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	hartrees
Energy at 0K	-256.992500
Energy at 298.15K	-256.998122
HF Energy	-256.992500
Nuclear repulsion energy	167.933200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3511	92.57
2	A'	3202	3172	5.31
3	A'	1470	1456	13.11
4	A'	1428	1415	6.81
5	A'	1282	1270	7.65
6	A'	1232	1220	5.99
7	A'	1125	1114	8.45
8	A'	1078	1068	16.06
9	A'	1054	1044	31.23
10	A'	1002	993	2.13
11	A'	961	952	4.34
12	A"	826	818	16.71
13	A"	744	737	6.62
14	A"	689	683	6.03
15	A"	620	614	77.38

Atom	x (Å)	y (Å)
C1	1.061	0.233
N2	0.000	1.045
N3	-1.109	0.303
N4	-0.716	-0.920
N5	0.625	-1.001
H6	2.097	0.557
H7	-0.061	2.060

	C1	N2	N3	N4	N5	H6	H7
C1		1.3355	2.1712	2.1192	1.3094	1.0859	2.1437
N2	1.3355		1.3340	2.0914	2.1392	2.1533	1.0174
N3	2.1712	1.3340		1.2850	2.1701	3.2166	2.0457
N4	2.1192	2.0914	1.2850		1.3440	3.1784	3.0517
N5	1.3094	2.1392	2.1701	1.3440		2.1441	3.1373
H6	1.0859	2.1533	3.2166	3.1784	2.1441		2.6301
H7	2.1437	1.0174	2.0457	3.0517	3.1373	2.6301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.845	C1	N2	H7	130.831
C1	N5	N4	105.993	N2	C1	N5	107.949
N2	C1	H6	125.252	N2	N3	N4	105.970
N3	N2	H7	120.324	N3	N4	N5	111.242
N5	C1	H6	126.799

All results from a given calculation for CH₂N₄ (1H-Tetrazole)

using model chemistry: LSDA/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	-0.080
2	N	0.235
3	N	-0.290
4	N	-0.151
5	N	-0.256
6	H	0.439
7	H	0.102

	x	y	z	Total
	2.524	4.758	0.000	5.386
CHELPG
AIM
ESP

	x	y	z
x	6.975	0.095	-0.001
y	0.095	6.896	0.000
z	-0.001	0.000	4.002

<r²>	69.871
(<r²>)^1/2	8.359

All results from a given calculation for CH2N4 (1H-Tetrazole)

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂N₄ (1H-Tetrazole)