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	hartrees
Energy at 0K	-202.887619
Energy at 298.15K	-202.892399
HF Energy	-202.887619
Nuclear repulsion energy	109.715652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	3011	17.91
2	A'	3166	2874	53.49
3	A'	2477	2249	736.96
4	A'	1592	1446	17.71
5	A'	1557	1414	10.51
6	A'	1390	1262	297.48
7	A'	1249	1134	16.24
8	A'	1018	924	30.16
9	A'	740	672	7.73
10	A'	277	251	4.90
11	A"	3232	2935	51.89
12	A"	1594	1448	6.42
13	A"	1195	1085	1.77
14	A"	670	609	22.35
15	A"	107	97	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.055	-1.530	0.000
N2	0.709	-0.280	0.000
N3	0.000	0.721	0.000
N4	-0.563	1.668	0.000
H5	0.672	-2.336	0.000
H6	-0.683	-1.626	0.890
H7	-0.683	-1.626	-0.890

	C1	N2	N3	N4	H5	H6	H7
C1		1.4651	2.2519	3.2381	1.0857	1.0936	1.0936
N2	1.4651		1.2268	2.3264	2.0568	2.1312	2.1312
N3	2.2519	1.2268		1.1015	3.1305	2.6014	2.6014
N4	3.2381	2.3264	1.1015		4.1904	3.4142	3.4142
H5	1.0857	2.0568	3.1305	4.1904		1.7701	1.7701
H6	1.0936	2.1312	2.6014	3.4142	1.7701		1.7803
H7	1.0936	2.1312	2.6014	3.4142	1.7701	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	113.257	N2	C1	H5	106.524
N2	C1	H6	111.977	N2	C1	H7	111.977
N2	N3	N4	175.413	H5	C1	H6	108.633
H5	C1	H7	108.633	H6	C1	H7	108.971

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

using model chemistry: HF/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	0.104
2	N	-0.414
3	N	0.340
4	N	-0.166
5	H	0.057
6	H	0.040
7	H	0.040

	x	y	z	Total
	-1.058	-1.582	0.000	1.903
CHELPG
AIM
ESP

	x	y	z
x	3.624	-1.392	0.000
y	-1.392	6.780	0.000
z	0.000	0.000	2.729

<r²>	72.113
(<r²>)^1/2	8.492

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

using model chemistry: HF/cc-pVDZ

States and conformations

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