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	hartrees
Energy at 0K	-202.934055
Energy at 298.15K	-202.938817
HF Energy	-202.934055
Nuclear repulsion energy	110.226668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	2998	18.50
2	A'	3155	2867	55.57
3	A'	2458	2233	845.10
4	A'	1610	1463	18.29
5	A'	1582	1437	12.45
6	A'	1369	1244	352.90
7	A'	1257	1142	9.97
8	A'	1001	910	32.97
9	A'	727	660	8.33
10	A'	268	244	4.99
11	A"	3209	2916	51.43
12	A"	1617	1469	7.49
13	A"	1210	1099	2.26
14	A"	608	552	25.10
15	A"	125	113	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.056	-1.527	0.000
N2	0.706	-0.276	0.000
N3	0.000	0.721	0.000
N4	-0.559	1.659	0.000
H5	0.666	-2.327	0.000
H6	-0.679	-1.621	0.884
H7	-0.679	-1.621	-0.884

	C1	N2	N3	N4	H5	H6	H7
C1		1.4653	2.2487	3.2259	1.0776	1.0859	1.0859
N2	1.4653		1.2213	2.3119	2.0516	2.1237	2.1237
N3	2.2487	1.2213		1.0924	3.1196	2.5934	2.5934
N4	3.2259	2.3119	1.0924		4.1702	3.3991	3.3991
H5	1.0776	2.0516	3.1196	4.1702		1.7581	1.7581
H6	1.0859	2.1237	2.5934	3.3991	1.7581		1.7686
H7	1.0859	2.1237	2.5934	3.3991	1.7581	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	113.337	N2	C1	H5	106.574
N2	C1	H6	111.840	N2	C1	H7	111.840
N2	N3	N4	175.468	H5	C1	H6	108.710
H5	C1	H7	108.710	H6	C1	H7	109.051

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

using model chemistry: HF/TZVP

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	-0.184
2	N	-0.487
3	N	0.636
4	N	-0.269
5	H	0.123
6	H	0.091
7	H	0.091

	x	y	z	Total
	-1.189	-1.662	0.000	2.043
CHELPG
AIM
ESP

	x	y	z
x	4.107	-1.560	0.000
y	-1.560	7.095	0.000
z	0.000	0.000	3.194

<r²>	71.852
(<r²>)^1/2	8.477

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

using model chemistry: HF/TZVP

States and conformations

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