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	hartrees
Energy at 0K	-258.208383
Energy at 298.15K	-258.214048
HF Energy	-258.208383
Nuclear repulsion energy	167.744903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3709	3541	96.81
2	A'	3317	3166	1.34
3	A'	1535	1465	16.59
4	A'	1488	1421	8.65
5	A'	1339	1278	14.67
6	A'	1291	1233	1.62
7	A'	1167	1114	11.77
8	A'	1106	1056	22.68
9	A'	1097	1047	25.74
10	A'	1030	983	1.92
11	A'	995	950	3.26
12	A"	878	838	13.53
13	A"	756	722	8.15
14	A"	703	671	7.24
15	A"	606	579	79.22

Atom	x (Å)	y (Å)
C1	1.061	0.229
N2	0.000	1.050
N3	-1.109	0.300
N4	-0.721	-0.915
N5	0.630	-1.005
H6	2.089	0.554
H7	-0.061	2.054

	C1	N2	N3	N4	N5	H6	H7
C1		1.3418	2.1711	2.1183	1.3073	1.0773	2.1419
N2	1.3418		1.3385	2.0936	2.1497	2.1467	1.0052
N3	2.1711	1.3385		1.2758	2.1745	3.2073	2.0423
N4	2.1183	2.0936	1.2758		1.3546	3.1707	3.0412
N5	1.3073	2.1497	2.1745	1.3546		2.1345	3.1357
H6	1.0773	2.1467	3.2073	3.1707	2.1345		2.6211
H7	2.1419	1.0052	2.0423	3.0412	3.1357	2.6211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.202	C1	N2	H7	131.214
C1	N5	N4	105.447	N2	C1	N5	108.480
N2	C1	H6	124.738	N2	N3	N4	106.393
N3	N2	H7	120.584	N3	N4	N5	111.479
N5	C1	H6	126.783

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.092
2	N	-0.221
3	N	-0.074
4	N	-0.086
5	N	-0.225
6	H	0.196
7	H	0.319

	x	y	z	Total
	2.448	4.657	0.000	5.261
CHELPG
AIM
ESP

	x	y	z
x	5.712	0.135	0.000
y	0.135	5.595	0.000
z	0.000	0.000	2.731

<r²>	69.328
(<r²>)^1/2	8.326

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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