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	hartrees
Energy at 0K	-204.109496
Energy at 298.15K	-204.114083
HF Energy	-204.109496
Nuclear repulsion energy	107.574593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3042	12.51
2	A'	3033	2908	46.33
3	A'	2242	2149	418.42
4	A'	1520	1457	12.46
5	A'	1465	1405	12.78
6	A'	1338	1283	111.49
7	A'	1153	1105	12.17
8	A'	918	881	17.69
9	A'	659	632	9.88
10	A'	245	235	6.43
11	A"	3101	2972	34.16
12	A"	1521	1458	5.19
13	A"	1110	1064	0.16
14	A"	566	543	10.79
15	A"	109	105	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.084	-1.576	0.000
N2	0.679	-0.312	0.000
N3	0.000	0.722	0.000
N4	-0.498	1.756	0.000
H5	0.657	-2.375	0.000
H6	-0.711	-1.669	0.894
H7	-0.711	-1.669	-0.894

	C1	N2	N3	N4	H5	H6	H7
C1		1.4766	2.2999	3.3581	1.0889	1.0958	1.0958
N2	1.4766		1.2366	2.3791	2.0634	2.1382	2.1382
N3	2.2999	1.2366		1.1476	3.1659	2.6498	2.6498
N4	3.3581	2.3791	1.1476		4.2894	3.5463	3.5463
H5	1.0889	2.0634	3.1659	4.2894		1.7795	1.7795
H6	1.0958	2.1382	2.6498	3.5463	1.7795		1.7875
H7	1.0958	2.1382	2.6498	3.5463	1.7795	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.633	N2	C1	H5	106.094
N2	C1	H6	111.592	N2	C1	H7	111.592
N2	N3	N4	172.418	H5	C1	H6	109.083
H5	C1	H7	109.083	H6	C1	H7	109.299

All results from a given calculation for CH₃N₃ (methyl azide)

using model chemistry: TPSSh/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.218
2	N	-0.369
3	N	0.393
4	N	-0.262
5	H	0.162
6	H	0.147
7	H	0.147

	x	y	z	Total
	-0.731	-2.323	0.000	2.435
CHELPG
AIM
ESP

	x	y	z
x	3.644	-1.313	0.000
y	-1.313	7.346	0.000
z	0.000	0.000	2.847

<r²>	74.835
(<r²>)^1/2	8.651

All results from a given calculation for CH3N3 (methyl azide)

using model chemistry: TPSSh/6-31G**

States and conformations

All results from a given calculation for CH₃N₃ (methyl azide)