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	hartrees
Energy at 0K	-313.538593
Energy at 298.15K	-313.545700
HF Energy	-313.538593
Nuclear repulsion energy	228.006871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3532	3503	38.57
2	A	3520	3492	22.72
3	A	3427	3399	15.58
4	A	1638	1625	101.05
5	A	1559	1546	143.95
6	A	1429	1418	20.61
7	A	1321	1311	5.71
8	A	1207	1197	15.51
9	A	1093	1084	9.29
10	A	1057	1048	6.06
11	A	1019	1010	19.76
12	A	950	943	8.38
13	A	918	911	19.94
14	A	737	731	114.12
15	A	703	697	2.31
16	A	685	679	7.98
17	A	644	639	188.94
18	A	430	427	77.56
19	A	366	363	9.96
20	A	289	286	6.13
21	A	273	271	48.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.630	-0.046	-0.006
H2	0.006	2.033	-0.088
N3	0.203	1.038	-0.006
N4	1.504	0.579	0.007
N5	1.429	-0.708	0.010
N6	0.121	-1.145	0.011
H7	-2.469	0.712	0.507
H8	-2.441	-0.909	0.029
N9	-2.016	0.012	-0.080

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1750	1.3670	2.2242	2.1629	1.3313	2.0544	2.0068	1.3893
H2	2.1750		1.0169	2.0899	3.0897	3.1815	2.8672	3.8280	2.8583
N3	1.3670	1.0169		1.3805	2.1340	2.1852	2.7400	3.2838	2.4456
N4	2.2242	2.0899	1.3805		1.2896	2.2113	4.0071	4.2173	3.5670
N5	2.1629	3.0897	2.1340	1.2896		1.3796	4.1785	3.8758	3.5207
N6	1.3313	3.1815	2.1852	2.2113	1.3796		3.2256	2.5731	2.4317
H7	2.0544	2.8672	2.7400	4.0071	4.1785	3.2256		1.6906	1.0198
H8	2.0068	3.8280	3.2838	4.2173	3.8758	2.5731	1.6906		1.0202
N9	1.3893	2.8583	2.4456	3.5670	3.5207	2.4317	1.0198	1.0202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.114	C1	N3	N4	108.100
C1	N6	N5	105.838	C1	N9	H7	116.182
C1	N9	H8	111.885	H2	N3	N4	120.566
N3	C1	N6	108.157	N3	C1	N9	125.068
N3	N4	N5	106.065	N4	N5	N6	111.836
N6	C1	N9	126.698	H7	N9	H8	111.928

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

using model chemistry: BLYP/6-31G*

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	0.679
2	H	0.327
3	N	-0.448
4	N	-0.052
5	N	-0.089
6	N	-0.362
7	H	0.317
8	H	0.337
9	N	-0.710

	x	y	z	Total
	-4.899	3.399	1.008	6.047
CHELPG
AIM
ESP

	x	y	z
x	8.296	-0.051	-0.069
y	-0.051	6.514	0.078
z	-0.069	0.078	2.828

<r²>	122.959
(<r²>)^1/2	11.089

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

using model chemistry: BLYP/6-31G*

States and conformations

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