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	hartrees
Energy at 0K	-313.736979
Energy at 298.15K	-313.744315
HF Energy	-313.736979
Nuclear repulsion energy	231.688217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3658	3539	44.78
2	A	3651	3533	75.70
3	A	3562	3446	39.84
4	A	1662	1608	218.34
5	A	1610	1558	101.34
6	A	1483	1435	27.07
7	A	1394	1348	16.88
8	A	1287	1245	6.83
9	A	1133	1096	8.92
10	A	1093	1057	13.88
11	A	1067	1032	12.77
12	A	1012	979	7.81
13	A	989	957	20.71
14	A	760	735	13.36
15	A	737	713	1.35
16	A	721	698	2.65
17	A	599	580	254.69
18	A	501	485	65.46
19	A	388	376	4.63
20	A	309	299	4.88
21	A	272	263	40.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.620	-0.046	-0.005
H2	0.000	2.007	-0.087
N3	0.199	1.025	-0.007
N4	1.482	0.572	0.007
N5	1.415	-0.696	0.010
N6	0.124	-1.128	0.009
H7	-2.442	0.707	0.494
H8	-2.420	-0.900	0.025
N9	-1.993	0.008	-0.077

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1463	1.3479	2.1912	2.1366	1.3130	2.0337	1.9929	1.3760
H2	2.1463		1.0051	2.0647	3.0521	3.1389	2.8270	3.7848	2.8229
N3	1.3479	1.0051		1.3610	2.1072	2.1542	2.7065	3.2505	2.4170
N4	2.1912	2.0647	1.3610		1.2694	2.1762	3.9565	4.1709	3.5216
N5	2.1366	3.0521	2.1072	1.2694		1.3622	4.1329	3.8411	3.4815
N6	1.3130	3.1389	2.1542	2.1762	1.3622		3.1915	2.5541	2.4040
H7	2.0337	2.8270	2.7065	3.9565	4.1329	3.1915		1.6749	1.0083
H8	1.9929	3.7848	3.2505	4.1709	3.8411	2.5541	1.6749		1.0092
N9	1.3760	2.8229	2.4170	3.5216	3.4815	2.4040	1.0083	1.0092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.047	C1	N3	N4	107.966
C1	N6	N5	105.993	C1	N9	H7	116.209
C1	N9	H8	112.427	H2	N3	N4	120.787
N3	C1	N6	108.100	N3	C1	N9	125.069
N3	N4	N5	106.416	N4	N5	N6	111.522
N6	C1	N9	126.746	H7	N9	H8	112.233

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.353
2	H	0.080
3	N	0.372
4	N	-0.351
5	N	-0.216
6	N	-0.196
7	H	0.072
8	H	0.111
9	N	-0.226

	x	y	z	Total
	-5.031	3.589	0.826	6.235
CHELPG
AIM
ESP

	x	y	z
x	9.479	0.015	0.018
y	0.015	7.750	-0.005
z	0.018	-0.005	4.883

<r²>	120.635
(<r²>)^1/2	10.983

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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