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	hartrees
Energy at 0K	-37.006654
Energy at 298.15K	-37.011129
HF Energy	-37.006654
Nuclear repulsion energy	57.049950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3175	14.61
2	A'	3007	3007	75.86
3	A'	2065	2065	433.67
4	A'	1511	1511	19.58
5	A'	1478	1478	12.06
6	A'	1263	1263	121.76
7	A'	1155	1155	20.47
8	A'	878	878	11.56
9	A'	595	595	16.15
10	A'	241	241	7.34
11	A"	3103	3103	45.11
12	A"	1520	1520	11.96
13	A"	1116	1116	0.16
14	A"	452	452	9.84
15	A"	113	113	1.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.138	-1.614	0.000
N2	0.662	-0.351	0.000
N3	0.000	0.736	0.000
N4	-0.409	1.830	0.000
H5	0.591	-2.423	0.000
H6	-0.767	-1.698	0.896
H7	-0.767	-1.698	-0.896

	C1	N2	N3	N4	H5	H6	H7
C1		1.4953	2.3540	3.4551	1.0894	1.0976	1.0976
N2	1.4953		1.2723	2.4297	2.0735	2.1586	2.1586
N3	2.3540	1.2723		1.1684	3.2138	2.7047	2.7047
N4	3.4551	2.4297	1.1684		4.3695	3.6582	3.6582
H5	1.0894	2.0735	3.2138	4.3695		1.7813	1.7813
H6	1.0976	2.1586	2.7047	3.6582	1.7813		1.7915
H7	1.0976	2.1586	2.7047	3.6582	1.7813	1.7915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.309	N2	C1	H5	105.607
N2	C1	H6	111.796	N2	C1	H7	111.796
N2	N3	N4	169.135	H5	C1	H6	109.068
H5	C1	H7	109.068	H6	C1	H7	109.386

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

using model chemistry: wB97X-D/CEP-121G

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	-0.467
2	N	-0.154
3	N	0.315
4	N	-0.268
5	H	0.211
6	H	0.181
7	H	0.181

	x	y	z	Total
	-1.228	-2.450	0.000	2.740
CHELPG
AIM
ESP

	x	y	z
x	3.784	-1.457	0.000
y	-1.457	8.270	0.000
z	0.000	0.000	2.953

<r²>	63.460
(<r²>)^1/2	7.966

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

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