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	hartrees
Energy at 0K	-258.179130
Energy at 298.15K	-258.184774
HF Energy	-258.179130
Nuclear repulsion energy	167.294826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3719	3542	114.25
2	A'	3328	3169	2.31
3	A'	1543	1470	20.20
4	A'	1493	1422	10.70
5	A'	1343	1279	19.55
6	A'	1295	1233	1.03
7	A'	1161	1106	10.45
8	A'	1109	1056	30.26
9	A'	1090	1038	23.01
10	A'	1024	976	0.93
11	A'	991	944	3.70
12	A"	862	821	20.15
13	A"	744	709	8.73
14	A"	695	662	11.73
15	A"	600	571	89.62

Atom	x (Å)	y (Å)
C1	1.066	0.232
N2	0.000	1.053
N3	-1.111	0.298
N4	-0.724	-0.920
N5	0.631	-1.004
H6	2.096	0.554
H7	-0.062	2.060

	C1	N2	N3	N4	N5	H6	H7
C1		1.3459	2.1785	2.1295	1.3103	1.0790	2.1478
N2	1.3459		1.3436	2.1024	2.1517	2.1548	1.0083
N3	2.1785	1.3436		1.2783	2.1749	3.2176	2.0504
N4	2.1295	2.1024	1.2783		1.3579	3.1826	3.0527
N5	1.3103	2.1517	2.1749	1.3579		2.1385	3.1409
H6	1.0790	2.1548	3.2176	3.1826	2.1385		2.6315
H7	2.1478	1.0083	2.0504	3.0527	3.1409	2.6315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.195	C1	N2	H7	131.128
C1	N5	N4	105.881	N2	C1	N5	108.196
N2	C1	H6	125.044	N2	N3	N4	106.588
N3	N2	H7	120.676	N3	N4	N5	111.139
N5	C1	H6	126.760

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

using model chemistry: wB97X-D/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	0.027
2	N	-0.305
3	N	-0.012
4	N	-0.004
5	N	-0.272
6	H	0.207
7	H	0.359

	x	y	z	Total
	2.679	4.994	0.000	5.667
CHELPG
AIM
ESP

	x	y	z
x	6.346	0.050	0.000
y	0.050	6.285	0.000
z	0.000	0.000	3.536

<r²>	70.228
(<r²>)^1/2	8.380

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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