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	hartrees
Energy at 0K	-204.085068
Energy at 298.15K	-204.089707
HF Energy	-204.085068
Nuclear repulsion energy	108.715120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3041	13.09
2	A'	3042	2903	52.11
3	A'	2308	2202	511.72
4	A'	1515	1446	22.32
5	A'	1473	1405	4.99
6	A'	1387	1324	119.31
7	A'	1166	1113	11.17
8	A'	956	912	20.01
9	A'	680	649	9.69
10	A'	250	239	6.71
11	A"	3106	2965	38.03
12	A"	1518	1449	9.40
13	A"	1124	1073	0.12
14	A"	588	562	12.40
15	A"	110	105	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.069	-1.559	0.000
N2	0.673	-0.301	0.000
N3	0.000	0.720	0.000
N4	-0.510	1.729	0.000
H5	0.667	-2.358	0.000
H6	-0.696	-1.660	0.891
H7	-0.696	-1.660	-0.891

	C1	N2	N3	N4	H5	H6	H7
C1		1.4612	2.2798	3.3172	1.0865	1.0939	1.0939
N2	1.4612		1.2226	2.3494	2.0574	2.1256	2.1256
N3	2.2798	1.2226		1.1307	3.1492	2.6350	2.6350
N4	3.3172	2.3494	1.1307		4.2529	3.5092	3.5092
H5	1.0865	2.0574	3.1492	4.2529		1.7714	1.7714
H6	1.0939	2.1256	2.6350	3.5092	1.7714		1.7817
H7	1.0939	2.1256	2.6350	3.5092	1.7714	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.026	N2	C1	H5	106.794
N2	C1	H6	111.780	N2	C1	H7	111.780
N2	N3	N4	173.405	H5	C1	H6	108.664
H5	C1	H7	108.664	H6	C1	H7	109.048

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

using model chemistry: mPW1PW91/6-311G*

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	-0.538
2	N	-0.284
3	N	0.284
4	N	-0.183
5	H	0.250
6	H	0.235
7	H	0.235

	x	y	z	Total
	-0.750	-2.212	0.000	2.335
CHELPG
AIM
ESP

	x	y	z
x	3.759	-1.363	0.000
y	-1.363	7.305	0.000
z	0.000	0.000	2.906

<r²>	73.737
(<r²>)^1/2	8.587

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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