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	hartrees
Energy at 0K	-203.960698
Energy at 298.15K	-203.965304
HF Energy	-203.725827
Nuclear repulsion energy	107.792405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3179	10.66
2	A'	3041	3041	47.32
3	A'	2197	2197	413.02
4	A'	1509	1509	14.94
5	A'	1463	1463	14.52
6	A'	1333	1333	100.62
7	A'	1157	1157	12.59
8	A'	926	926	17.39
9	A'	660	660	10.94
10	A'	244	244	7.25
11	A"	3106	3106	32.46
12	A"	1508	1508	7.82
13	A"	1119	1119	0.38
14	A"	553	553	8.96
15	A"	117	117	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.080	-1.573	0.000
N2	0.677	-0.310	0.000
N3	0.000	0.721	0.000
N4	-0.501	1.752	0.000
H5	0.655	-2.374	0.000
H6	-0.706	-1.664	0.892
H7	-0.706	-1.664	-0.892

	C1	N2	N3	N4	H5	H6	H7
C1		1.4731	2.2954	3.3519	1.0867	1.0937	1.0937
N2	1.4731		1.2329	2.3744	2.0648	2.1317	2.1317
N3	2.2954	1.2329		1.1465	3.1634	2.6424	2.6424
N4	3.3519	2.3744	1.1465		4.2850	3.5370	3.5370
H5	1.0867	2.0648	3.1634	4.2850		1.7750	1.7750
H6	1.0937	2.1317	2.6424	3.5370	1.7750		1.7843
H7	1.0937	2.1317	2.6424	3.5370	1.7750	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.758	N2	C1	H5	106.557
N2	C1	H6	111.441	N2	C1	H7	111.441
N2	N3	N4	172.571	H5	C1	H6	108.997
H5	C1	H7	108.997	H6	C1	H7	109.321

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

using model chemistry: B2PLYP/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	-0.169
2	N	-0.279
3	N	0.225
4	N	-0.155
5	H	0.134
6	H	0.122
7	H	0.122

	x	y	z	Total
	-0.719	-2.279	0.000	2.389
CHELPG
AIM
ESP

	x	y	z
x	3.798	-1.377	0.000
y	-1.377	7.486	0.000
z	0.000	0.000	2.943

<r²>	74.840
(<r²>)^1/2	8.651

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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