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	hartrees
Energy at 0K	-258.080238
Energy at 298.15K	-258.085841
HF Energy	-257.804230
Nuclear repulsion energy	166.545569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3693	3693	82.75
2	A'	3311	3311	0.70
3	A'	1514	1514	20.48
4	A'	1468	1468	8.82
5	A'	1269	1269	1.38
6	A'	1265	1265	14.65
7	A'	1152	1152	16.53
8	A'	1070	1070	28.79
9	A'	1045	1045	15.20
10	A'	1015	1015	0.18
11	A'	963	963	5.01
12	A"	849	849	22.45
13	A"	737	737	10.47
14	A"	697	697	12.69
15	A"	588	588	88.28

Atom	x (Å)	y (Å)
C1	1.068	0.231
N2	0.000	1.057
N3	-1.116	0.301
N4	-0.725	-0.921
N5	0.636	-1.008
H6	2.095	0.554
H7	-0.062	2.061

	C1	N2	N3	N4	N5	H6	H7
C1		1.3496	2.1852	2.1316	1.3124	1.0771	2.1507
N2	1.3496		1.3480	2.1068	2.1605	2.1546	1.0065
N3	2.1852	1.3480		1.2833	2.1873	3.2215	2.0518
N4	2.1316	2.1068	1.2833		1.3641	3.1833	3.0555
N5	1.3124	2.1605	2.1873	1.3641		2.1379	3.1477
H6	1.0771	2.1546	3.2215	3.1833	2.1379		2.6315
H7	2.1507	1.0065	2.0518	3.0555	3.1477	2.6315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.200	C1	N2	H7	131.240
C1	N5	N4	105.559	N2	C1	N5	108.500
N2	C1	H6	124.839	N2	N3	N4	106.359
N3	N2	H7	120.560	N3	N4	N5	111.382
N5	C1	H6	126.661

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

using model chemistry: B2PLYP/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	0.110
2	N	-0.422
3	N	-0.015
4	N	-0.088
5	N	-0.226
6	H	0.260
7	H	0.380

	x	y	z	Total
	2.505	4.839	0.000	5.448
CHELPG
AIM
ESP

	x	y	z
x	5.729	0.154	0.000
y	0.154	5.633	0.000
z	0.000	0.000	2.570

<r²>	70.530
(<r²>)^1/2	8.398

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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