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	hartrees
Energy at 0K	-202.856070
Energy at 298.15K	-202.860623
HF Energy	-202.856070
Nuclear repulsion energy	106.383102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3056	7.49
2	A'	3047	2928	32.07
3	A'	2062	1982	299.61
4	A'	1551	1491	17.65
5	A'	1474	1417	12.36
6	A'	1234	1186	92.72
7	A'	1144	1099	10.15
8	A'	838	806	6.76
9	A'	653	627	12.82
10	A'	249	239	7.58
11	A"	3112	2991	25.78
12	A"	1555	1494	10.89
13	A"	1103	1060	0.50
14	A"	528	507	8.13
15	A"	116	112	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.114	-1.598	0.000
N2	0.680	-0.327	0.000
N3	0.000	0.729	0.000
N4	-0.458	1.792	0.000
H5	0.619	-2.405	0.000
H6	-0.742	-1.681	0.895
H7	-0.742	-1.681	-0.895

	C1	N2	N3	N4	H5	H6	H7
C1		1.4986	2.3293	3.4072	1.0903	1.0963	1.0963
N2	1.4986		1.2553	2.4048	2.0788	2.1574	2.1574
N3	2.3293	1.2553		1.1578	3.1939	2.6753	2.6753
N4	3.4072	2.4048	1.1578		4.3327	3.5975	3.5975
H5	1.0903	2.0788	3.1939	4.3327		1.7823	1.7823
H6	1.0963	2.1574	2.6753	3.5975	1.7823		1.7906
H7	1.0963	2.1574	2.6753	3.5975	1.7823	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.239	N2	C1	H5	105.749
N2	C1	H6	111.547	N2	C1	H7	111.547
N2	N3	N4	170.529	H5	C1	H6	109.198
H5	C1	H7	109.198	H6	C1	H7	109.497

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

using model chemistry: B3PW91/3-21G

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	-0.476
2	N	-0.242
3	N	0.034
4	N	-0.047
5	H	0.257
6	H	0.237
7	H	0.237

	x	y	z	Total
	-0.988	-2.326	0.000	2.527
CHELPG
AIM
ESP

	x	y	z
x	3.068	-1.226	0.000
y	-1.226	6.954	0.000
z	0.000	0.000	2.296

<r²>	76.272
(<r²>)^1/2	8.733

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

using model chemistry: B3PW91/3-21G

States and conformations

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