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	hartrees
Energy at 0K	-258.150889
Energy at 298.15K	-258.156544
HF Energy	-258.150889
Nuclear repulsion energy	167.536282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3682	3486	118.02
2	A'	3340	3163	2.41
3	A'	1564	1481	19.38
4	A'	1507	1427	10.27
5	A'	1370	1298	21.38
6	A'	1311	1242	1.10
7	A'	1172	1110	10.06
8	A'	1120	1060	26.60
9	A'	1107	1048	25.53
10	A'	1035	980	2.03
11	A'	1002	949	2.81
12	A"	881	835	16.46
13	A"	756	716	7.90
14	A"	704	666	7.65
15	A"	597	566	101.84

Atom	x (Å)	y (Å)
C1	1.065	0.231
N2	0.000	1.049
N3	-1.112	0.302
N4	-0.721	-0.919
N5	0.630	-1.004
H6	2.094	0.556
H7	-0.064	2.057

	C1	N2	N3	N4	N5	H6	H7
C1		1.3430	2.1789	2.1246	1.3101	1.0787	2.1466
N2	1.3430		1.3397	2.0957	2.1475	2.1514	1.0099
N3	2.1789	1.3397		1.2824	2.1775	3.2165	2.0438
N4	2.1246	2.0957	1.2824		1.3532	3.1779	3.0473
N5	1.3101	2.1475	2.1775	1.3532		2.1397	3.1386
H6	1.0787	2.1514	3.2165	3.1779	2.1397		2.6287
H7	2.1466	1.0099	2.0438	3.0473	3.1386	2.6287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.629	C1	N2	H7	131.137
C1	N5	N4	105.812	N2	C1	N5	108.076
N2	C1	H6	124.988	N2	N3	N4	106.095
N3	N2	H7	120.234	N3	N4	N5	111.388
N5	C1	H6	126.936

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

using model chemistry: M06-2X/6-31G*

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	0.260
2	N	-0.458
3	N	-0.035
4	N	-0.080
5	N	-0.315
6	H	0.232
7	H	0.396

	x	y	z	Total
	2.507	4.810	0.000	5.424
CHELPG
AIM
ESP

	x	y	z
x	5.444	0.135	0.000
y	0.135	5.368	0.000
z	0.000	0.000	2.292

<r²>	69.707
(<r²>)^1/2	8.349

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

using model chemistry: M06-2X/6-31G*

States and conformations

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