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	hartrees
Energy at 0K	-256.923251
Energy at 298.15K	-256.928865
HF Energy	-256.923251
Nuclear repulsion energy	167.093718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	3502	91.97
2	A'	3218	3182	5.52
3	A'	1469	1452	12.63
4	A'	1434	1418	6.56
5	A'	1283	1269	8.15
6	A'	1234	1220	4.80
7	A'	1124	1111	4.11
8	A'	1094	1081	15.90
9	A'	1060	1048	35.27
10	A'	995	984	2.86
11	A'	955	944	3.80
12	A"	812	803	18.59
13	A"	738	729	6.50
14	A"	685	677	7.88
15	A"	621	614	76.53

Atom	x (Å)	y (Å)
C1	1.066	0.231
N2	0.000	1.053
N3	-1.110	0.301
N4	-0.724	-0.920
N5	0.628	-1.007
H6	2.110	0.557
H7	-0.062	2.072

	C1	N2	N3	N4	N5	H6	H7
C1		1.3458	2.1772	2.1279	1.3135	1.0937	2.1590
N2	1.3458		1.3409	2.1018	2.1539	2.1674	1.0210
N3	2.1772	1.3409		1.2812	2.1760	3.2303	2.0577
N4	2.1279	2.1018	1.2812		1.3548	3.1954	3.0645
N5	1.3135	2.1539	2.1760	1.3548		2.1545	3.1558
H6	1.0937	2.1674	3.2303	3.1954	2.1545		2.6484
H7	2.1590	1.0210	2.0577	3.0645	3.1558	2.6484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.264	C1	N2	H7	131.136
C1	N5	N4	105.771	N2	C1	N5	108.182
N2	C1	H6	125.040	N2	N3	N4	106.535
N3	N2	H7	120.600	N3	N4	N5	111.247
N5	C1	H6	126.778

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

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	0.600
2	N	0.156
3	N	-0.090
4	N	-0.278
5	N	-0.125
6	H	-0.211
7	H	-0.051

	x	y	z	Total
	2.550	4.775	0.000	5.413
CHELPG
AIM
ESP

	x	y	z
x	7.025	0.094	0.000
y	0.094	6.935	0.000
z	0.000	0.000	3.988

<r²>	70.451
(<r²>)^1/2	8.394

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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