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	hartrees
Energy at 0K	-258.062779
Energy at 298.15K	-258.068284
HF Energy	-258.062779
Nuclear repulsion energy	165.758224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3513	71.82
2	A'	3213	3177	1.86
3	A'	1446	1430	14.19
4	A'	1401	1385	7.77
5	A'	1229	1215	3.49
6	A'	1208	1194	12.76
7	A'	1112	1100	15.90
8	A'	1020	1009	25.00
9	A'	987	976	8.92
10	A'	966	955	6.64
11	A'	918	907	7.29
12	A"	799	790	30.44
13	A"	712	704	8.97
14	A"	673	666	14.21
15	A"	560	554	63.50

Atom	x (Å)	y (Å)
C1	1.072	0.233
N2	0.000	1.059
N3	-1.120	0.300
N4	-0.728	-0.925
N5	0.637	-1.010
H6	2.108	0.557
H7	-0.062	2.073

	C1	N2	N3	N4	N5	H6	H7
C1		1.3540	2.1940	2.1405	1.3174	1.0847	2.1616
N2	1.3540		1.3533	2.1133	2.1656	2.1665	1.0154
N3	2.1940	1.3533		1.2863	2.1925	3.2382	2.0644
N4	2.1405	2.1133	1.2863		1.3678	3.1995	3.0705
N5	1.3174	2.1656	2.1925	1.3678		2.1496	3.1616
H6	1.0847	2.1665	3.2382	3.1995	2.1496		2.6465
H7	2.1616	1.0154	2.0644	3.0705	3.1616	2.6465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.271	C1	N2	H7	131.125
C1	N5	N4	105.702	N2	C1	N5	108.316
N2	C1	H6	124.973	N2	N3	N4	106.352
N3	N2	H7	120.604	N3	N4	N5	111.359
N5	C1	H6	126.710

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

using model chemistry: PBEPBE/TZVP

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	-0.134
2	N	-0.081
3	N	-0.070
4	N	-0.081
5	N	-0.035
6	H	0.139
7	H	0.263

	x	y	z	Total
	2.492	4.781	0.000	5.392
CHELPG
AIM
ESP

	x	y	z
x	6.462	0.123	0.000
y	0.123	6.410	0.000
z	0.000	0.000	3.309

<r²>	71.219
(<r²>)^1/2	8.439

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

using model chemistry: PBEPBE/TZVP

States and conformations

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