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	hartrees
Energy at 0K	-203.936713
Energy at 298.15K	-203.941376
HF Energy	-203.936713
Nuclear repulsion energy	108.930898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3046	7.00
2	A'	3030	2914	43.60
3	A'	2296	2207	578.65
4	A'	1488	1431	22.20
5	A'	1445	1390	2.16
6	A'	1377	1324	133.14
7	A'	1149	1104	11.84
8	A'	953	916	19.16
9	A'	692	665	8.83
10	A'	251	242	6.16
11	A"	3095	2976	24.06
12	A"	1491	1433	8.68
13	A"	1107	1065	0.36
14	A"	608	585	6.45
15	A"	111	107	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.064	-1.555	0.000
N2	0.677	-0.296	0.000
N3	0.000	0.719	0.000
N4	-0.521	1.718	0.000
H5	0.673	-2.354	0.000
H6	-0.690	-1.653	0.891
H7	-0.690	-1.653	-0.891

	C1	N2	N3	N4	H5	H6	H7
C1		1.4613	2.2750	3.3052	1.0865	1.0935	1.0935
N2	1.4613		1.2200	2.3438	2.0579	2.1229	2.1229
N3	2.2750	1.2200		1.1272	3.1454	2.6265	2.6265
N4	3.3052	2.3438	1.1272		4.2434	3.4916	3.4916
H5	1.0865	2.0579	3.1454	4.2434		1.7724	1.7724
H6	1.0935	2.1229	2.6265	3.4916	1.7724		1.7827
H7	1.0935	2.1229	2.6265	3.4916	1.7724	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.798	N2	C1	H5	106.824
N2	C1	H6	111.580	N2	C1	H7	111.580
N2	N3	N4	173.833	H5	C1	H6	108.782
H5	C1	H7	108.782	H6	C1	H7	109.196

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	-0.567
2	N	-0.681
3	N	1.151
4	N	-0.735
5	H	0.334
6	H	0.249
7	H	0.249

	x	y	z	Total
	-0.621	-2.188	0.000	2.275
CHELPG
AIM
ESP

	x	y	z
x	4.801	-1.249	0.000
y	-1.249	8.223	0.000
z	0.000	0.000	4.038

<r²>	73.571
(<r²>)^1/2	8.577

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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