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/6-311G**

	hartrees
Energy at 0K	-189.241703
Energy at 298.15K
HF Energy	-189.241703
Nuclear repulsion energy	122.659569

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3030	1.29
2	A₁	3027	2895	15.70
3	A₁	1711	1636	14.18
4	A₁	1484	1419	1.33
5	A₁	1412	1350	22.36
6	A₁	1111	1063	4.99
7	A₁	901	862	0.33
8	A₁	393	376	0.71
9	A₂	3101	2966	0.00
10	A₂	1486	1422	0.00
11	A₂	1092	1044	0.00
12	A₂	484	463	0.00
13	A₂	76i	73i	0.00
14	B₁	3096	2961	38.40
15	B₁	1514	1448	28.80
16	B₁	952	910	2.30
17	B₁	206	197	0.20
18	B₂	3167	3029	30.73
19	B₂	3026	2895	2.92
20	B₂	1467	1404	16.42
21	B₂	1392	1332	3.06
22	B₂	1185	1134	14.34
23	B₂	982	940	14.93
24	B₂	641	613	0.54

Unscaled Zero Point Vibrational Energy (zpe) 18460.8 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 17657.7 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/6-311G**

A	B	C
0.54975	0.22654	0.17075

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.616	-0.783
N2	0.000	-0.616	-0.783
C3	0.000	1.339	0.501
C4	0.000	-1.339	0.501
H5	0.000	2.401	0.273
H6	0.000	-2.401	0.273
H7	-0.885	1.090	1.099
H8	0.885	1.090	1.099
H9	0.885	-1.090	1.099
H10	-0.885	-1.090	1.099

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2327	1.4739	2.3397	2.0741	3.1972	2.1331	2.1331	2.6903	2.6903
N2	1.2327		2.3397	1.4739	3.1972	2.0741	2.6903	2.6903	2.1331	2.1331
C3	1.4739	2.3397		2.6785	1.0862	3.7474	1.0964	1.0964	2.6538	2.6538
C4	2.3397	1.4739	2.6785		3.7474	1.0862	2.6538	2.6538	1.0964	1.0964
H5	2.0741	3.1972	1.0862	3.7474		4.8025	1.7842	1.7842	3.6953	3.6953
H6	3.1972	2.0741	3.7474	1.0862	4.8025		3.6953	3.6953	1.7842	1.7842
H7	2.1331	2.6903	1.0964	2.6538	1.7842	3.6953		1.7695	2.8081	2.1805
H8	2.1331	2.6903	1.0964	2.6538	1.7842	3.6953	1.7695		2.1805	2.8081
H9	2.6903	2.1331	2.6538	1.0964	3.6953	1.7842	2.8081	2.1805		1.7695
H10	2.6903	2.1331	2.6538	1.0964	3.6953	1.7842	2.1805	2.8081	1.7695

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	119.371	N1	C3	H5	107.254
N1	C3	H7	111.328	N1	C3	H8	111.328
N2	N1	C3	119.371	N2	C4	H6	107.254
N2	C4	H9	111.328	N2	C4	H10	111.328
H5	C3	H7	109.664	H5	C3	H8	109.664
H6	C4	H9	109.664	H6	C4	H10	109.664
H7	C3	H8	107.601	H9	C4	H10	107.601

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.143
2	N	-0.143
3	C	-0.269
4	C	-0.269
5	H	0.148
6	H	0.148
7	H	0.132
8	H	0.132
9	H	0.132
10	H	0.132

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	3.312	3.312
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.423	0.000	0.000
y	0.000	-23.411	0.000
z	0.000	0.000	-29.000

Traceless
	x	y	z
x	1.783	0.000	0.000
y	0.000	3.300	0.000
z	0.000	0.000	-5.083

Polar
3z²-r²	-10.166
x²-y²	-1.011
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	4.255	0.000	0.000
y	0.000	7.266	0.000
z	0.000	0.000	5.014

