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	hartrees
Energy at 0K	-201.370550
Energy at 298.15K	-201.374679
HF Energy	-201.370550
Nuclear repulsion energy	100.998925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3120	0.51
2	A'	3177	2940	1.81
3	A'	1940	1795	24.49
4	A'	1599	1479	7.83
5	A'	1484	1373	14.20
6	A'	1141	1056	24.75
7	A'	1088	1007	16.45
8	A'	846	782	2.64
9	A'	568	525	4.01
10	A'	219	202	3.84
11	A"	3337	3087	2.33
12	A"	1598	1479	5.29
13	A"	1069	989	0.04
14	A"	381	353	2.27
15	A"	139	128	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.234	-1.636	0.000
N2	0.741	-0.411	0.000
N3	0.000	0.727	0.000
N4	-0.352	1.919	0.000
H5	0.429	-2.528	0.000
H6	-0.874	-1.651	0.912
H7	-0.874	-1.651	-0.912

	C1	N2	N3	N4	H5	H6	H7
C1		1.5655	2.3749	3.5574	1.1108	1.1142	1.1142
N2	1.5655		1.3583	2.5742	2.1397	2.2308	2.2308
N3	2.3749	1.3583		1.2431	3.2832	2.6924	2.6924
N4	3.5574	2.5742	1.2431		4.5153	3.7211	3.7211
H5	1.1108	2.1397	3.2832	4.5153		1.8161	1.8161
H6	1.1142	2.2308	2.6924	3.7211	1.8161		1.8231
H7	1.1142	2.2308	2.6924	3.7211	1.8161	1.8231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.424	N2	C1	H5	104.889
N2	C1	H6	111.597	N2	C1	H7	111.597
N2	N3	N4	163.401	H5	C1	H6	109.416
H5	C1	H7	109.416	H6	C1	H7	109.793

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

using model chemistry: BLYP/STO-3G

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	-0.149
2	N	-0.116
3	N	0.016
4	N	-0.038
5	H	0.101
6	H	0.093
7	H	0.093

	x	y	z	Total
	-0.883	-1.801	0.000	2.006
CHELPG
AIM
ESP

	x	y	z
x	1.844	-0.760	0.000
y	-0.760	5.524	0.000
z	0.000	0.000	1.294

<r²>	80.741
(<r²>)^1/2	8.986

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

using model chemistry: BLYP/STO-3G

States and conformations

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