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	hartrees
Energy at 0K	-202.935123
Energy at 298.15K	-202.939648
HF Energy	-202.935123
Nuclear repulsion energy	106.141914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3048	9.31
2	A'	3042	2927	33.64
3	A'	2035	1957	289.18
4	A'	1557	1498	15.81
5	A'	1477	1421	15.13
6	A'	1207	1161	104.28
7	A'	1142	1098	6.44
8	A'	820	789	6.84
9	A'	646	622	13.33
10	A'	248	239	7.01
11	A"	3100	2982	29.23
12	A"	1560	1501	9.17
13	A"	1102	1060	0.21
14	A"	519	499	8.18
15	A"	115	111	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.119	-1.602	0.000
N2	0.683	-0.328	0.000
N3	0.000	0.731	0.000
N4	-0.456	1.796	0.000
H5	0.612	-2.410	0.000
H6	-0.746	-1.683	0.895
H7	-0.746	-1.683	-0.895

	C1	N2	N3	N4	H5	H6	H7
C1		1.5057	2.3362	3.4144	1.0895	1.0955	1.0955
N2	1.5057		1.2605	2.4099	2.0829	2.1632	2.1632
N3	2.3362	1.2605		1.1580	3.1999	2.6802	2.6802
N4	3.4144	2.4099	1.1580		4.3388	3.6033	3.6033
H5	1.0895	2.0829	3.1999	4.3388		1.7816	1.7816
H6	1.0955	2.1632	2.6802	3.6033	1.7816		1.7892
H7	1.0955	2.1632	2.6802	3.6033	1.7816	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	114.961	N2	C1	H5	105.639
N2	C1	H6	111.558	N2	C1	H7	111.558
N2	N3	N4	170.337	H5	C1	H6	109.248
H5	C1	H7	109.248	H6	C1	H7	109.485

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

using model chemistry: B3LYP/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	-0.416
2	N	-0.240
3	N	0.040
4	N	-0.048
5	H	0.234
6	H	0.215
7	H	0.215

	x	y	z	Total
	-0.975	-2.247	0.000	2.449
CHELPG
AIM
ESP

	x	y	z
x	3.061	-1.209	0.000
y	-1.209	6.975	0.000
z	0.000	0.000	2.289

<r²>	76.569
(<r²>)^1/2	8.750

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

using model chemistry: B3LYP/3-21G*

States and conformations

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