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	hartrees
Energy at 0K	-204.105460
Energy at 298.15K	-204.110044
HF Energy	-204.105460
Nuclear repulsion energy	107.766411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3053	9.25
2	A'	3025	2917	49.64
3	A'	2245	2165	532.60
4	A'	1496	1442	18.55
5	A'	1456	1404	8.09
6	A'	1342	1294	129.83
7	A'	1148	1107	11.79
8	A'	920	887	19.27
9	A'	657	633	10.28
10	A'	246	237	6.64
11	A"	3088	2978	30.42
12	A"	1499	1446	8.16
13	A"	1108	1068	0.39
14	A"	552	532	7.75
15	A"	112	108	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.074	-1.573	0.000
N2	0.681	-0.305	0.000
N3	0.000	0.724	0.000
N4	-0.513	1.746	0.000
H5	0.666	-2.373	0.000
H6	-0.701	-1.669	0.894
H7	-0.701	-1.669	-0.894

	C1	N2	N3	N4	H5	H6	H7
C1		1.4754	2.2984	3.3480	1.0894	1.0966	1.0966
N2	1.4754		1.2341	2.3733	2.0677	2.1374	2.1374
N3	2.2984	1.2341		1.1434	3.1678	2.6489	2.6489
N4	3.3480	2.3733	1.1434		4.2843	3.5349	3.5349
H5	1.0894	2.0677	3.1678	4.2843		1.7789	1.7789
H6	1.0966	2.1374	2.6489	3.5349	1.7789		1.7889
H7	1.0966	2.1374	2.6489	3.5349	1.7789	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.754	N2	C1	H5	106.475
N2	C1	H6	111.556	N2	C1	H7	111.556
N2	N3	N4	173.162	H5	C1	H6	108.928
H5	C1	H7	108.928	H6	C1	H7	109.301

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

using model chemistry: B3LYP/6-31+G**

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	-0.390
2	N	-0.579
3	N	0.979
4	N	-0.495
5	H	0.171
6	H	0.158
7	H	0.158

	x	y	z	Total
	-0.766	-2.378	0.000	2.499
CHELPG
AIM
ESP

	x	y	z
x	4.408	-1.512	0.000
y	-1.512	8.065	0.000
z	0.000	0.000	3.529

<r²>	75.083
(<r²>)^1/2	8.665

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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