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	hartrees
Energy at 0K	-201.379493
Energy at 298.15K	-201.383770
HF Energy	-201.379493
Nuclear repulsion energy	102.967864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3098	1.15
2	A'	3299	2920	1.34
3	A'	2128	1883	47.86
4	A'	1646	1457	9.26
5	A'	1543	1366	13.10
6	A'	1209	1070	52.02
7	A'	1185	1049	1.43
8	A'	921	815	3.12
9	A'	605	536	4.21
10	A'	232	205	4.25
11	A"	3464	3065	0.80
12	A"	1647	1457	6.67
13	A"	1121	992	0.13
14	A"	421	372	4.41
15	A"	142	125	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.195	-1.606	0.000
N2	0.735	-0.387	0.000
N3	0.000	0.718	0.000
N4	-0.397	1.868	0.000
H5	0.472	-2.482	0.000
H6	-0.833	-1.636	0.903
H7	-0.833	-1.636	-0.903

	C1	N2	N3	N4	H5	H6	H7
C1		1.5330	2.3316	3.4793	1.1020	1.1055	1.1055
N2	1.5330		1.3275	2.5238	2.1113	2.1987	2.1987
N3	2.3316	1.3275		1.2168	3.2348	2.6554	2.6554
N4	3.4793	2.5238	1.2168		4.4363	3.6449	3.6449
H5	1.1020	2.1113	3.2348	4.4363		1.7983	1.7983
H6	1.1055	2.1987	2.6554	3.6449	1.7983		1.8052
H7	1.1055	2.1987	2.6554	3.6449	1.7983	1.8052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.984	N2	C1	H5	105.328
N2	C1	H6	111.861	N2	C1	H7	111.861
N2	N3	N4	165.428	H5	C1	H6	109.100
H5	C1	H7	109.100	H6	C1	H7	109.458

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

using model chemistry: B3PW91/STO-3G

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	-0.164
2	N	-0.135
3	N	0.035
4	N	-0.038
5	H	0.107
6	H	0.098
7	H	0.098

	x	y	z	Total
	-0.949	-1.737	0.000	1.980
CHELPG
AIM
ESP

	x	y	z
x	1.809	-0.861	0.000
y	-0.861	5.203	0.000
z	0.000	0.000	1.248

<r²>	78.246
(<r²>)^1/2	8.846

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

using model chemistry: B3PW91/STO-3G

States and conformations

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