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	hartrees
Energy at 0K	-297.455544
Energy at 298.15K	-297.462968
HF Energy	-297.081051
Nuclear repulsion energy	229.118401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3665	3516	81.22
2	A'	3172	3043	1.23
3	A'	3067	2943	10.95
4	A'	1586	1522	45.41
5	A'	1512	1450	1.09
6	A'	1431	1373	0.64
7	A'	1418	1360	26.63
8	A'	1350	1295	2.89
9	A'	1250	1199	17.00
10	A'	1103	1058	1.86
11	A'	1075	1031	15.11
12	A'	1050	1008	18.41
13	A'	1005	964	0.68
14	A'	994	954	3.66
15	A'	688	660	2.88
16	A'	338	324	4.05
17	A"	3127	3000	7.22
18	A"	1501	1440	8.31
19	A"	1080	1036	1.20
20	A"	740	710	5.14
21	A"	708	680	13.92
22	A"	581	557	65.93
23	A"	272	261	0.03
24	A"	76	73	0.52

Atom	x (Å)	y (Å)	z (Å)
N1	-1.144	-0.056	0.000
C2	0.000	0.597	0.000
C3	0.177	2.070	0.000
H4	0.722	2.402	0.882
H5	0.722	2.402	-0.882
H6	-0.803	2.536	0.000
N7	0.991	-0.315	0.000
N8	0.452	-1.554	0.000
N9	-0.827	-1.381	0.000
H10	1.990	-0.199	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3174	2.5033	3.2099	3.2099	2.6148	2.1506	2.1883	1.3621	3.1367
C2	1.3174		1.4835	2.1347	2.1347	2.0985	1.3471	2.1981	2.1440	2.1430
C3	2.5033	1.4835		1.0890	1.0890	1.0851	2.5203	3.6345	3.5941	2.9040
H4	3.2099	2.1347	1.0890		1.7647	1.7672	2.8693	4.0621	4.1818	3.0246
H5	3.2099	2.1347	1.0890	1.7647		1.7672	2.8693	4.0621	4.1818	3.0246
H6	2.6148	2.0985	1.0851	1.7672	1.7672		3.3687	4.2782	3.9172	3.9087
N7	2.1506	1.3471	2.5203	2.8693	2.8693	3.3687		1.3512	2.1072	1.0053
N8	2.1883	2.1981	3.6345	4.0621	4.0621	4.2782	1.3512		1.2900	2.0498
N9	1.3621	2.1440	3.5941	4.1818	4.1818	3.9172	2.1072	1.2900		3.0543
H10	3.1367	2.1430	2.9040	3.0246	3.0246	3.9087	1.0053	2.0498	3.0543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.600	N1	C2	N7	107.626
N1	N9	N8	111.174	C2	N1	N9	106.276
C2	C3	H4	111.238	C2	C3	H5	111.238
C2	C3	H6	108.575	C2	N7	N8	109.103
C2	N7	H10	130.727	C3	C2	N7	125.774
H4	C3	H5	108.243	H4	C3	H6	108.743
H5	C3	H6	108.743	N7	N8	N9	105.821
N8	N7	H10	120.170

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 5-methyl-)

using model chemistry: B2PLYP/cc-pVTZ

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	N	-0.167
2	C	0.119
3	C	-0.291
4	H	0.115
5	H	0.115
6	H	0.137
7	N	-0.056
8	N	-0.090
9	N	-0.076
10	H	0.195

	x	y	z
x	7.345	0.246	0.000
y	0.246	8.814	0.000
z	0.000	0.000	4.572

<r²>	128.507
(<r²>)^1/2	11.336

All results from a given calculation for C2H4N4 (1H-Tetrazole, 5-methyl-)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 5-methyl-)