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	hartrees
Energy at 0K	-313.647347
Energy at 298.15K	-313.654633
HF Energy	-313.647347
Nuclear repulsion energy	230.565368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3661	3523	41.21
2	A	3652	3515	70.53
3	A	3553	3420	31.88
4	A	1673	1610	204.18
5	A	1614	1553	109.46
6	A	1485	1430	27.50
7	A	1387	1335	16.21
8	A	1287	1238	12.50
9	A	1138	1095	11.72
10	A	1097	1056	10.29
11	A	1057	1018	14.98
12	A	1014	976	22.07
13	A	1001	964	4.01
14	A	740	712	29.45
15	A	727	700	1.51
16	A	706	680	4.96
17	A	632	608	273.14
18	A	493	475	75.49
19	A	380	366	6.62
20	A	304	292	4.29
21	A	268	258	47.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.623	-0.046	-0.004
H2	0.004	2.018	-0.088
N3	0.201	1.030	-0.007
N4	1.488	0.576	0.007
N5	1.417	-0.701	0.009
N6	0.123	-1.137	0.011
H7	-2.451	0.709	0.499
H8	-2.425	-0.904	0.024
N9	-1.999	0.010	-0.079

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1582	1.3550	2.2007	2.1429	1.3214	2.0403	1.9961	1.3798
H2	2.1582		1.0101	2.0718	3.0658	3.1582	2.8429	3.8010	2.8361
N3	1.3550	1.0101		1.3657	2.1163	2.1685	2.7180	3.2612	2.4261
N4	2.2007	2.0718	1.3657		1.2786	2.1902	3.9718	4.1836	3.5343
N5	2.1429	3.0658	2.1163	1.2786		1.3660	4.1460	3.8477	3.4912
N6	1.3214	3.1582	2.1685	2.1902	1.3660		3.2042	2.5582	2.4139
H7	2.0403	2.8429	2.7180	3.9718	4.1460	3.2042		1.6817	1.0129
H8	1.9961	3.8010	3.2612	4.1836	3.8477	2.5582	1.6817		1.0135
N9	1.3798	2.8361	2.4261	3.5343	3.4912	2.4139	1.0129	1.0135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.163	C1	N3	N4	107.974
C1	N6	N5	105.750	C1	N9	H7	116.177
C1	N9	H8	112.126	H2	N3	N4	120.651
N3	C1	N6	108.228	N3	C1	N9	125.026
N3	N4	N5	106.268	N4	N5	N6	111.776
N6	C1	N9	126.652	H7	N9	H8	112.169

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

using model chemistry: TPSSh/6-31+G**

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	0.304
2	H	0.339
3	N	-0.350
4	N	-0.033
5	N	-0.080
6	N	-0.236
7	H	0.307
8	H	0.336
9	N	-0.586

	x	y	z	Total
	-5.133	3.654	0.943	6.371
CHELPG
AIM
ESP

	x	y	z
x	9.140	0.007	0.034
y	0.007	7.443	-0.003
z	0.034	-0.003	4.465

<r²>	121.470
(<r²>)^1/2	11.021

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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