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	hartrees
Energy at 0K	-204.106069
Energy at 298.15K	-204.110653
HF Energy	-204.106069
Nuclear repulsion energy	107.575797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3052	13.12
2	A'	3042	2918	46.75
3	A'	2242	2151	417.53
4	A'	1534	1471	12.45
5	A'	1478	1418	13.84
6	A'	1340	1286	111.63
7	A'	1160	1113	11.62
8	A'	921	883	17.79
9	A'	660	633	10.03
10	A'	245	235	6.46
11	A"	3106	2980	35.22
12	A"	1535	1473	5.28
13	A"	1119	1073	0.18
14	A"	567	544	10.89
15	A"	110	106	0.77

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	0.658	-2.374	0.000
H6	-0.711	-1.668	0.895
H7	-0.711	-1.668	-0.895

	C1	N2	N3	N4	H5	H6	H7
C1		1.4764	2.2995	3.3577	1.0896	1.0965	1.0965
N2	1.4764		1.2366	2.3791	2.0630	2.1380	2.1380
N3	2.2995	1.2366		1.1477	3.1657	2.6490	2.6490
N4	3.3577	2.3791	1.1477		4.2892	3.5452	3.5452
H5	1.0896	2.0630	3.1657	4.2892		1.7813	1.7813
H6	1.0965	2.1380	2.6490	3.5452	1.7813		1.7891
H7	1.0965	2.1380	2.6490	3.5452	1.7813	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.620	N2	C1	H5	106.040
N2	C1	H6	111.543	N2	C1	H7	111.543
N2	N3	N4	172.428	H5	C1	H6	109.140
H5	C1	H7	109.140	H6	C1	H7	109.342

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	-0.340
2	N	-0.356
3	N	0.391
4	N	-0.261
5	H	0.200
6	H	0.184
7	H	0.184

	x	y	z	Total
	-0.730	-2.319	0.000	2.431
CHELPG
AIM
ESP

	x	y	z
x	3.615	-1.318	0.000
y	-1.318	7.292	0.000
z	0.000	0.000	2.815

<r²>	74.827
(<r²>)^1/2	8.650

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)