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	hartrees
Energy at 0K	-203.055575
Energy at 298.15K	-203.060150
HF Energy	-203.055575
Nuclear repulsion energy	108.538985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	3059	5.18
2	A'	2942	2914	46.73
3	A'	2283	2261	420.80
4	A'	1449	1435	44.30
5	A'	1415	1401	5.96
6	A'	1388	1375	42.01
7	A'	1114	1104	10.23
8	A'	959	950	19.31
9	A'	658	652	10.51
10	A'	239	237	8.20
11	A"	3005	2976	23.62
12	A"	1444	1430	12.98
13	A"	1075	1065	0.19
14	A"	571	566	10.62
15	A"	105	104	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	-1.438	-0.626	0.000
N2	0.000	-0.715	0.000
N3	0.648	0.314	0.000
N4	1.367	1.203	0.000
H5	-1.833	-1.649	0.000
H6	-1.820	-0.107	0.897
H7	-1.820	-0.107	-0.897

	C1	N2	N3	N4	H5	H6	H7
C1		1.4409	2.2883	3.3480	1.0967	1.1047	1.1047
N2	1.4409		1.2161	2.3544	2.0571	2.1185	2.1185
N3	2.2883	1.2161		1.1424	3.1637	2.6602	2.6602
N4	3.3480	2.3544	1.1424		4.2856	3.5605	3.5605
H5	1.0967	2.0571	3.1637	4.2856		1.7840	1.7840
H6	1.1047	2.1185	2.6602	3.5605	1.7840		1.7949
H7	1.1047	2.1185	2.6602	3.5605	1.7840	1.7949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	118.672	N2	C1	H5	107.547
N2	C1	H6	111.976	N2	C1	H7	111.976
N2	N3	N4	173.241	H5	C1	H6	108.271
H5	C1	H7	108.271	H6	C1	H7	108.667

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

using model chemistry: SVWN/6-311G*

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	-0.628
2	N	-0.203
3	N	0.210
4	N	-0.167
5	H	0.273
6	H	0.257
7	H	0.257

	x	y	z	Total
	-2.501	-0.566	0.000	2.564
CHELPG
AIM
ESP

	x	y	z
x	5.837	2.280	0.000
y	2.280	5.520	0.000
z	0.000	0.000	3.024

<r²>	74.491
(<r²>)^1/2	8.631

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

using model chemistry: SVWN/6-311G*

States and conformations

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