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/daug-cc-pVTZ

	hartrees
Energy at 0K	-188.122712
Energy at 298.15K
HF Energy	-188.122712
Nuclear repulsion energy	123.799543

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	2962	1.84
2	A₁	3167	2865	26.31
3	A₁	1910	1728	6.40
4	A₁	1603	1451	0.00
5	A₁	1546	1399	7.68
6	A₁	1209	1094	1.93
7	A₁	973	880	4.65
8	A₁	390	353	0.59
9	A₂	3223	2915	0.00
10	A₂	1614	1460	0.00
11	A₂	1210	1094	0.00
12	A₂	519	470	0.00
13	A₂	21i	19i	0.00
14	B₁	3227	2919	48.98
15	B₁	1635	1479	21.30
16	B₁	1063	961	7.37
17	B₁	210	190	0.86
18	B₂	3272	2960	51.81
19	B₂	3160	2859	6.93
20	B₂	1589	1438	8.71
21	B₂	1526	1380	9.37
22	B₂	1292	1169	31.04
23	B₂	1088	984	1.50
24	B₂	681	616	1.93

Unscaled Zero Point Vibrational Energy (zpe) 19679.5 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 17802.1 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 HF/daug-cc-pVTZ

A	B	C
0.56667	0.22758	0.17277

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.604	-0.765
N2	0.000	-0.604	-0.765
C3	0.000	1.353	0.491
C4	0.000	-1.353	0.491
H5	0.000	2.402	0.242
H6	0.000	-2.402	0.242
H7	-0.881	1.132	1.083
H8	0.881	1.132	1.083
H9	0.881	-1.132	1.083
H10	-0.881	-1.132	1.083

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2075	1.4626	2.3253	2.0608	3.1698	2.1137	2.1137	2.6835	2.6835
N2	1.2075		2.3253	1.4626	3.1698	2.0608	2.6835	2.6835	2.1137	2.1137
C3	1.4626	2.3253		2.7064	1.0779	3.7634	1.0837	1.0837	2.7020	2.7020
C4	2.3253	1.4626	2.7064		3.7634	1.0779	2.7020	2.7020	1.0837	1.0837
H5	2.0608	3.1698	1.0779	3.7634		4.8038	1.7594	1.7594	3.7376	3.7376
H6	3.1698	2.0608	3.7634	1.0779	4.8038		3.7376	3.7376	1.7594	1.7594
H7	2.1137	2.6835	1.0837	2.7020	1.7594	3.7376		1.7611	2.8680	2.2636
H8	2.1137	2.6835	1.0837	2.7020	1.7594	3.7376	1.7611		2.2636	2.8680
H9	2.6835	2.1137	2.7020	1.0837	3.7376	1.7594	2.8680	2.2636		1.7611
H10	2.6835	2.1137	2.7020	1.0837	3.7376	1.7594	2.2636	2.8680	1.7611

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	120.825	N1	C3	H5	107.458
N1	C3	H7	111.356	N1	C3	H8	111.356
N2	N1	C3	120.825	N2	C4	H6	107.458
N2	C4	H9	111.356	N2	C4	H10	111.356
H5	C3	H7	108.964	H5	C3	H8	108.964
H6	C4	H9	108.964	H6	C4	H10	108.964
H7	C3	H8	108.686	H9	C4	H10	108.686

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.685
2	N	-0.685
3	C	-0.971
4	C	-0.971
5	H	0.480
6	H	0.480
7	H	0.588
8	H	0.588
9	H	0.588
10	H	0.588

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	3.291	3.291
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.678	0.000	0.000
y	0.000	-23.515	0.000
z	0.000	0.000	-29.353

Traceless
	x	y	z
x	1.756	0.000	0.000
y	0.000	3.500	0.000
z	0.000	0.000	-5.256

Polar
3z²-r²	-10.512
x²-y²	-1.163
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	4.816	0.000	0.000
y	0.000	7.700	0.000
z	0.000	0.000	5.637

