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	hartrees
Energy at 0K	-258.294437
Energy at 298.15K	-258.300055
HF Energy	-258.294437
Nuclear repulsion energy	166.364593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3533	91.87
2	A'	3285	3188	2.01
3	A'	1502	1458	16.44
4	A'	1454	1410	8.88
5	A'	1291	1253	12.52
6	A'	1260	1223	2.11
7	A'	1138	1104	14.96
8	A'	1064	1033	28.69
9	A'	1046	1015	16.32
10	A'	1009	979	0.13
11	A'	968	939	3.86
12	A"	855	829	18.11
13	A"	738	716	7.14
14	A"	689	669	7.52
15	A"	593	575	80.35

Atom	x (Å)	y (Å)
C1	1.070	0.236
N2	0.000	1.056
N3	-1.122	0.303
N4	-0.725	-0.928
N5	0.638	-1.009
H6	2.103	0.563
H7	-0.060	2.066

	C1	N2	N3	N4	N5	H6	H7
C1		1.3484	2.1934	2.1394	1.3182	1.0832	2.1507
N2	1.3484		1.3517	2.1126	2.1618	2.1601	1.0115
N3	2.1934	1.3517		1.2935	2.1953	3.2356	2.0587
N4	2.1394	2.1126	1.2935		1.3650	3.1966	3.0671
N5	1.3182	2.1618	2.1953	1.3650		2.1488	3.1534
H6	1.0832	2.1601	3.2356	3.1966	2.1488		2.6338
H7	2.1507	1.0115	2.0587	3.0671	3.1534	2.6338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.651	C1	N2	H7	130.849
C1	N5	N4	105.736	N2	C1	N5	108.324
N2	C1	H6	124.981	N2	N3	N4	105.982
N3	N2	H7	120.500	N3	N4	N5	111.306
N5	C1	H6	126.694

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

using model chemistry: B3LYPultrafine/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	0.847
2	N	0.134
3	N	-0.111
4	N	-0.256
5	N	-0.226
6	H	-0.282
7	H	-0.106

	x	y	z	Total
	2.532	4.745	0.000	5.378
CHELPG
AIM
ESP

	x	y	z
x	6.857	0.081	0.000
y	0.081	6.782	0.000
z	0.000	0.000	3.929

<r²>	70.912
(<r²>)^1/2	8.421

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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