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	hartrees
Energy at 0K	-313.564222
Energy at 298.15K	-313.571387
Nuclear repulsion energy	227.967680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3507	3513	41.15
2	A	3497	3502	23.17
3	A	3405	3410	13.32
4	A	1592	1594	150.91
5	A	1543	1546	77.68
6	A	1421	1424	18.58
7	A	1308	1310	8.87
8	A	1204	1206	12.92
9	A	1087	1088	8.46
10	A	1054	1056	10.55
11	A	1015	1016	16.56
12	A	950	952	7.72
13	A	914	915	20.34
14	A	739	741	81.47
15	A	703	704	0.62
16	A	688	689	6.78
17	A	643	644	175.83
18	A	453	454	60.98
19	A	369	369	5.30
20	A	290	291	4.60
21	A	270	271	42.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.631	-0.042	-0.001
H2	-0.003	2.042	-0.060
N3	0.200	1.042	-0.006
N4	1.513	0.585	0.004
N5	1.429	-0.715	0.008
N6	0.115	-1.153	0.012
H7	-2.458	0.715	0.513
H8	-2.426	-0.913	0.078
N9	-2.018	0.013	-0.093

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1770	1.3662	2.2337	2.1671	1.3385	2.0429	1.9965	1.3909
H2	2.1770		1.0217	2.1030	3.1070	3.1975	2.8485	3.8234	2.8592
N3	1.3662	1.0217		1.3895	2.1437	2.1965	2.7280	3.2751	2.4468
N4	2.2337	2.1030	1.3895		1.3029	2.2301	4.0050	4.2145	3.5780
N5	2.1671	3.1070	2.1437	1.3029		1.3845	4.1718	3.8604	3.5243
N6	1.3385	3.1975	2.1965	2.2301	1.3845		3.2188	2.5535	2.4336
H7	2.0429	2.8485	2.7280	4.0050	4.1718	3.2188		1.6852	1.0262
H8	1.9965	3.8234	3.2751	4.2145	3.8604	2.5535	1.6852		1.0266
N9	1.3909	2.8592	2.4468	3.5780	3.5243	2.4336	1.0262	1.0266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	130.942	C1	N3	N4	108.307
C1	N6	N5	105.461	C1	N9	H7	114.537
C1	N9	H8	110.439	H2	N3	N4	120.667
N3	C1	N6	108.599	N3	C1	N9	125.105
N3	N4	N5	105.498	N4	N5	N6	112.132
N6	C1	N9	126.144	H7	N9	H8	110.351

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

using model chemistry: BLYP/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	0.187
2	H	0.091
3	N	-0.037
4	N	-0.080
5	N	-0.092
6	N	-0.194
7	H	0.096
8	H	0.107
9	N	-0.078

	x	y	z	Total
	-4.787	3.359	0.936	5.922
CHELPG
AIM
ESP

	x	y	z
x	8.353	-0.021	-0.120
y	-0.021	6.542	0.064
z	-0.120	0.064	2.965

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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