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	hartrees
Energy at 0K	-203.882840
Energy at 298.15K	-203.887368
HF Energy	-203.882840
Nuclear repulsion energy	107.060242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3070	7.08
2	A'	2960	2926	50.46
3	A'	2191	2166	430.54
4	A'	1447	1430	20.04
5	A'	1405	1389	6.01
6	A'	1324	1309	87.53
7	A'	1109	1096	12.43
8	A'	904	894	16.23
9	A'	637	630	10.35
10	A'	238	235	7.01
11	A"	3027	2993	26.65
12	A"	1449	1432	8.90
13	A"	1069	1057	0.06
14	A"	529	523	5.58
15	A"	113	111	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	-1.585	0.000
N2	0.670	-0.318	0.000
N3	0.000	0.724	0.000
N4	-0.489	1.774	0.000
H5	0.661	-2.391	0.000
H6	-0.716	-1.683	0.901
H7	-0.716	-1.683	-0.901

	C1	N2	N3	N4	H5	H6	H7
C1		1.4745	2.3104	3.3833	1.0974	1.1047	1.1047
N2	1.4745		1.2387	2.3914	2.0732	2.1440	2.1440
N3	2.3104	1.2387		1.1582	3.1843	2.6679	2.6679
N4	3.3833	2.3914	1.1582		4.3208	3.5798	3.5798
H5	1.0974	2.0732	3.1843	4.3208		1.7911	1.7911
H6	1.1047	2.1440	2.6679	3.5798	1.7911		1.8012
H7	1.1047	2.1440	2.6679	3.5798	1.7911	1.8012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.490	N2	C1	H5	106.511
N2	C1	H6	111.658	N2	C1	H7	111.658
N2	N3	N4	172.204	H5	C1	H6	108.846
H5	C1	H7	108.846	H6	C1	H7	109.220

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

using model chemistry: PBEPBE/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	-0.480
2	N	-0.504
3	N	0.880
4	N	-0.447
5	H	0.192
6	H	0.179
7	H	0.179

	x	y	z	Total
	-0.667	-2.508	0.000	2.595
CHELPG
AIM
ESP

	x	y	z
x	4.465	-1.456	0.000
y	-1.456	8.393	0.000
z	0.000	0.000	3.631

<r²>	76.020
(<r²>)^1/2	8.719

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

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

States and conformations

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