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	hartrees
Energy at 0K	-201.691347
Energy at 298.15K	-201.696039
HF Energy	-201.691347
Nuclear repulsion energy	107.838950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	2999	12.70
2	A'	3195	2884	34.34
3	A'	2230	2013	510.73
4	A'	1670	1507	17.20
5	A'	1597	1441	16.18
6	A'	1249	1128	25.06
7	A'	1170	1056	223.61
8	A'	849	767	45.55
9	A'	707	638	19.83
10	A'	273	246	5.68
11	A"	3250	2933	41.23
12	A"	1671	1508	8.58
13	A"	1200	1083	0.15
14	A"	589	532	17.61
15	A"	128	116	2.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.101	-1.567	0.000
N2	0.715	-0.307	0.000
N3	0.000	0.736	0.000
N4	-0.510	1.723	0.000
H5	0.617	-2.371	0.000
H6	-0.722	-1.645	0.885
H7	-0.722	-1.645	-0.885

	C1	N2	N3	N4	H5	H6	H7
C1		1.5016	2.3052	3.3160	1.0773	1.0835	1.0835
N2	1.5016		1.2636	2.3708	2.0663	2.1535	2.1535
N3	2.3052	1.2636		1.1117	3.1668	2.6404	2.6404
N4	3.3160	2.3708	1.1117		4.2462	3.4891	3.4891
H5	1.0773	2.0663	3.1668	4.2462		1.7609	1.7609
H6	1.0835	2.1535	2.6404	3.4891	1.7609		1.7692
H7	1.0835	2.1535	2.6404	3.4891	1.7609	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	112.664	N2	C1	H5	105.309
N2	C1	H6	111.807	N2	C1	H7	111.807
N2	N3	N4	172.882	H5	C1	H6	109.167
H5	C1	H7	109.167	H6	C1	H7	109.458

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

using model chemistry: HF/3-21G*

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	-0.399
2	N	-0.317
3	N	0.038
4	N	0.002
5	H	0.246
6	H	0.215
7	H	0.215

	x	y	z	Total
	-1.491	-1.610	0.000	2.195
CHELPG
AIM
ESP

	x	y	z
x	3.088	-1.359	0.000
y	-1.359	6.696	0.000
z	0.000	0.000	2.207

<r²>	74.457
(<r²>)^1/2	8.629

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

using model chemistry: HF/3-21G*

States and conformations

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