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	hartrees
Energy at 0K	-202.916161
Energy at 298.15K	-202.920620
HF Energy	-202.916161
Nuclear repulsion energy	106.688854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3063	3.30
2	A'	2968	2908	42.59
3	A'	2182	2138	332.55
4	A'	1470	1441	24.25
5	A'	1438	1409	4.98
6	A'	1374	1346	44.94
7	A'	1123	1100	14.14
8	A'	903	885	9.53
9	A'	592	580	13.61
10	A'	242	237	9.63
11	A"	3041	2980	20.75
12	A"	1475	1445	15.63
13	A"	1088	1066	0.73
14	A"	477	467	8.63
15	A"	103	101	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	-0.719	0.000
N2	0.000	-0.688	0.000
N3	0.633	0.371	0.000
N4	1.398	1.255	0.000
H5	-1.749	-1.776	0.000
H6	-1.880	-0.236	0.898
H7	-1.880	-0.236	-0.898

	C1	N2	N3	N4	H5	H6	H7
C1		1.4523	2.3528	3.4670	1.0980	1.1063	1.1063
N2	1.4523		1.2335	2.3935	2.0602	2.1322	2.1322
N3	2.3528	1.2335		1.1692	3.2071	2.7372	2.7372
N4	3.4670	2.3935	1.1692		4.3697	3.7119	3.7119
H5	1.0980	2.0602	3.2071	4.3697		1.7878	1.7878
H6	1.1063	2.1322	2.7372	3.7119	1.7878		1.7969
H7	1.1063	2.1322	2.7372	3.7119	1.7878	1.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	122.117	N2	C1	H5	106.947
N2	C1	H6	112.184	N2	C1	H7	112.184
N2	N3	N4	170.003	H5	C1	H6	108.392
H5	C1	H7	108.392	H6	C1	H7	108.603

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

using model chemistry: LSDA/6-31G

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	-0.402
2	N	-0.176
3	N	0.066
4	N	-0.114
5	H	0.221
6	H	0.202
7	H	0.202

	x	y	z	Total
	-2.926	-0.713	0.000	3.011
CHELPG
AIM
ESP

	x	y	z
x	5.636	2.516	0.000
y	2.516	5.476	0.000
z	0.000	0.000	2.662

<r²>	77.560
(<r²>)^1/2	8.807

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

using model chemistry: LSDA/6-31G

States and conformations

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