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	hartrees
Energy at 0K	-254.873896
Energy at 298.15K	-254.879088
HF Energy	-254.873896
Nuclear repulsion energy	159.522450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3780	3323	92.48
2	A'	3543	3114	39.13
3	A'	1527	1342	32.14
4	A'	1488	1308	14.15
5	A'	1269	1115	1.66
6	A'	1251	1100	0.11
7	A'	1146	1008	7.67
8	A'	1057	929	17.74
9	A'	1047	920	17.51
10	A'	974	856	0.23
11	A'	932	819	1.00
12	A"	849	747	11.13
13	A"	665	585	8.48
14	A"	649	571	15.42
15	A"	490	430	83.75

Atom	x (Å)	y (Å)
C1	1.099	0.254
N2	0.000	1.095
N3	-1.188	0.314
N4	-0.749	-0.978
N5	0.695	-1.042
H6	2.133	0.615
H7	-0.036	2.140

	C1	N2	N3	N4	N5	H6	H7
C1		1.3837	2.2877	2.2208	1.3576	1.0958	2.2008
N2	1.3837		1.4217	2.2041	2.2472	2.1868	1.0456
N3	2.2877	1.4217		1.3646	2.3205	3.3351	2.1592
N4	2.2208	2.2041	1.3646		1.4454	3.2933	3.1985
N5	1.3576	2.2472	2.3205	1.4454		2.1943	3.2648
H6	1.0958	2.1868	3.3351	3.2933	2.1943		2.6514
H7	2.2008	1.0456	2.1592	3.1985	3.2648	2.6514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	109.255	C1	N2	H7	129.375
C1	N5	N4	104.764	N2	C1	N5	110.122
N2	C1	H6	123.339	N2	N3	N4	104.546
N3	N2	H7	121.370	N3	N4	N5	111.313
N5	C1	H6	126.540

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

using model chemistry: mPW1PW91/STO-3G

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	0.067
2	N	-0.199
3	N	-0.045
4	N	-0.066
5	N	-0.154
6	H	0.132
7	H	0.265

	x	y	z	Total
	2.148	4.442	0.000	4.934
CHELPG
AIM
ESP

	x	y	z
x	3.624	0.177	0.000
y	0.177	3.750	0.000
z	0.000	0.000	0.914

<r²>	73.948
(<r²>)^1/2	8.599

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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