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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-189.285493
Energy at 298.15K	-189.292862
HF Energy	-189.285493
Nuclear repulsion energy	122.097913

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1	3148	3038	1.32
2	A1	3013	2908	15.20
3	A1	1641	1583	11.86
4	A1	1482	1430	0.22
5	A1	1398	1349	16.68
6	A1	1093	1054	3.60
7	A1	860	830	0.03
8	A1	360	347	0.69
9	A2	3087	2979	0.00
10	A2	1490	1437	0.00
11	A2	1086	1048	0.00
12	A2	472	456	0.00
13	A2	82	79	0.00
14	B1	3079	2971	37.83
15	B1	1516	1463	17.12
16	B1	928	895	2.29
17	B1	197	190	0.02
18	B2	3147	3037	39.80
19	B2	3015	2909	2.06
20	B2	1471	1419	7.90
21	B2	1382	1333	3.43
22	B2	1177	1136	19.98
23	B2	932	899	17.20
24	B2	616	594	0.36

Unscaled Zero Point Vibrational Energy (zpe) 18334.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 17692.6 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 TPSSh/6-31G(2df,p)

A	B	C
0.54065	0.22574	0.16943

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.621	-0.790
N2	0.000	-0.621	-0.790
C3	0.000	1.339	0.506
C4	0.000	-1.339	0.506
H5	0.000	2.406	0.289
H6	0.000	-2.406	0.289
H7	-0.886	1.082	1.103
H8	0.886	1.082	1.103
H9	0.886	-1.082	1.103
H10	-0.886	-1.082	1.103

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2412	1.4822	2.3498	2.0859	3.2129	2.1403	2.1403	2.6958	2.6958
N2	1.2412		2.3498	1.4822	3.2129	2.0859	2.6958	2.6958	2.1403	2.1403
C3	1.4822	2.3498		2.6785	1.0885	3.7514	1.0983	1.0983	2.6464	2.6464
C4	2.3498	1.4822	2.6785		3.7514	1.0885	2.6464	2.6464	1.0983	1.0983
H5	2.0859	3.2129	1.0885	3.7514		4.8117	1.7886	1.7886	3.6897	3.6897
H6	3.2129	2.0859	3.7514	1.0885	4.8117		3.6897	3.6897	1.7886	1.7886
H7	2.1403	2.6958	1.0983	2.6464	1.7886	3.6897		1.7710	2.7967	2.1645
H8	2.1403	2.6958	1.0983	2.6464	1.7886	3.6897	1.7710		2.1645	2.7967
H9	2.6958	2.1403	2.6464	1.0983	3.6897	1.7886	2.7967	2.1645		1.7710
H10	2.6958	2.1403	2.6464	1.0983	3.6897	1.7886	2.1645	2.7967	1.7710

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	N2	C4	119.003		N1	C3	H5	107.472
N1	C3	H7	111.203		N1	C3	H8	111.203
N2	N1	C3	119.003		N2	C4	H6	107.472
N2	C4	H9	111.203		N2	C4	H10	111.203
H5	C3	H7	109.749		H5	C3	H8	109.749
H6	C4	H9	109.749		H6	C4	H10	109.749
H7	C3	H8	107.469		H9	C4	H10	107.469

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-189.285493
Energy at 298.15K	-189.292857
HF Energy	-189.285493
Nuclear repulsion energy	122.094286

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3148	3038	1.35
2	A	3088	2980	0.00
3	A	3014	2908	15.10
4	A	1641	1584	11.88
5	A	1490	1438	0.00
6	A	1482	1430	0.22
7	A	1398	1349	16.68
8	A	1092	1054	3.59
9	A	1086	1048	0.00
10	A	859	829	0.02
11	A	472	455	0.00
12	A	360	348	0.69
13	A	80	77	0.00
14	B	3147	3037	39.84
15	B	3080	2973	37.67
16	B	3015	2910	2.11
17	B	1516	1463	17.10
18	B	1471	1419	7.96
19	B	1381	1333	3.42
20	B	1177	1136	19.96
21	B	931	898	17.21
22	B	928	895	2.31
23	B	616	594	0.35
24	B	197	190	0.02

Unscaled Zero Point Vibrational Energy (zpe) 18333.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 17691.6 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 TPSSh/6-31G(2df,p)

A	B	C
0.54026	0.22582	0.16944

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.014	0.621	-0.782
N2	0.014	-0.621	-0.782
C3	0.014	1.357	0.501
C4	-0.014	-1.357	0.501
H5	0.061	2.423	0.273
H6	-0.061	-2.423	0.273
H7	-0.898	1.156	1.077
H8	0.875	1.078	1.121
H9	0.898	-1.156	1.077
H10	-0.875	-1.078	1.121

Atom - Atom Distances (Å)

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2414	1.4796	2.3573	2.0896	3.2212	2.1267	2.1506	2.7281	2.6929
N2	1.2414		2.3573	1.4796	3.2212	2.0896	2.7281	2.6929	2.1267	2.1506
C3	1.4796	2.3573		2.7142	1.0906	3.7872	1.0975	1.0976	2.7251	2.6660
C4	2.3573	1.4796	2.7142		3.7872	1.0906	2.7251	2.6660	1.0975	1.0976
H5	2.0896	3.2212	1.0906	3.7872		4.8466	1.7805	1.7862	3.7617	3.7218
H6	3.2212	2.0896	3.7872	1.0906	4.8466		3.7617	3.7218	1.7805	1.7862
H7	2.1267	2.7281	1.0975	2.7251	1.7805	3.7617		1.7758	2.9272	2.2344
H8	2.1506	2.6929	1.0976	2.6660	1.7862	3.7218	1.7758		2.2344	2.7778
H9	2.7281	2.1267	2.7251	1.0975	3.7617	1.7805	2.9272	2.2344		1.7758
H10	2.6929	2.1506	2.6660	1.0976	3.7218	1.7862	2.2344	2.7778	1.7758

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	N2	C4	119.814		N1	C3	H5	107.830
N1	C3	H7	110.341		N1	C3	H8	112.278
N2	N1	C3	119.814		N2	C4	H6	107.830
N2	C4	H9	110.341		N2	C4	H10	112.278
H5	C3	H7	108.920		H5	C3	H8	109.434
H6	C4	H9	108.920		H6	C4	H10	109.434
H7	C3	H8	107.991		H9	C4	H10	107.991

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability