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	hartrees
Energy at 0K	-203.870788
Energy at 298.15K	-203.875316
HF Energy	-203.870788
Nuclear repulsion energy	107.054231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3057	9.29
2	A'	2969	2920	46.35
3	A'	2209	2173	353.69
4	A'	1473	1449	15.69
5	A'	1425	1401	8.71
6	A'	1331	1309	81.58
7	A'	1121	1102	11.26
8	A'	910	895	15.88
9	A'	645	634	9.88
10	A'	239	236	6.64
11	A"	3032	2982	28.00
12	A"	1474	1449	6.92
13	A"	1082	1064	0.01
14	A"	547	538	9.66
15	A"	105	103	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	-1.584	0.000
N2	0.668	-0.320	0.000
N3	0.000	0.724	0.000
N4	-0.481	1.777	0.000
H5	0.658	-2.391	0.000
H6	-0.721	-1.685	0.900
H7	-0.721	-1.685	-0.900

	C1	N2	N3	N4	H5	H6	H7
C1		1.4729	2.3099	3.3848	1.0984	1.1055	1.1055
N2	1.4729		1.2391	2.3914	2.0714	2.1458	2.1458
N3	2.3099	1.2391		1.1582	3.1838	2.6710	2.6710
N4	3.3848	2.3914	1.1582		4.3215	3.5858	3.5858
H5	1.0984	2.0714	3.1838	4.3215		1.7919	1.7919
H6	1.1055	2.1458	2.6710	3.5858	1.7919		1.7999
H7	1.1055	2.1458	2.6710	3.5858	1.7919	1.7999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.537	N2	C1	H5	106.426
N2	C1	H6	111.867	N2	C1	H7	111.867
N2	N3	N4	171.930	H5	C1	H6	108.789
H5	C1	H7	108.789	H6	C1	H7	108.992

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

using model chemistry: PBEPBEultrafine/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	-0.362
2	N	-0.318
3	N	0.371
4	N	-0.258
5	H	0.198
6	H	0.184
7	H	0.184

	x	y	z	Total
	-0.644	-2.373	0.000	2.458
CHELPG
AIM
ESP

	x	y	z
x	3.616	-1.264	0.000
y	-1.264	7.462	0.000
z	0.000	0.000	2.854

<r²>	75.622
(<r²>)^1/2	8.696

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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