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	hartrees
Energy at 0K	-204.061971
Energy at 298.15K	-204.066597
HF Energy	-204.061971
Nuclear repulsion energy	108.450105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3048	13.02
2	A'	3024	2911	52.26
3	A'	2283	2198	489.21
4	A'	1507	1450	21.30
5	A'	1464	1409	5.53
6	A'	1375	1324	112.04
7	A'	1158	1115	10.99
8	A'	943	908	19.35
9	A'	673	648	10.13
10	A'	249	240	6.82
11	A"	3087	2972	37.60
12	A"	1509	1453	9.27
13	A"	1117	1075	0.08
14	A"	581	559	11.75
15	A"	112	108	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.073	-1.565	0.000
N2	0.670	-0.304	0.000
N3	0.000	0.721	0.000
N4	-0.503	1.738	0.000
H5	0.666	-2.364	0.000
H6	-0.700	-1.667	0.892
H7	-0.700	-1.667	-0.892

	C1	N2	N3	N4	H5	H6	H7
C1		1.4638	2.2875	3.3311	1.0880	1.0954	1.0954
N2	1.4638		1.2244	2.3546	2.0603	2.1289	2.1289
N3	2.2875	1.2244		1.1344	3.1563	2.6441	2.6441
N4	3.3311	2.3546	1.1344		4.2653	3.5259	3.5259
H5	1.0880	2.0603	3.1563	4.2653		1.7740	1.7740
H6	1.0954	2.1289	2.6441	3.5259	1.7740		1.7843
H7	1.0954	2.1289	2.6441	3.5259	1.7740	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.348	N2	C1	H5	106.759
N2	C1	H6	111.773	N2	C1	H7	111.773
N2	N3	N4	173.144	H5	C1	H6	108.680
H5	C1	H7	108.680	H6	C1	H7	109.066

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

using model chemistry: B3PW91/6-311G*

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	-0.536
2	N	-0.275
3	N	0.276
4	N	-0.182
5	H	0.249
6	H	0.234
7	H	0.234

	x	y	z	Total
	-0.734	-2.264	0.000	2.380
CHELPG
AIM
ESP

	x	y	z
x	3.759	-1.349	0.000
y	-1.349	7.378	0.000
z	0.000	0.000	2.918

<r²>	74.116
(<r²>)^1/2	8.609

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

using model chemistry: B3PW91/6-311G*

States and conformations

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