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	hartrees
Energy at 0K	-202.894457
Energy at 298.15K	-202.898905
HF Energy	-202.894457
Nuclear repulsion energy	104.834397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3069	11.28
2	A'	2964	2947	37.17
3	A'	1918	1908	211.16
4	A'	1520	1512	14.19
5	A'	1433	1425	17.75
6	A'	1147	1141	86.39
7	A'	1100	1094	1.51
8	A'	774	770	5.01
9	A'	618	615	13.09
10	A'	240	238	6.58
11	A"	3018	3002	32.37
12	A"	1521	1512	7.66
13	A"	1064	1059	0.38
14	A"	486	484	5.50
15	A"	118	117	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.137	-1.622	0.000
N2	0.685	-0.342	0.000
N3	0.000	0.735	0.000
N4	-0.433	1.830	0.000
H5	0.596	-2.438	0.000
H6	-0.768	-1.697	0.901
H7	-0.768	-1.697	-0.901

	C1	N2	N3	N4	H5	H6	H7
C1		1.5215	2.3610	3.4654	1.0969	1.1028	1.1028
N2	1.5215		1.2758	2.4429	2.0986	2.1819	2.1819
N3	2.3610	1.2758		1.1781	3.2287	2.7052	2.7052
N4	3.4654	2.4429	1.1781		4.3912	3.6565	3.6565
H5	1.0969	2.0986	3.2287	4.3912		1.7950	1.7950
H6	1.1028	2.1819	2.7052	3.6565	1.7950		1.8023
H7	1.1028	2.1819	2.7052	3.6565	1.7950	1.8023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	114.858	N2	C1	H5	105.393
N2	C1	H6	111.498	N2	C1	H7	111.498
N2	N3	N4	169.115	H5	C1	H6	109.371
H5	C1	H7	109.371	H6	C1	H7	109.603

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

using model chemistry: BLYP/3-21G

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	-0.397
2	N	-0.215
3	N	0.038
4	N	-0.056
5	H	0.221
6	H	0.205
7	H	0.205

	x	y	z	Total
	-0.869	-2.314	0.000	2.472
CHELPG
AIM
ESP

	x	y	z
x	3.087	-1.135	0.000
y	-1.135	7.221	0.000
z	0.000	0.000	2.336

<r²>	78.120
(<r²>)^1/2	8.839

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

using model chemistry: BLYP/3-21G

States and conformations

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