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	hartrees
Energy at 0K	-311.842705
Energy at 298.15K	-311.849771
Nuclear repulsion energy	226.361016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3687	3547	58.41
2	A	3603	3466	61.85
3	A	3572	3436	78.57
4	A	1692	1628	173.06
5	A	1622	1560	214.90
6	A	1402	1349	22.38
7	A	1317	1267	3.45
8	A	1093	1052	1.95
9	A	1068	1027	18.98
10	A	1032	992	3.26
11	A	1014	975	16.73
12	A	897	863	19.87
13	A	823	791	19.52
14	A	759	730	27.70
15	A	729	701	2.18
16	A	652	628	4.06
17	A	552	531	271.00
18	A	479	461	174.09
19	A	375	360	3.09
20	A	310	299	10.84
21	A	253	244	80.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.638	-0.039	0.000
H2	0.033	2.044	0.002
N3	-0.171	1.054	-0.000
N4	-1.538	0.598	-0.000
N5	-1.452	-0.721	0.000
N6	-0.098	-1.164	0.000
H7	2.526	0.840	-0.001
H8	2.478	-0.903	-0.001
N9	1.992	-0.016	0.000

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1693	1.3601	2.2676	2.1984	1.3445	2.0825	2.0326	1.3534
H2	2.1693		1.0109	2.1349	3.1385	3.2108	2.7686	3.8291	2.8423
N3	1.3601	1.0109		1.4407	2.1888	2.2193	2.7057	3.2936	2.4127
N4	2.2676	2.1349	1.4407		1.3223	2.2759	4.0711	4.2876	3.5824
N5	2.1984	3.1385	2.1888	1.3223		1.4243	4.2731	3.9343	3.5146
N6	1.3445	3.2108	2.2193	2.2759	1.4243		3.3019	2.5897	2.3842
H7	2.0825	2.7686	2.7057	4.0711	4.2731	3.3019		1.7430	1.0091
H8	2.0326	3.8291	3.2936	4.2876	3.9343	2.5897	1.7430		1.0115
N9	1.3534	2.8423	2.4127	3.5824	3.5146	2.3842	1.0091	1.0115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.834	C1	N3	N4	108.082
C1	N6	N5	105.080	C1	N9	H7	122.979
C1	N9	H8	117.798	H2	N3	N4	120.084
N3	C1	N6	110.281	N3	C1	N9	125.532
N3	N4	N5	104.696	N4	N5	N6	111.862
N6	C1	N9	124.187	H7	N9	H8	119.223

All results from a given calculation for CH₃N₅ (5-Aminotetrazole)

using model chemistry: B3LYP/3-21G*

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	0.898
2	H	0.345
3	N	-0.584
4	N	-0.049
5	N	-0.083
6	N	-0.403
7	H	0.320
8	H	0.343
9	N	-0.787

	x	y	z	Total
	5.852	3.877	0.001	7.019
CHELPG
AIM
ESP

	x	y	z
x	7.398	0.006	0.000
y	0.006	5.735	0.001
z	0.000	0.001	1.756

<r²>	123.898
(<r²>)^1/2	11.131

All results from a given calculation for CH3N5 (5-Aminotetrazole)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for CH₃N₅ (5-Aminotetrazole)