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	hartrees
Energy at 0K	-258.251710
Energy at 298.15K	-258.257392
HF Energy	-258.251710
Nuclear repulsion energy	167.798841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3696	3536	100.32
2	A'	3308	3165	1.67
3	A'	1539	1473	16.85
4	A'	1486	1421	8.88
5	A'	1338	1280	17.99
6	A'	1290	1234	1.21
7	A'	1163	1113	13.70
8	A'	1100	1052	28.26
9	A'	1085	1038	21.18
10	A'	1031	986	0.88
11	A'	995	951	4.17
12	A"	879	841	17.17
13	A"	754	722	10.55
14	A"	707	676	14.76
15	A"	627	599	80.98

Atom	x (Å)	y (Å)
C1	1.063	0.231
N2	0.000	1.048
N3	-1.111	0.301
N4	-0.719	-0.918
N5	0.630	-1.002
H6	2.089	0.554
H7	-0.060	2.052

	C1	N2	N3	N4	N5	H6	H7
C1		1.3402	2.1749	2.1203	1.3073	1.0764	2.1392
N2	1.3402		1.3387	2.0931	2.1449	2.1470	1.0061
N3	2.1749	1.3387		1.2803	2.1751	3.2106	2.0422
N4	2.1203	2.0931	1.2803		1.3520	3.1712	3.0422
N5	1.3073	2.1449	2.1751	1.3520		2.1338	3.1316
H6	1.0764	2.1470	3.2106	3.1712	2.1338		2.6201
H7	2.1392	1.0061	2.0422	3.0422	3.1316	2.6201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.556	C1	N2	H7	130.969
C1	N5	N4	105.734	N2	C1	N5	108.218
N2	C1	H6	124.999	N2	N3	N4	106.085
N3	N2	H7	120.476	N3	N4	N5	111.407
N5	C1	H6	126.783

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

using model chemistry: mPW1PW91/6-311G**

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	0.246
2	N	-0.290
3	N	-0.031
4	N	-0.086
5	N	-0.253
6	H	0.153
7	H	0.262

	x	y	z	Total
	2.520	4.805	0.000	5.426
CHELPG
AIM
ESP

	x	y	z
x	5.704	0.141	0.000
y	0.141	5.620	0.000
z	0.000	0.000	2.623

<r²>	69.598
(<r²>)^1/2	8.343

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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