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	hartrees
Energy at 0K	-201.231686
Energy at 298.15K	-201.235994
HF Energy	-201.231686
Nuclear repulsion energy	103.437470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3115	1.44
2	A'	3329	2936	1.28
3	A'	2175	1919	55.04
4	A'	1658	1462	9.61
5	A'	1556	1372	12.87
6	A'	1235	1089	50.22
7	A'	1199	1058	6.09
8	A'	942	831	3.23
9	A'	615	542	4.13
10	A'	235	207	4.33
11	A"	3494	3082	0.58
12	A"	1658	1462	6.99
13	A"	1132	998	0.16
14	A"	431	380	5.05
15	A"	141	125	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.185	-1.597	0.000
N2	0.736	-0.381	0.000
N3	0.000	0.715	0.000
N4	-0.411	1.854	0.000
H5	0.483	-2.471	0.000
H6	-0.822	-1.631	0.901
H7	-0.822	-1.631	-0.901

	C1	N2	N3	N4	H5	H6	H7
C1		1.5256	2.3200	3.4591	1.1000	1.1036	1.1036
N2	1.5256		1.3206	2.5128	2.1050	2.1911	2.1911
N3	2.3200	1.3206		1.2110	3.2227	2.6443	2.6443
N4	3.4591	2.5128	1.2110		4.4169	3.6233	3.6233
H5	1.1000	2.1050	3.2227	4.4169		1.7946	1.7946
H6	1.1036	2.1911	2.6443	3.6233	1.7946		1.8012
H7	1.1036	2.1911	2.6443	3.6233	1.7946	1.8012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.985	N2	C1	H5	105.439
N2	C1	H6	111.895	N2	C1	H7	111.895
N2	N3	N4	165.978	H5	C1	H6	109.050
H5	C1	H7	109.050	H6	C1	H7	109.382

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

using model chemistry: PBE1PBE/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	-0.168
2	N	-0.140
3	N	0.040
4	N	-0.038
5	H	0.108
6	H	0.099
7	H	0.099

	x	y	z	Total
	-0.960	-1.709	0.000	1.960
CHELPG
AIM
ESP

	x	y	z
x	1.803	-0.888	0.000
y	-0.888	5.115	0.000
z	0.000	0.000	1.235

<r²>	77.632
(<r²>)^1/2	8.811

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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