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	hartrees
Energy at 0K	-311.849344
Energy at 298.15K	-311.856971
Nuclear repulsion energy	234.503136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3909	3559	122.77
2	A	3877	3530	48.23
3	A	3773	3436	44.00
4	A	1815	1652	315.46
5	A	1747	1590	27.27
6	A	1671	1521	51.40
7	A	1619	1474	27.53
8	A	1469	1338	1.99
9	A	1257	1144	14.18
10	A	1214	1106	20.24
11	A	1180	1074	6.71
12	A	1153	1050	29.99
13	A	1112	1013	5.37
14	A	855	778	53.37
15	A	793	722	3.71
16	A	789	718	2.84
17	A	704	641	217.80
18	A	525	478	89.25
19	A	421	383	9.75
20	A	336	306	8.05
21	A	255	232	47.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.609	-0.048	-0.009
H2	0.001	1.984	-0.079
N3	0.200	1.012	-0.006
N4	1.465	0.562	0.006
N5	1.398	-0.682	0.012
N6	0.123	-1.118	0.009
H7	-2.401	0.704	0.502
H8	-2.397	-0.888	0.047
N9	-1.978	0.011	-0.080

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1228	1.3337	2.1618	2.1053	1.2968	2.0096	1.9759	1.3721
H2	2.1228		0.9944	2.0422	3.0110	3.1055	2.7829	3.7435	2.7947
N3	1.3337	0.9944		1.3426	2.0752	2.1316	2.6679	3.2181	2.3983
N4	2.1618	2.0422	1.3426		1.2456	2.1498	3.8999	4.1249	3.4877
N5	2.1053	3.0110	2.0752	1.2456		1.3476	4.0739	3.8009	3.4481
N6	1.2968	3.1055	2.1316	2.1498	1.3476		3.1522	2.5309	2.3873
H7	2.0096	2.7829	2.6679	3.8999	4.0739	3.1522		1.6564	0.9993
H8	1.9759	3.7435	3.2181	4.1249	3.8009	2.5309	1.6564		0.9996
N9	1.3721	2.7947	2.3983	3.4877	3.4481	2.3873	0.9993	0.9996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	130.953	C1	N3	N4	107.752
C1	N6	N5	105.512	C1	N9	H7	114.962
C1	N9	H8	111.878	H2	N3	N4	121.103
N3	C1	N6	108.253	N3	C1	N9	124.834
N3	N4	N5	106.546	N4	N5	N6	111.935
N6	C1	N9	126.856	H7	N9	H8	111.923

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

using model chemistry: HF/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	1.355
2	H	-0.049
3	N	-0.126
4	N	-0.221
5	N	-0.241
6	N	-0.453
7	H	-0.024
8	H	0.031
9	N	-0.272

	x	y	z	Total
	-4.827	3.632	0.921	6.111
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>	118.510
(<r²>)^1/2	10.886

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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