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	hartrees
Energy at 0K	-204.037533
Energy at 298.15K	-204.042147
HF Energy	-204.037533
Nuclear repulsion energy	108.335621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3042	9.50
2	A'	3064	2906	43.75
3	A'	2322	2202	480.50
4	A'	1526	1447	18.23
5	A'	1481	1404	6.86
6	A'	1390	1318	117.31
7	A'	1166	1106	11.32
8	A'	958	909	19.24
9	A'	678	643	9.33
10	A'	249	236	6.67
11	A"	3133	2971	28.41
12	A"	1528	1449	7.65
13	A"	1127	1068	0.05
14	A"	589	559	13.37
15	A"	103	98	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.072	-1.562	0.000
N2	0.677	-0.304	0.000
N3	0.000	0.720	0.000
N4	-0.512	1.736	0.000
H5	0.667	-2.362	0.000
H6	-0.699	-1.662	0.892
H7	-0.699	-1.662	-0.892

	C1	N2	N3	N4	H5	H6	H7
C1		1.4637	2.2825	3.3269	1.0887	1.0956	1.0956
N2	1.4637		1.2277	2.3614	2.0575	2.1295	2.1295
N3	2.2825	1.2277		1.1378	3.1527	2.6374	2.6374
N4	3.3269	2.3614	1.1378		4.2638	3.5178	3.5178
H5	1.0887	2.0575	3.1527	4.2638		1.7757	1.7757
H6	1.0956	2.1295	2.6374	3.5178	1.7757		1.7843
H7	1.0956	2.1295	2.6374	3.5178	1.7757	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.730	N2	C1	H5	106.510
N2	C1	H6	111.818	N2	C1	H7	111.818
N2	N3	N4	173.228	H5	C1	H6	108.770
H5	C1	H7	108.770	H6	C1	H7	109.046

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

using model chemistry: mPW1PW91/6-31G*

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	-0.381
2	N	-0.361
3	N	0.406
4	N	-0.265
5	H	0.212
6	H	0.194
7	H	0.194

	x	y	z	Total
	-0.756	-2.239	0.000	2.364
CHELPG
AIM
ESP

	x	y	z
x	3.597	-1.342	0.000
y	-1.342	7.121	0.000
z	0.000	0.000	2.788

<r²>	73.946
(<r²>)^1/2	8.599

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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