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	hartrees
Energy at 0K	-256.858511
Energy at 298.15K	-256.864333
HF Energy	-256.858511
Nuclear repulsion energy	170.330302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3911	3545	137.42
2	A'	3437	3116	0.41
3	A'	1706	1546	24.19
4	A'	1616	1464	11.14
5	A'	1530	1387	30.80
6	A'	1418	1285	1.38
7	A'	1252	1135	22.89
8	A'	1190	1078	30.53
9	A'	1166	1057	23.73
10	A'	1110	1006	1.78
11	A'	1088	986	1.60
12	A"	1018	923	11.25
13	A"	819	742	7.60
14	A"	750	680	4.23
15	A"	623	565	105.49

Atom	x (Å)	y (Å)
C1	1.049	0.225
N2	0.000	1.037
N3	-1.091	0.290
N4	-0.715	-0.899
N5	0.621	-0.987
H6	2.067	0.542
H7	-0.058	2.024

	C1	N2	N3	N4	N5	H6	H7
C1		1.3260	2.1407	2.0916	1.2852	1.0665	2.1128
N2	1.3260		1.3222	2.0633	2.1165	2.1255	0.9896
N3	2.1407	1.3222		1.2466	2.1353	3.1681	2.0188
N4	2.0916	2.0633	1.2466		1.3388	3.1331	2.9962
N5	1.2852	2.1165	2.1353	1.3388		2.1044	3.0870
H6	1.0665	2.1255	3.1681	3.1331	2.1044		2.5917
H7	2.1128	0.9896	2.0188	2.9962	3.0870	2.5917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.873	C1	N2	H7	131.122
C1	N5	N4	105.684	N2	C1	N5	108.282
N2	C1	H6	124.993	N2	N3	N4	106.848
N3	N2	H7	121.005	N3	N4	N5	111.313
N5	C1	H6	126.724

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

using model chemistry: HF/Def2TZVPP

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	0.217
2	N	-0.114
3	N	-0.095
4	N	-0.068
5	N	-0.283
6	H	0.120
7	H	0.222

	x	y	z	Total
	2.607	4.890	0.000	5.542
CHELPG
AIM
ESP

	x	y	z
x	5.722	0.067	0.000
y	0.067	5.757	0.000
z	0.000	0.000	3.286

<r²>	68.281
(<r²>)^1/2	8.263

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

using model chemistry: HF/Def2TZVPP

States and conformations

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