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	hartrees
Energy at 0K	-204.102936
Energy at 298.15K	-204.107468
HF Energy	-204.102936
Nuclear repulsion energy	106.927520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3065	16.21
2	A'	2938	2930	56.32
3	A'	2134	2128	368.62
4	A'	1472	1468	14.89
5	A'	1425	1422	10.63
6	A'	1283	1280	91.42
7	A'	1122	1120	9.45
8	A'	868	866	15.97
9	A'	637	635	11.60
10	A'	241	241	6.29
11	A"	2990	2982	43.40
12	A"	1473	1470	7.55
13	A"	1082	1079	0.08
14	A"	537	535	8.76
15	A"	113	112	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	-1.593	0.000
N2	0.670	-0.315	0.000
N3	0.000	0.729	0.000
N4	-0.483	1.777	0.000
H5	0.655	-2.396	0.000
H6	-0.719	-1.691	0.898
H7	-0.719	-1.691	-0.898

	C1	N2	N3	N4	H5	H6	H7
C1		1.4855	2.3234	3.3924	1.0942	1.1017	1.1017
N2	1.4855		1.2411	2.3888	2.0802	2.1514	2.1514
N3	2.3234	1.2411		1.1535	3.1926	2.6794	2.6794
N4	3.3924	2.3888	1.1535		4.3246	3.5897	3.5897
H5	1.0942	2.0802	3.1926	4.3246		1.7865	1.7865
H6	1.1017	2.1514	2.6794	3.5897	1.7865		1.7958
H7	1.1017	2.1514	2.6794	3.5897	1.7865	1.7958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.600	N2	C1	H5	106.493
N2	C1	H6	111.654	N2	C1	H7	111.654
N2	N3	N4	172.044	H5	C1	H6	108.885
H5	C1	H7	108.885	H6	C1	H7	109.170

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

using model chemistry: BLYP/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	-0.487
2	N	-0.216
3	N	0.204
4	N	-0.154
5	H	0.228
6	H	0.213
7	H	0.213

	x	y	z	Total
	-0.649	-2.340	0.000	2.428
CHELPG
AIM
ESP

	x	y	z
x	3.820	-1.286	0.000
y	-1.286	7.748	0.000
z	0.000	0.000	3.012

<r²>	76.128
(<r²>)^1/2	8.725

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

using model chemistry: BLYP/6-311G*

States and conformations

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