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	hartrees
Energy at 0K	-203.089401
Energy at 298.15K	-203.093995
HF Energy	-203.089401
Nuclear repulsion energy	108.801296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	3055	2.39
2	A'	2943	2916	39.21
3	A'	2268	2247	496.23
4	A'	1430	1416	51.63
5	A'	1397	1384	7.46
6	A'	1366	1353	42.16
7	A'	1101	1090	12.70
8	A'	955	946	18.52
9	A'	668	661	9.79
10	A'	239	237	7.54
11	A"	3007	2979	14.78
12	A"	1420	1407	11.00
13	A"	1062	1052	0.01
14	A"	583	578	5.67
15	A"	107	106	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	-1.438	-0.616	0.000
N2	0.000	-0.716	0.000
N3	0.650	0.309	0.000
N4	1.363	1.196	0.000
H5	-1.839	-1.635	0.000
H6	-1.810	-0.094	0.897
H7	-1.810	-0.094	-0.897

	C1	N2	N3	N4	H5	H6	H7
C1		1.4412	2.2832	3.3355	1.0948	1.1023	1.1023
N2	1.4412		1.2136	2.3478	2.0558	2.1138	2.1138
N3	2.2832	1.2136		1.1379	3.1578	2.6492	2.6492
N4	3.3355	2.3478	1.1379		4.2736	3.5408	3.5408
H5	1.0948	2.0558	3.1578	4.2736		1.7825	1.7825
H6	1.1023	2.1138	2.6492	3.5408	1.7825		1.7931
H7	1.1023	2.1138	2.6492	3.5408	1.7825	1.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	118.387	N2	C1	H5	107.533
N2	C1	H6	111.725	N2	C1	H7	111.725
N2	N3	N4	173.563	H5	C1	H6	108.447
H5	C1	H7	108.447	H6	C1	H7	108.854

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

using model chemistry: LSDA/aug-cc-pVTZ

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	-0.471
2	N	-0.701
3	N	1.329
4	N	-0.901
5	H	0.279
6	H	0.232
7	H	0.232

	x	y	z	Total
	-2.442	-0.652	0.000	2.528
CHELPG
AIM
ESP

	x	y	z
x	6.990	2.193	0.000
y	2.193	6.529	0.000
z	0.000	0.000	4.208

<r²>	74.281
(<r²>)^1/2	8.619

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

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

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