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	hartrees
Energy at 0K	-204.043343
Energy at 298.15K	-204.047949
HF Energy	-204.043343
Nuclear repulsion energy	108.011075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3060	8.13
2	A'	3025	2918	46.66
3	A'	2270	2190	531.63
4	A'	1465	1413	22.34
5	A'	1423	1373	1.85
6	A'	1361	1313	119.52
7	A'	1135	1095	12.87
8	A'	943	910	17.34
9	A'	664	641	9.29
10	A'	246	238	6.08
11	A"	3099	2989	25.75
12	A"	1464	1413	8.31
13	A"	1090	1051	0.29
14	A"	569	549	5.55
15	A"	108	104	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.074	-1.568	0.000
N2	0.676	-0.307	0.000
N3	0.000	0.721	0.000
N4	-0.508	1.743	0.000
H5	0.668	-2.371	0.000
H6	-0.703	-1.664	0.898
H7	-0.703	-1.664	-0.898

	C1	N2	N3	N4	H5	H6	H7
C1		1.4677	2.2906	3.3397	1.0935	1.1006	1.1006
N2	1.4677		1.2307	2.3675	2.0644	2.1335	2.1335
N3	2.2906	1.2307		1.1411	3.1638	2.6441	2.6441
N4	3.3397	2.3675	1.1411		4.2792	3.5292	3.5292
H5	1.0935	2.0644	3.1638	4.2792		1.7852	1.7852
H6	1.1006	2.1335	2.6441	3.5292	1.7852		1.7958
H7	1.1006	2.1335	2.6441	3.5292	1.7852	1.7958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.909	N2	C1	H5	106.500
N2	C1	H6	111.549	N2	C1	H7	111.549
N2	N3	N4	173.073	H5	C1	H6	108.901
H5	C1	H7	108.901	H6	C1	H7	109.341

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

using model chemistry: B3PW91/aug-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	0.764
2	N	-0.474
3	N	0.649
4	N	-0.558
5	H	-0.220
6	H	-0.080
7	H	-0.080

	x	y	z	Total
	-0.634	-2.258	0.000	2.345
CHELPG
AIM
ESP

	x	y	z
x	4.778	-1.267	0.000
y	-1.267	8.402	0.000
z	0.000	0.000	4.027

<r²>	74.611
(<r²>)^1/2	8.638

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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