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	hartrees
Energy at 0K	-203.913260
Energy at 298.15K	-203.917862
HF Energy	-203.689679
Nuclear repulsion energy	107.382453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3055	9.26
2	A'	3043	2914	47.26
3	A'	2208	2114	370.65
4	A'	1483	1421	14.63
5	A'	1438	1377	15.64
6	A'	1337	1280	98.00
7	A'	1145	1096	14.08
8	A'	935	896	17.88
9	A'	660	632	9.99
10	A'	244	233	7.02
11	A"	3117	2985	29.71
12	A"	1483	1420	6.58
13	A"	1102	1055	0.27
14	A"	556	532	9.48
15	A"	117	112	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.081	-1.574	0.000
N2	0.681	-0.314	0.000
N3	0.000	0.720	0.000
N4	-0.501	1.759	0.000
H5	0.655	-2.385	0.000
H6	-0.714	-1.667	0.898
H7	-0.714	-1.667	-0.898

	C1	N2	N3	N4	H5	H6	H7
C1		1.4729	2.2954	3.3590	1.0956	1.1028	1.1028
N2	1.4729		1.2383	2.3863	2.0714	2.1415	2.1415
N3	2.2954	1.2383		1.1533	3.1735	2.6488	2.6488
N4	3.3590	2.3863	1.1533		4.3021	3.5482	3.5482
H5	1.0956	2.0714	3.1735	4.3021		1.7880	1.7880
H6	1.1028	2.1415	2.6488	3.5482	1.7880		1.7966
H7	1.1028	2.1415	2.6488	3.5482	1.7880	1.7966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.428	N2	C1	H5	106.579
N2	C1	H6	111.690	N2	C1	H7	111.690
N2	N3	N4	172.377	H5	C1	H6	108.847
H5	C1	H7	108.847	H6	C1	H7	109.089

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

using model chemistry: B2PLYP/cc-pVDZ

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	0.059
2	N	-0.280
3	N	0.237
4	N	-0.162
5	H	0.055
6	H	0.046
7	H	0.046

	x	y	z	Total
	-0.655	-2.168	0.000	2.265
CHELPG
AIM
ESP

	x	y	z
x	3.623	-1.315	0.000
y	-1.315	7.366	0.000
z	0.000	0.000	2.822

<r²>	75.044
(<r²>)^1/2	8.663

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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