<r²> (average value of r²) Å²

<r²>	78.876
(<r²>)^1/2	8.881

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-188.122712
Energy at 298.15K	-188.130252
HF Energy	-188.122712
Nuclear repulsion energy	123.801160

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	2962	1.90
2	A	3223	2916	0.32
3	A	3168	2865	26.14
4	A	1910	1728	6.41
5	A	1615	1461	0.00
6	A	1602	1449	0.00
7	A	1546	1399	7.63
8	A	1210	1095	0.00
9	A	1209	1094	1.91
10	A	973	880	4.68
11	A	519	470	0.00
12	A	390	353	0.59
13	A	36	32	0.01
14	B	3272	2960	51.61
15	B	3227	2919	48.77
16	B	3161	2859	7.00
17	B	1635	1479	21.38
18	B	1589	1438	8.76
19	B	1526	1380	9.27
20	B	1292	1169	30.90
21	B	1089	985	1.82
22	B	1061	960	7.13
23	B	681	616	1.94
24	B	207	188	0.88

Unscaled Zero Point Vibrational Energy (zpe) 19708.1 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 17827.9 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/daug-cc-pVTZ

A	B	C
0.56671	0.22756	0.17277

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.604	-0.765
N2	-0.000	-0.604	-0.765
C3	-0.000	1.353	0.491
C4	0.000	-1.353	0.491
H5	0.058	2.401	0.243
H6	-0.058	-2.401	0.243
H7	-0.913	1.175	1.049
H8	0.845	1.090	1.115
H9	0.913	-1.175	1.049
H10	-0.845	-1.090	1.115

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2074	1.4626	2.3253	2.0610	3.1694	2.1092	2.1180	2.6993	2.6682
N2	1.2074		2.3253	1.4626	3.1694	2.0610	2.6993	2.6682	2.1092	2.1180
C3	1.4626	2.3253		2.7065	1.0779	3.7625	1.0839	1.0834	2.7455	2.6597
C4	2.3253	1.4626	2.7065		3.7625	1.0779	2.7455	2.6597	1.0839	1.0834
H5	2.0610	3.1694	1.0779	3.7625		4.8026	1.7583	1.7604	3.7640	3.7097
H6	3.1694	2.0610	3.7625	1.0779	4.8026		3.7640	3.7097	1.7583	1.7604
H7	2.1092	2.6993	1.0839	2.7455	1.7583	3.7640		1.7611	2.9760	2.2674
H8	2.1180	2.6682	1.0834	2.6597	1.7604	3.7097	1.7611		2.2674	2.7588
H9	2.6993	2.1092	2.7455	1.0839	3.7640	1.7583	2.9760	2.2674		1.7611
H10	2.6682	2.1180	2.6597	1.0834	3.7097	1.7604	2.2674	2.7588	1.7611

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	120.828	N1	C3	H5	107.470
N1	C3	H7	110.969	N1	C3	H8	111.723
N2	N1	C3	120.828	N2	C4	H6	107.470
N2	C4	H9	110.969	N2	C4	H10	111.723
H5	C3	H7	108.851	H5	C3	H8	109.072
H6	C4	H9	108.851	H6	C4	H10	109.072
H7	C3	H8	108.696	H9	C4	H10	108.696

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.677
2	N	-0.677
3	C	-1.027
4	C	-1.027
5	H	0.415
6	H	0.415
7	H	0.602
8	H	0.687
9	H	0.602
10	H	0.687

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	3.291	3.291
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.676	-0.012	0.000
y	-0.012	-23.513	0.000
z	0.000	0.000	-29.354

Traceless
	x	y	z
x	1.757	-0.012	0.000
y	-0.012	3.502	0.000
z	0.000	0.000	-5.259

Polar
3z²-r²	-10.518
x²-y²	-1.164
xy	-0.012
xz	0.000
yz	0.000

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

	x	y	z
x	4.816	-0.011	0.000
y	-0.011	7.701	0.000
z	0.000	0.000	5.636

<r²> (average value of r²) Å²

<r²>	78.878
(<r²>)^1/2	8.881

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

using model chemistry: HF/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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