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	hartrees
Energy at 0K	-201.428672
Energy at 298.15K	-201.432910
HF Energy	-201.428672
Nuclear repulsion energy	102.493851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3103	0.77
2	A'	3279	2926	1.44
3	A'	2075	1852	45.85
4	A'	1644	1468	8.44
5	A'	1538	1373	14.24
6	A'	1185	1057	35.50
7	A'	1161	1036	17.15
8	A'	899	802	3.77
9	A'	596	532	4.14
10	A'	228	203	3.94
11	A"	3441	3071	1.31
12	A"	1644	1467	5.98
13	A"	1113	993	0.18
14	A"	409	365	4.01
15	A"	141	126	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.203	-1.612	0.000
N2	0.743	-0.392	0.000
N3	0.000	0.721	0.000
N4	-0.394	1.876	0.000
H5	0.461	-2.493	0.000
H6	-0.841	-1.636	0.904
H7	-0.841	-1.636	-0.904

	C1	N2	N3	N4	H5	H6	H7
C1		1.5439	2.3418	3.4928	1.1030	1.1065	1.1065
N2	1.5439		1.3378	2.5363	2.1200	2.2079	2.2079
N3	2.3418	1.3378		1.2200	3.2467	2.6613	2.6613
N4	3.4928	2.5363	1.2200		4.4513	3.6541	3.6541
H5	1.1030	2.1200	3.2467	4.4513		1.8012	1.8012
H6	1.1065	2.2079	2.6613	3.6541	1.8012		1.8079
H7	1.1065	2.2079	2.6613	3.6541	1.8012	1.8079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.495	N2	C1	H5	105.215
N2	C1	H6	111.761	N2	C1	H7	111.761
N2	N3	N4	165.119	H5	C1	H6	109.210
H5	C1	H7	109.210	H6	C1	H7	109.555

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

using model chemistry: B3LYP/STO-3G

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	-0.153
2	N	-0.133
3	N	0.030
4	N	-0.035
5	H	0.103
6	H	0.094
7	H	0.094

	x	y	z	Total
	-0.955	-1.701	0.000	1.951
CHELPG
AIM
ESP

	x	y	z
x	1.833	-0.850	0.000
y	-0.850	5.293	0.000
z	0.000	0.000	1.266

<r²>	78.785
(<r²>)^1/2	8.876

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

using model chemistry: B3LYP/STO-3G

States and conformations

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