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	hartrees
Energy at 0K	-203.884685
Energy at 298.15K	-203.889222
HF Energy	-203.884685
Nuclear repulsion energy	107.055758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	3077	7.33
2	A'	2943	2926	49.79
3	A'	2207	2194	342.20
4	A'	1416	1408	18.46
5	A'	1378	1370	4.14
6	A'	1326	1319	82.10
7	A'	1096	1090	12.79
8	A'	915	910	16.65
9	A'	645	641	9.49
10	A'	240	239	6.39
11	A"	3013	2995	27.73
12	A"	1413	1405	6.82
13	A"	1049	1043	0.00
14	A"	547	544	9.21
15	A"	105	104	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.086	-1.582	0.000
N2	0.669	-0.319	0.000
N3	0.000	0.723	0.000
N4	-0.482	1.776	0.000
H5	0.659	-2.396	0.000
H6	-0.725	-1.685	0.904
H7	-0.725	-1.685	-0.904

	C1	N2	N3	N4	H5	H6	H7
C1		1.4708	2.3066	3.3807	1.1041	1.1120	1.1120
N2	1.4708		1.2386	2.3902	2.0770	2.1507	2.1507
N3	2.3066	1.2386		1.1575	3.1885	2.6730	2.6730
N4	3.3807	2.3902	1.1575		4.3253	3.5855	3.5855
H5	1.1041	2.0770	3.1885	4.3253		1.7996	1.7996
H6	1.1120	2.1507	2.6730	3.5855	1.7996		1.8086
H7	1.1120	2.1507	2.6730	3.5855	1.7996	1.8086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	116.453	N2	C1	H5	106.668
N2	C1	H6	112.011	N2	C1	H7	112.011
N2	N3	N4	171.936	H5	C1	H6	108.598
H5	C1	H7	108.598	H6	C1	H7	108.831

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

using model chemistry: PBEPBEultrafine/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	0.022
2	N	-0.263
3	N	0.267
4	N	-0.192
5	H	0.060
6	H	0.053
7	H	0.053

	x	y	z	Total
	-0.567	-2.225	0.000	2.296
CHELPG
AIM
ESP

	x	y	z
x	3.648	-1.208	0.000
y	-1.208	7.607	0.000
z	0.000	0.000	2.904

<r²>	75.561
(<r²>)^1/2	8.693

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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