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	hartrees
Energy at 0K	-258.169210
Energy at 298.15K	-258.174833
HF Energy	-258.169210
Nuclear repulsion energy	167.075732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3537	101.47
2	A'	3313	3181	2.32
3	A'	1522	1462	17.33
4	A'	1475	1417	9.51
5	A'	1318	1265	17.09
6	A'	1280	1229	1.91
7	A'	1154	1108	12.52
8	A'	1094	1050	26.11
9	A'	1078	1035	23.28
10	A'	1017	977	1.12
11	A'	983	944	3.28
12	A"	852	818	22.87
13	A"	740	710	8.60
14	A"	692	665	12.15
15	A"	594	570	83.90

Atom	x (Å)	y (Å)
C1	1.067	0.235
N2	0.000	1.052
N3	-1.117	0.303
N4	-0.721	-0.924
N5	0.632	-1.006
H6	2.097	0.557
H7	-0.060	2.060

	C1	N2	N3	N4	N5	H6	H7
C1		1.3440	2.1845	2.1301	1.3150	1.0793	2.1450
N2	1.3440		1.3445	2.1030	2.1532	2.1544	1.0095
N3	2.1845	1.3445		1.2889	2.1844	3.2235	2.0498
N4	2.1301	2.1030	1.2889		1.3553	3.1832	3.0555
N5	1.3150	2.1532	2.1844	1.3553		2.1427	3.1432
H6	1.0793	2.1544	3.2235	3.1832	2.1427		2.6287
H7	2.1450	1.0095	2.0498	3.0555	3.1432	2.6287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.688	C1	N2	H7	130.877
C1	N5	N4	105.815	N2	C1	N5	108.141
N2	C1	H6	125.145	N2	N3	N4	105.973
N3	N2	H7	120.435	N3	N4	N5	111.383
N5	C1	H6	126.714

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

using model chemistry: B3PW91/6-31+G**

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	0.004
2	N	-0.286
3	N	-0.011
4	N	-0.008
5	N	-0.248
6	H	0.200
7	H	0.349

	x	y	z	Total
	2.635	4.912	0.000	5.574
CHELPG
AIM
ESP

	x	y	z
x	6.429	0.060	0.000
y	0.060	6.360	0.000
z	0.000	0.000	3.510

<r²>	70.354
(<r²>)^1/2	8.388

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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