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	hartrees
Energy at 0K	-311.976343
Energy at 298.15K	-311.983614
Nuclear repulsion energy	231.929572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3555	52.31
2	A	3581	3514	71.64
3	A	3510	3444	48.76
4	A	1676	1645	285.45
5	A	1554	1525	13.86
6	A	1475	1448	23.78
7	A	1377	1352	9.44
8	A	1269	1245	18.72
9	A	1177	1155	10.76
10	A	1078	1058	7.48
11	A	1040	1020	12.45
12	A	1037	1018	11.23
13	A	1013	994	10.18
14	A	737	723	2.75
15	A	729	716	8.20
16	A	711	698	2.67
17	A	572	561	331.57
18	A	513	504	50.59
19	A	373	366	5.91
20	A	303	298	5.29
21	A	280	275	54.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.625	-0.035	-0.003
H2	0.015	2.024	-0.058
N3	0.205	1.025	-0.008
N4	1.485	0.574	0.006
N5	1.398	-0.709	0.009
N6	0.119	-1.130	0.011
H7	-2.459	0.745	0.436
H8	-2.398	-0.917	0.047
N9	-1.980	0.006	-0.075

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1566	1.3462	2.1956	2.1323	1.3234	2.0410	1.9806	1.3583
H2	2.1566		1.0182	2.0653	3.0637	3.1560	2.8284	3.8050	2.8379
N3	1.3462	1.0182		1.3565	2.1047	2.1563	2.7154	3.2476	2.4124
N4	2.1956	2.0653	1.3565		1.2861	2.1836	3.9707	4.1588	3.5123
N5	2.1323	3.0637	2.1047	1.2861		1.3467	4.1442	3.8016	3.4545
N6	1.3234	3.1560	2.1563	2.1836	1.3467		3.2157	2.5257	2.3884
H7	2.0410	2.8284	2.7154	3.9707	4.1442	3.2157		1.7077	1.0179
H8	1.9806	3.8050	3.2476	4.1588	3.8016	2.5257	1.7077		1.0199
N9	1.3583	2.8379	2.4124	3.5123	3.4545	2.3884	1.0179	1.0199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.104	C1	N3	N4	108.655
C1	N6	N5	105.986	C1	N9	H7	117.684
C1	N9	H8	111.999	H2	N3	N4	120.180
N3	C1	N6	107.749	N3	C1	N9	126.261
N3	N4	N5	105.552	N4	N5	N6	112.056
N6	C1	N9	125.899	H7	N9	H8	113.864

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

using model chemistry: LSDA/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	0.654
2	H	0.308
3	N	-0.415
4	N	-0.061
5	N	-0.097
6	N	-0.354
7	H	0.299
8	H	0.318
9	N	-0.652

	x	y	z	Total
	-5.275	3.608	0.914	6.456
CHELPG
AIM
ESP

	x	y	z
x	8.107	-0.028	-0.048
y	-0.028	6.337	0.071
z	-0.048	0.071	2.809

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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