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	hartrees
Energy at 0K	-201.856946
Energy at 298.15K	-201.861467
HF Energy	-201.856946
Nuclear repulsion energy	106.667795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3044	3.45
2	A'	2962	2909	33.31
3	A'	2088	2051	260.67
4	A'	1493	1466	22.05
5	A'	1427	1402	8.06
6	A'	1295	1272	53.44
7	A'	1110	1090	12.66
8	A'	867	851	8.14
9	A'	634	623	11.35
10	A'	244	239	8.73
11	A"	3025	2971	18.31
12	A"	1497	1470	14.25
13	A"	1073	1054	1.80
14	A"	521	512	7.92
15	A"	114	112	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.465	-0.650	0.000
N2	0.000	-0.723	0.000
N3	0.644	0.338	0.000
N4	1.404	1.222	0.000
H5	-1.835	-1.685	0.000
H6	-1.854	-0.136	0.900
H7	-1.854	-0.136	-0.900

	C1	N2	N3	N4	H5	H6	H7
C1		1.4673	2.3288	3.4263	1.0994	1.1063	1.1063
N2	1.4673		1.2403	2.3987	2.0724	2.1426	2.1426
N3	2.3288	1.2403		1.1665	3.1996	2.6968	2.6968
N4	3.4263	2.3987	1.1665		4.3528	3.6430	3.6430
H5	1.0994	2.0724	3.1996	4.3528		1.7912	1.7912
H6	1.1063	2.1426	2.6968	3.6430	1.7912		1.7991
H7	1.1063	2.1426	2.6968	3.6430	1.7912	1.7991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	118.415	N2	C1	H5	106.816
N2	C1	H6	111.954	N2	C1	H7	111.954
N2	N3	N4	170.563	H5	C1	H6	108.598
H5	C1	H7	108.598	H6	C1	H7	108.803

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

using model chemistry: LSDA/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	-0.511
2	N	-0.206
3	N	0.024
4	N	-0.055
5	H	0.262
6	H	0.243
7	H	0.243

	x	y	z	Total
	-2.626	-0.464	0.000	2.666
CHELPG
AIM
ESP

	x	y	z
x	5.232	2.300	0.000
y	2.300	4.830	0.000
z	0.000	0.000	2.352

<r²>	76.474
(<r²>)^1/2	8.745

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

using model chemistry: LSDA/3-21G*

States and conformations

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