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 PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-189.096876
Energy at 298.15K	-189.104177
HF Energy	-189.096876
Nuclear repulsion energy	121.896995

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	3043	0.41
2	A₁	2942	2907	12.92
3	A₁	1577	1558	14.34
4	A₁	1417	1400	0.23
5	A₁	1333	1317	25.08
6	A₁	1048	1036	5.68
7	A₁	838	827	0.32
8	A₁	354	350	1.16
9	A₂	3014	2978	0.00
10	A₂	1423	1406	0.00
11	A₂	1040	1028	0.00
12	A₂	470	464	0.00
13	A₂	99	98	0.00
14	B₁	3004	2968	26.36
15	B₁	1446	1429	24.03
16	B₁	884	874	2.16
17	B₁	177	175	0.03
18	B₂	3080	3043	28.16
19	B₂	2945	2909	1.55
20	B₂	1406	1389	13.32
21	B₂	1321	1305	0.70
22	B₂	1130	1116	12.71
23	B₂	900	889	24.28
24	B₂	611	604	0.06

Unscaled Zero Point Vibrational Energy (zpe) 17770.1 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 17555.1 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 PBEPBE/Def2TZVPP

A	B	C
0.54256	0.22415	0.16876

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.622	-0.786
N2	0.000	-0.622	-0.786
C3	0.000	1.355	0.502
C4	0.000	-1.355	0.502
H5	0.000	2.424	0.275
H6	0.000	-2.424	0.275
H7	-0.887	1.101	1.107
H8	0.887	1.101	1.107
H9	0.887	-1.101	1.107
H10	-0.887	-1.101	1.107

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2437	1.4820	2.3592	2.0909	3.2249	2.1444	2.1444	2.7088	2.7088
N2	1.2437		2.3592	1.4820	3.2249	2.0909	2.7088	2.7088	2.1444	2.1444
C3	1.4820	2.3592		2.7091	1.0928	3.7849	1.1028	1.1028	2.6800	2.6800
C4	2.3592	1.4820	2.7091		3.7849	1.0928	2.6800	2.6800	1.1028	1.1028
H5	2.0909	3.2249	1.0928	3.7849		4.8471	1.7964	1.7964	3.7284	3.7284
H6	3.2249	2.0909	3.7849	1.0928	4.8471		3.7284	3.7284	1.7964	1.7964
H7	2.1444	2.7088	1.1028	2.6800	1.7964	3.7284		1.7735	2.8276	2.2022
H8	2.1444	2.7088	1.1028	2.6800	1.7964	3.7284	1.7735		2.2022	2.8276
H9	2.7088	2.1444	2.6800	1.1028	3.7284	1.7964	2.8276	2.2022		1.7735
H10	2.7088	2.1444	2.6800	1.1028	3.7284	1.7964	2.2022	2.8276	1.7735

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	119.631	N1	C3	H5	107.634
N1	C3	H7	111.278	N1	C3	H8	111.278
N2	N1	C3	119.631	N2	C4	H6	107.634
N2	C4	H9	111.278	N2	C4	H10	111.278
H5	C3	H7	109.802	H5	C3	H8	109.802
H6	C4	H9	109.802	H6	C4	H10	109.802
H7	C3	H8	107.051	H9	C4	H10	107.051

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.100
2	N	-0.100
3	C	-0.211
4	C	-0.211
5	H	0.114
6	H	0.114
7	H	0.099
8	H	0.099
9	H	0.099
10	H	0.099

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	3.122	3.122
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.802	0.000	0.000
y	0.000	-23.867	0.000
z	0.000	0.000	-29.249

Traceless
	x	y	z
x	1.756	0.000	0.000
y	0.000	3.158	0.000
z	0.000	0.000	-4.914

Polar
3z²-r²	-9.829
x²-y²	-0.935
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	4.946	0.000	0.000
y	0.000	8.289	0.000
z	0.000	0.000	6.109

