chemistry: MP2/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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	117.372	N1	C3	H5	107.365
N1	C3	H7	110.924	N1	C3	H8	110.924
N2	N1	C3	117.372	N2	C4	H6	107.365
N2	C4	H9	110.924	N2	C4	H10	110.924
H5	C3	H7	110.013	H5	C3	H8	110.013
H6	C4	H9	110.013	H6	C4	H10	110.013
H7	C3	H8	107.615	H9	C4	H10	107.615

Atom	x (Å)	y (Å)	z (Å)
N1	-0.014	0.622	-0.790
N2	0.014	-0.622	-0.790
C3	0.014	1.318	0.506
C4	-0.014	-1.318	0.506
H5	0.070	2.382	0.308
H6	-0.070	-2.382	0.308
H7	-0.899	1.105	1.066
H8	0.866	1.013	1.116
H9	0.899	-1.105	1.066
H10	-0.866	-1.013	1.116

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2452	1.4710	2.3333	2.0753	3.1990	2.1118	2.1342	2.6946	2.6512
N2	1.2452		2.3333	1.4710	3.1990	2.0753	2.6946	2.6512	2.1118	2.1342
C3	1.4710	2.3333		2.6360	1.0837	3.7060	1.0911	1.0912	2.6400	2.5643
C4	2.3333	1.4710	2.6360		3.7060	1.0837	2.6400	2.5643	1.0911	1.0912
H5	2.0753	3.1990	1.0837	3.7060		4.7657	1.7726	1.7777	3.6636	3.6124
H6	3.1990	2.0753	3.7060	1.0837	4.7657		3.6636	3.6124	1.7726	1.7777
H7	2.1118	2.6946	1.0911	2.6400	1.7726	3.6636		1.7676	2.8494	2.1188
H8	2.1342	2.6512	1.0912	2.5643	1.7777	3.6124	1.7676		2.1188	2.6644
H9	2.6946	2.1118	2.6400	1.0911	3.6636	1.7726	2.8494	2.1188		1.7676
H10	2.6512	2.1342	2.5643	1.0912	3.6124	1.7777	2.1188	2.6644	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	118.182	N1	C3	H5	107.692
N1	C3	H7	110.140	N1	C3	H8	111.962
N2	N1	C3	118.182	N2	C4	H6	107.692
N2	C4	H9	110.140	N2	C4	H10	111.962
H5	C3	H7	109.181	H5	C3	H8	109.651
H6	C4	H9	109.181	H6	C4	H10	109.651
H7	C3	H8	108.187	H9	C4	H10	108.187

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

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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