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	hartrees
Energy at 0K	-312.017607
Energy at 298.15K	-312.024864
Nuclear repulsion energy	231.799841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3596	3556	58.11
2	A	3552	3512	76.82
3	A	3485	3445	51.69
4	A	1664	1645	308.47
5	A	1531	1513	10.29
6	A	1468	1452	22.55
7	A	1372	1357	10.33
8	A	1262	1248	12.15
9	A	1170	1157	13.06
10	A	1075	1063	4.92
11	A	1039	1027	22.04
12	A	1028	1017	5.19
13	A	1010	999	6.46
14	A	737	729	3.56
15	A	733	725	0.81
16	A	711	703	1.82
17	A	537	530	235.18
18	A	513	507	73.94
19	A	370	366	4.17
20	A	304	301	3.29
21	A	266	263	51.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.624	-0.036	-0.002
H2	0.014	2.027	-0.048
N3	0.205	1.025	-0.008
N4	1.483	0.575	0.005
N5	1.401	-0.709	0.008
N6	0.121	-1.130	0.010
H7	-2.466	0.764	0.401
H8	-2.412	-0.915	0.061
N9	-1.981	0.002	-0.072

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1592	1.3467	2.1944	2.1342	1.3248	2.0477	1.9936	1.3591
H2	2.1592		1.0204	2.0659	3.0672	3.1593	2.8189	3.8148	2.8428
N3	1.3467	1.0204		1.3549	2.1060	2.1572	2.7150	3.2590	2.4151
N4	2.1944	2.0659	1.3549		1.2865	2.1827	3.9736	4.1714	3.5125
N5	2.1342	3.0672	2.1060	1.2865		1.3472	4.1563	3.8192	3.4567
N6	1.3248	3.1593	2.1572	2.1827	1.3472		3.2304	2.5434	2.3894
H7	2.0477	2.8189	2.7150	3.9736	4.1563	3.2304		1.7138	1.0196
H8	1.9936	3.8148	3.2590	4.1714	3.8192	2.5434	1.7138		1.0217
N9	1.3591	2.8428	2.4151	3.5125	3.4567	2.3894	1.0196	1.0217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.120	C1	N3	N4	108.641
C1	N6	N5	106.015	C1	N9	H7	118.121
C1	N9	H8	112.956	H2	N3	N4	120.205
N3	C1	N6	107.702	N3	C1	N9	126.396
N3	N4	N5	105.720	N4	N5	N6	111.920
N6	C1	N9	125.810	H7	N9	H8	114.183

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

using model chemistry: LSDA/aug-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	0.448
2	H	-0.097
3	N	0.206
4	N	-0.150
5	N	-0.275
6	N	-0.121
7	H	-0.056
8	H	0.017
9	N	0.028

	x	y	z	Total
	-5.297	3.665	0.775	6.488
CHELPG
AIM
ESP

	x	y	z
x	9.929	0.038	0.016
y	0.038	7.973	-0.004
z	0.016	-0.004	4.979

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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