<r²> (average value of r²) Å²

<r²>	80.342
(<r²>)^1/2	8.963

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-189.096876
Energy at 298.15K	-189.104176
HF Energy	-189.096876
Nuclear repulsion energy	121.899391

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	3043	0.42
2	A	3014	2978	0.00
3	A	2942	2907	12.92
4	A	1577	1558	14.33
5	A	1423	1406	0.00
6	A	1417	1400	0.23
7	A	1333	1317	25.08
8	A	1048	1036	5.69
9	A	1040	1028	0.00
10	A	838	828	0.32
11	A	470	464	0.00
12	A	354	350	1.16
13	A	99	97	0.00
14	B	3080	3043	28.17
15	B	3004	2968	26.37
16	B	2945	2909	1.56
17	B	1446	1429	24.03
18	B	1406	1389	13.31
19	B	1321	1305	0.71
20	B	1130	1116	12.70
21	B	900	890	24.26
22	B	884	874	2.16
23	B	611	604	0.06
24	B	176	174	0.03

Unscaled Zero Point Vibrational Energy (zpe) 17770.1 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 17555.0 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 PBEPBE/Def2TZVPP

A	B	C
0.54261	0.22415	0.16877

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.015	0.622	-0.777
N2	0.015	-0.622	-0.777
C3	0.015	1.373	0.496
C4	-0.015	-1.373	0.496
H5	0.052	2.441	0.257
H6	-0.052	-2.441	0.257
H7	-0.895	1.172	1.084
H8	0.884	1.108	1.120
H9	0.895	-1.172	1.084
H10	-0.884	-1.108	1.120

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2436	1.4790	2.3666	2.0935	3.2324	2.1309	2.1550	2.7401	2.7101
N2	1.2436		2.3666	1.4790	3.2324	2.0935	2.7401	2.7101	2.1309	2.1550
C3	1.4790	2.3666		2.7466	1.0946	3.8220	1.1020	1.1020	2.7561	2.7116
C4	2.3666	1.4790	2.7466		3.8220	1.0946	2.7561	2.7116	1.1020	1.1020
H5	2.0935	3.2324	1.0946	3.8220		4.8825	1.7863	1.7927	3.8006	3.7700
H6	3.2324	2.0935	3.8220	1.0946	4.8825		3.8006	3.7700	1.7863	1.7927
H7	2.1309	2.7401	1.1020	2.7561	1.7863	3.8006		1.7805	2.9488	2.2798
H8	2.1550	2.7101	1.1020	2.7116	1.7927	3.7700	1.7805		2.2798	2.8347
H9	2.7401	2.1309	2.7561	1.1020	3.8006	1.7863	2.9488	2.2798		1.7805
H10	2.7101	2.1550	2.7116	1.1020	3.7700	1.7927	2.2798	2.8347	1.7805

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	120.500	N1	C3	H5	107.940
N1	C3	H7	110.453	N1	C3	H8	112.397
N2	N1	C3	120.500	N2	C4	H6	107.940
N2	C4	H9	110.453	N2	C4	H10	112.397
H5	C3	H7	108.824	H5	C3	H8	109.398
H6	C4	H9	108.824	H6	C4	H10	109.398
H7	C3	H8	107.776	H9	C4	H10	107.776

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.100
2	N	-0.100
3	C	-0.211
4	C	-0.211
5	H	0.114
6	H	0.114
7	H	0.099
8	H	0.099
9	H	0.099
10	H	0.099

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	3.122	3.122
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.802	0.000	0.000
y	0.000	-23.866	0.000
z	0.000	0.000	-29.248

Traceless
	x	y	z
x	1.755	0.000	0.000
y	0.000	3.159	0.000
z	0.000	0.000	-4.914

Polar
3z²-r²	-9.828
x²-y²	-0.935
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	4.946	0.000	0.000
y	0.000	8.289	0.000
z	0.000	0.000	6.109

<r²> (average value of r²) Å²

<r²>	80.339
(<r²>)^1/2	8.963

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

using model chemistry: PBEPBE/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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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