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	hartrees
Energy at 0K	-313.503899
Energy at 298.15K	-313.511256
Nuclear repulsion energy	231.584879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3703	3549	40.37
2	A	3696	3542	76.83
3	A	3594	3445	36.55
4	A	1688	1618	271.87
5	A	1625	1558	25.84
6	A	1509	1446	27.60
7	A	1417	1358	14.00
8	A	1315	1261	12.44
9	A	1168	1120	10.79
10	A	1112	1065	10.62
11	A	1076	1032	9.33
12	A	1048	1004	28.32
13	A	1030	987	0.89
14	A	756	724	35.97
15	A	741	710	0.69
16	A	724	693	4.41
17	A	634	608	295.31
18	A	513	492	77.58
19	A	387	371	6.97
20	A	310	297	4.80
21	A	270	259	50.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.622	-0.041	-0.004
H2	0.006	2.012	-0.067
N3	0.202	1.025	-0.007
N4	1.486	0.576	0.005
N5	1.407	-0.704	0.009
N6	0.120	-1.133	0.011
H7	-2.440	0.720	0.479
H8	-2.405	-0.903	0.048
N9	-1.990	0.010	-0.081

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1477	1.3476	2.1971	2.1345	1.3209	2.0292	1.9803	1.3708
H2	2.1477		1.0077	2.0628	3.0562	3.1480	2.8196	3.7841	2.8269
N3	1.3476	1.0077		1.3602	2.1071	2.1599	2.7039	3.2426	2.4168
N4	2.1971	2.0628	1.3602		1.2827	2.1884	3.9577	4.1627	3.5231
N5	2.1345	3.0562	2.1071	1.2827		1.3562	4.1290	3.8166	3.4721
N6	1.3209	3.1480	2.1599	2.1884	1.3562		3.1957	2.5356	2.4020
H7	2.0292	2.8196	2.7039	3.9577	4.1290	3.1957		1.6799	1.0101
H8	1.9803	3.7841	3.2426	4.1627	3.8166	2.5356	1.6799		1.0109
N9	1.3708	2.8269	2.4168	3.5231	3.4721	2.4020	1.0101	1.0109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	130.977	C1	N3	N4	108.462
C1	N6	N5	105.743	C1	N9	H7	116.101
C1	N9	H8	111.606	H2	N3	N4	120.456
N3	C1	N6	108.071	N3	C1	N9	125.499
N3	N4	N5	105.701	N4	N5	N6	112.020
N6	C1	N9	126.331	H7	N9	H8	112.454

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

using model chemistry: B3PW91/6-31G**

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	0.743
2	H	0.310
3	N	-0.443
4	N	-0.055
5	N	-0.086
6	N	-0.396
7	H	0.293
8	H	0.313
9	N	-0.678

	x	y	z	Total
	-5.052	3.566	0.987	6.262
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	119.901
(<r²>)^1/2	10.950

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

using model chemistry: B3PW91/6-31G**

States and conformations

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