<r²> (average value of r²) Å²

<r²>	79.407
(<r²>)^1/2	8.911

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-189.241736
Energy at 298.15K	-189.249361
HF Energy	-189.241736
Nuclear repulsion energy	122.625740

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3034	1.48
2	A	3108	2973	1.14
3	A	3033	2901	15.48
4	A	1712	1637	14.25
5	A	1507	1441	0.30
6	A	1480	1416	0.37
7	A	1421	1359	22.26
8	A	1116	1067	4.68
9	A	1103	1055	0.07
10	A	900	861	0.41
11	A	486	465	0.00
12	A	395	377	0.64
13	A	147	140	0.12
14	B	3170	3032	30.38
15	B	3102	2967	37.01
16	B	3033	2901	2.95
17	B	1520	1454	27.93
18	B	1473	1409	17.02
19	B	1402	1341	2.25
20	B	1189	1137	14.60
21	B	987	944	11.61
22	B	956	915	6.51
23	B	644	616	0.50
24	B	220	210	0.40

Unscaled Zero Point Vibrational Energy (zpe) 18637.0 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 17826.3 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 wB97X-D/6-311G**

A	B	C
0.55022	0.22607	0.17053

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.011	0.617	-0.776
N2	0.011	-0.617	-0.776
C3	0.011	1.356	0.497
C4	-0.011	-1.356	0.497
H5	0.075	2.416	0.260
H6	-0.075	-2.416	0.260
H7	-0.912	1.175	1.059
H8	0.858	1.074	1.131
H9	0.912	-1.175	1.059
H10	-0.858	-1.074	1.131

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2333	1.4719	2.3476	2.0783	3.2055	2.1191	2.1447	2.7252	2.6857
N2	1.2333		2.3476	1.4719	3.2055	2.0783	2.7252	2.6857	2.1191	2.1447
C3	1.4719	2.3476		2.7130	1.0880	3.7813	1.0957	1.0957	2.7455	2.6582
C4	2.3476	1.4719	2.7130		3.7813	1.0880	2.7455	2.6582	1.0957	1.0957
H5	2.0783	3.2055	1.0880	3.7813		4.8352	1.7760	1.7814	3.7733	3.7168
H6	3.2055	2.0783	3.7813	1.0880	4.8352		3.7733	3.7168	1.7760	1.7814
H7	2.1191	2.7252	1.0957	2.7455	1.7760	3.7733		1.7747	2.9750	2.2511
H8	2.1447	2.6857	1.0957	2.6582	1.7814	3.7168	1.7747		2.2511	2.7500
H9	2.7252	2.1191	2.7455	1.0957	3.7733	1.7760	2.9750	2.2511		1.7747
H10	2.6857	2.1447	2.6582	1.0957	3.7168	1.7814	2.2511	2.7500	1.7747

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	120.158	N1	C3	H5	107.615
N1	C3	H7	110.383	N1	C3	H8	112.463
N2	N1	C3	120.158	N2	C4	H6	107.615
N2	C4	H9	110.383	N2	C4	H10	112.463
H5	C3	H7	108.837	H5	C3	H8	109.329
H6	C4	H9	108.837	H6	C4	H10	109.329
H7	C3	H8	108.156	H9	C4	H10	108.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.142
2	N	-0.142
3	C	-0.272
4	C	-0.272
5	H	0.147
6	H	0.147
7	H	0.142
8	H	0.125
9	H	0.142
10	H	0.125

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	3.303	3.303
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.403	-0.071	0.000
y	-0.071	-23.380	0.000
z	0.000	0.000	-29.002

Traceless
	x	y	z
x	1.788	-0.071	0.000
y	-0.071	3.323	0.000
z	0.000	0.000	-5.111

Polar
3z²-r²	-10.223
x²-y²	-1.023
xy	-0.071
xz	0.000
yz	0.000

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

	x	y	z
x	4.257	-0.034	0.000
y	-0.034	7.294	0.000
z	0.000	0.000	5.018

<r²> (average value of r²) Å²

<r²>	79.488
(<r²>)^1/2	8.916

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

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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