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	hartrees
Energy at 0K	-204.123942
Energy at 298.15K	-204.128457
HF Energy	-204.123942
Nuclear repulsion energy	107.087958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3069	10.40
2	A'	2942	2935	49.49
3	A'	2130	2125	418.26
4	A'	1455	1452	14.19
5	A'	1418	1414	11.62
6	A'	1280	1277	101.76
7	A'	1113	1110	11.25
8	A'	858	856	15.38
9	A'	631	629	12.44
10	A'	240	239	6.44
11	A"	2995	2988	32.73
12	A"	1458	1454	7.34
13	A"	1074	1071	0.19
14	A"	521	520	8.24
15	A"	111	111	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.090	-1.593	0.000
N2	0.666	-0.315	0.000
N3	0.000	0.729	0.000
N4	-0.476	1.776	0.000
H5	0.655	-2.392	0.000
H6	-0.719	-1.692	0.897
H7	-0.719	-1.692	-0.897

	C1	N2	N3	N4	H5	H6	H7
C1		1.4857	2.3242	3.3917	1.0926	1.1002	1.1002
N2	1.4857		1.2378	2.3823	2.0779	2.1494	2.1494
N3	2.3242	1.2378		1.1504	3.1894	2.6800	2.6800
N4	3.3917	2.3823	1.1504		4.3194	3.5904	3.5904
H5	1.0926	2.0779	3.1894	4.3194		1.7845	1.7845
H6	1.1002	2.1494	2.6800	3.5904	1.7845		1.7948
H7	1.1002	2.1494	2.6800	3.5904	1.7845	1.7948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.871	N2	C1	H5	106.400
N2	C1	H6	111.580	N2	C1	H7	111.580
N2	N3	N4	171.915	H5	C1	H6	108.939
H5	C1	H7	108.939	H6	C1	H7	109.305

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

using model chemistry: BLYP/TZVP

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	-0.296
2	N	-0.257
3	N	0.400
4	N	-0.270
5	H	0.154
6	H	0.134
7	H	0.134

	x	y	z	Total
	-0.706	-2.473	0.000	2.572
CHELPG
AIM
ESP

	x	y	z
x	4.274	-1.428	0.000
y	-1.428	8.213	0.000
z	0.000	0.000	3.506

<r²>	76.243
(<r²>)^1/2	8.732

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

using model chemistry: BLYP/TZVP

States and conformations

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