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	hartrees
Energy at 0K	-258.177572
Energy at 298.15K	-258.183220
HF Energy	-258.177572
Nuclear repulsion energy	167.735490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3707	3546	108.32
2	A'	3331	3186	2.28
3	A'	1545	1478	17.96
4	A'	1496	1431	10.14
5	A'	1342	1284	18.25
6	A'	1298	1242	1.42
7	A'	1165	1114	10.61
8	A'	1111	1063	22.96
9	A'	1094	1047	28.55
10	A'	1021	977	1.75
11	A'	988	945	2.70
12	A"	862	824	21.45
13	A"	745	712	9.20
14	A"	698	667	14.41
15	A"	605	578	81.52

Atom	x (Å)	y (Å)
C1	1.063	0.230
N2	0.000	1.050
N3	-1.109	0.299
N4	-0.722	-0.916
N5	0.629	-1.003
H6	2.092	0.552
H7	-0.061	2.055

	C1	N2	N3	N4	N5	H6	H7
C1		1.3427	2.1731	2.1212	1.3075	1.0775	2.1437
N2	1.3427		1.3392	2.0946	2.1475	2.1503	1.0071
N3	2.1731	1.3392		1.2756	2.1717	3.2104	2.0450
N4	2.1212	2.0946	1.2756		1.3534	3.1731	3.0442
N5	1.3075	2.1475	2.1717	1.3534		2.1346	3.1354
H6	1.0775	2.1503	3.2104	3.1731	2.1346		2.6260
H7	2.1437	1.0071	2.0450	3.0442	3.1354	2.6260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.249	C1	N2	H7	131.116
C1	N5	N4	105.714	N2	C1	N5	108.247
N2	C1	H6	125.006	N2	N3	N4	106.437
N3	N2	H7	120.635	N3	N4	N5	111.353
N5	C1	H6	126.748

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

using model chemistry: B1B95/6-31+G**

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	0.035
2	N	-0.299
3	N	-0.010
4	N	-0.010
5	N	-0.258
6	H	0.195
7	H	0.347

	x	y	z	Total
	2.619	4.901	0.000	5.557
CHELPG
AIM
ESP

	x	y	z
x	6.349	0.059	0.000
y	0.059	6.287	0.000
z	0.000	0.000	3.484

<r²>	69.922
(<r²>)^1/2	8.362

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

using model chemistry: B1B95/6-31+G**

States and conformations

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