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	hartrees
Energy at 0K	-313.530837
Energy at 298.15K	-313.538203
HF Energy	-313.530837
Nuclear repulsion energy	231.860651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3734	3557	53.97
2	A	3724	3548	95.66
3	A	3622	3450	45.89
4	A	1703	1622	329.66
5	A	1636	1559	27.63
6	A	1527	1455	32.58
7	A	1436	1368	18.57
8	A	1332	1268	8.04
9	A	1178	1123	14.54
10	A	1120	1067	9.43
11	A	1090	1038	8.15
12	A	1068	1017	30.50
13	A	1034	985	0.94
14	A	756	721	20.31
15	A	747	711	0.84
16	A	723	689	3.16
17	A	623	593	291.42
18	A	520	495	74.84
19	A	394	375	7.15
20	A	311	296	4.22
21	A	246	234	53.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.620	-0.043	-0.004
H2	0.005	2.006	-0.076
N3	0.201	1.021	-0.008
N4	1.483	0.578	0.007
N5	1.408	-0.703	0.007
N6	0.121	-1.131	0.014
H7	-2.432	0.700	0.515
H8	-2.407	-0.902	0.028
N9	-1.992	0.014	-0.083

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1430	1.3434	2.1928	2.1323	1.3161	2.0263	1.9836	1.3757
H2	2.1430		1.0071	2.0568	3.0519	3.1400	2.8275	3.7796	2.8204
N3	1.3434	1.0071		1.3561	2.1040	2.1528	2.7042	3.2408	2.4144
N4	2.1928	2.0568	1.3561		1.2837	2.1856	3.9502	4.1627	3.5219
N5	2.1323	3.0519	2.1040	1.2837		1.3561	4.1196	3.8203	3.4757
N6	1.3161	3.1400	2.1528	2.1856	1.3561		3.1812	2.5385	2.4049
H7	2.0263	2.8275	2.7042	3.9502	4.1196	3.1812		1.6745	1.0110
H8	1.9836	3.7796	3.2408	4.1627	3.8203	2.5385	1.6745		1.0120
N9	1.3757	2.8204	2.4144	3.5219	3.4757	2.4049	1.0110	1.0120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	130.948	C1	N3	N4	108.640
C1	N6	N5	105.863	C1	N9	H7	115.354
C1	N9	H8	111.445	H2	N3	N4	120.282
N3	C1	N6	108.082	N3	C1	N9	125.220
N3	N4	N5	105.659	N4	N5	N6	111.747
N6	C1	N9	126.598	H7	N9	H8	111.735

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

using model chemistry: wB97X-D/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	0.366
2	H	0.349
3	N	-0.356
4	N	-0.054
5	N	-0.077
6	N	-0.274
7	H	0.313
8	H	0.342
9	N	-0.609

	x	y	z	Total
	-5.161	3.739	0.925	6.440
CHELPG
AIM
ESP

	x	y	z
x	8.708	-0.008	0.041
y	-0.008	7.193	-0.004
z	0.041	-0.004	4.427

<r²>	120.419
(<r²>)^1/2	10.974

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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