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	hartrees
Energy at 0K	-204.059656
Energy at 298.15K	-204.064172
HF Energy	-204.059656
Nuclear repulsion energy	106.510203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3074	11.28
2	A'	2926	2930	52.31
3	A'	2144	2147	325.09
4	A'	1423	1425	12.09
5	A'	1384	1386	13.06
6	A'	1282	1284	90.26
7	A'	1099	1100	12.22
8	A'	878	879	16.24
9	A'	634	635	10.23
10	A'	240	240	5.85
11	A"	2985	2990	35.18
12	A"	1421	1423	5.36
13	A"	1052	1053	0.07
14	A"	535	536	9.20
15	A"	108	108	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.092	-1.592	0.000
N2	0.676	-0.320	0.000
N3	0.000	0.728	0.000
N4	-0.481	1.784	0.000
H5	0.653	-2.407	0.000
H6	-0.731	-1.690	0.905
H7	-0.731	-1.690	-0.905

	C1	N2	N3	N4	H5	H6	H7
C1		1.4857	2.3214	3.3979	1.1040	1.1119	1.1119
N2	1.4857		1.2470	2.4011	2.0865	2.1623	2.1623
N3	2.3214	1.2470		1.1604	3.2016	2.6834	2.6834
N4	3.3979	2.4011	1.1604		4.3410	3.5988	3.5988
H5	1.1040	2.0865	3.2016	4.3410		1.8016	1.8016
H6	1.1119	2.1623	2.6834	3.5988	1.8016		1.8099
H7	1.1119	2.1623	2.6834	3.5988	1.8016	1.8099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.041	N2	C1	H5	106.422
N2	C1	H6	111.891	N2	C1	H7	111.891
N2	N3	N4	171.675	H5	C1	H6	108.786
H5	C1	H7	108.786	H6	C1	H7	108.956

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

using model chemistry: BLYP/cc-pVDZ

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	0.088
2	N	-0.252
3	N	0.257
4	N	-0.187
5	H	0.035
6	H	0.030
7	H	0.030

	x	y	z	Total
	-0.572	-2.188	0.000	2.262
CHELPG
AIM
ESP

	x	y	z
x	3.655	-1.204	0.000
y	-1.204	7.668	0.000
z	0.000	0.000	2.906

<r²>	76.222
(<r²>)^1/2	8.730

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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