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	hartrees
Energy at 0K	-204.024902
Energy at 298.15K	-204.029539
HF Energy	-204.024902
Nuclear repulsion energy	108.777607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3055	8.25
2	A'	3047	2918	40.38
3	A'	2314	2216	478.22
4	A'	1494	1431	18.85
5	A'	1450	1389	2.63
6	A'	1380	1321	123.01
7	A'	1151	1102	11.90
8	A'	956	916	19.46
9	A'	688	659	8.44
10	A'	248	238	6.17
11	A"	3119	2987	24.21
12	A"	1495	1431	6.29
13	A"	1109	1062	0.19
14	A"	608	582	10.64
15	A"	104	100	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.067	-1.555	0.000
N2	0.679	-0.298	0.000
N3	0.000	0.718	0.000
N4	-0.520	1.722	0.000
H5	0.670	-2.355	0.000
H6	-0.693	-1.654	0.890
H7	-0.693	-1.654	-0.890

	C1	N2	N3	N4	H5	H6	H7
C1		1.4615	2.2746	3.3086	1.0867	1.0934	1.0934
N2	1.4615		1.2228	2.3495	2.0563	2.1248	2.1248
N3	2.2746	1.2228		1.1304	3.1452	2.6273	2.6273
N4	3.3086	2.3495	1.1304		4.2468	3.4961	3.4961
H5	1.0867	2.0563	3.1452	4.2468		1.7723	1.7723
H6	1.0934	2.1248	2.6273	3.4961	1.7723		1.7807
H7	1.0934	2.1248	2.6273	3.4961	1.7723	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.573	N2	C1	H5	106.679
N2	C1	H6	111.737	N2	C1	H7	111.737
N2	N3	N4	173.634	H5	C1	H6	108.770
H5	C1	H7	108.770	H6	C1	H7	109.044

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.320
2	N	-0.300
3	N	0.430
4	N	-0.275
5	H	0.164
6	H	0.150
7	H	0.150

	x	y	z	Total
	-0.625	-2.129	0.000	2.219
CHELPG
AIM
ESP

	x	y	z
x	3.840	-1.228	0.000
y	-1.228	7.273	0.000
z	0.000	0.000	3.128

<r²>	73.328
(<r²>)^1/2	8.563

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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