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	hartrees
Energy at 0K	-313.506290
Energy at 298.15K	-313.513545
HF Energy	-313.506290
Nuclear repulsion energy	230.090763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3599	3547	27.20
2	A	3596	3544	50.55
3	A	3500	3450	22.63
4	A	1637	1613	184.87
5	A	1580	1558	97.95
6	A	1442	1421	23.49
7	A	1351	1331	9.51
8	A	1239	1222	13.29
9	A	1106	1090	9.00
10	A	1072	1057	13.91
11	A	1040	1026	12.48
12	A	976	962	7.65
13	A	936	923	21.66
14	A	739	728	36.58
15	A	720	710	2.40
16	A	700	690	4.98
17	A	626	617	258.32
18	A	486	479	69.07
19	A	376	371	4.62
20	A	297	293	4.55
21	A	280	276	45.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.627	-0.043	-0.002
H2	0.001	2.021	-0.060
N3	0.199	1.032	-0.006
N4	1.498	0.580	0.004
N5	1.417	-0.707	0.008
N6	0.118	-1.141	0.011
H7	-2.447	0.731	0.467
H8	-2.416	-0.902	0.071
N9	-2.000	0.009	-0.084

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1587	1.3562	2.2152	2.1498	1.3272	2.0323	1.9859	1.3764
H2	2.1587		1.0100	2.0792	3.0745	3.1655	2.8169	3.7959	2.8385
N3	1.3562	1.0100		1.3759	2.1235	2.1752	2.7046	3.2540	2.4272
N4	2.2152	2.0792	1.3759		1.2894	2.2066	3.9751	4.1864	3.5462
N5	2.1498	3.0745	2.1235	1.2894		1.3703	4.1486	3.8390	3.4930
N6	1.3272	3.1655	2.1752	2.2066	1.3703		3.2081	2.5459	2.4120
H7	2.0323	2.8169	2.7046	3.9751	4.1486	3.2081		1.6815	1.0127
H8	1.9859	3.7959	3.2540	4.1864	3.8390	2.5459	1.6815		1.0135
N9	1.3764	2.8385	2.4272	3.5462	3.4930	2.4120	1.0127	1.0135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	130.775	C1	N3	N4	108.934
C1	N6	N5	105.866	C1	N9	H7	115.114
C1	N9	H8	110.929	H2	N3	N4	120.166
N3	C1	N6	107.954	N3	C1	N9	125.302
N3	N4	N5	105.267	N4	N5	N6	111.961
N6	C1	N9	126.635	H7	N9	H8	111.450

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

using model chemistry: B97D3/6-311G**

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	0.515
2	H	0.240
3	N	-0.331
4	N	-0.045
5	N	-0.093
6	N	-0.297
7	H	0.220
8	H	0.239
9	N	-0.449

	x	y	z	Total
	-5.025	3.514	0.930	6.202
CHELPG
AIM
ESP

	x	y	z
x	8.427	-0.020	-0.046
y	-0.020	6.715	0.049
z	-0.046	0.049	3.271

<r²>	121.303
(<r²>)^1/2	11.014

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

using model chemistry: B97D3/6-311G**

States and conformations

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