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	hartrees
Energy at 0K	-297.413861
Energy at 298.15K	-297.421116
HF Energy	-297.413861
Nuclear repulsion energy	227.388926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3594	3532	55.63
2	A'	3113	3060	2.53
3	A'	3000	2948	17.53
4	A'	1544	1517	46.31
5	A'	1470	1445	1.73
6	A'	1395	1371	0.75
7	A'	1371	1347	28.82
8	A'	1319	1296	3.77
9	A'	1220	1199	17.54
10	A'	1076	1057	2.80
11	A'	1047	1029	16.84
12	A'	1006	989	13.34
13	A'	978	961	2.33
14	A'	965	948	3.81
15	A'	676	664	2.08
16	A'	332	326	3.63
17	A"	3064	3011	9.61
18	A"	1462	1437	10.38
19	A"	1044	1026	1.26
20	A"	713	701	4.53
21	A"	679	667	20.84
22	A"	544	535	67.82
23	A"	254	250	0.04
24	A"	66	64	0.50

Atom	x (Å)	y (Å)	z (Å)
N1	-1.153	-0.059	0.000
C2	0.000	0.605	0.000
C3	0.180	2.086	0.000
H4	0.730	2.421	0.890
H5	0.730	2.421	-0.890
H6	-0.807	2.559	0.000
N7	0.997	-0.319	0.000
N8	0.455	-1.568	0.000
N9	-0.833	-1.390	0.000
H10	2.002	-0.200	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3306	2.5253	3.2388	3.2388	2.6406	2.1648	2.2047	1.3684	3.1583
C2	1.3306		1.4911	2.1499	2.1499	2.1133	1.3591	2.2203	2.1621	2.1583
C3	2.5253	1.4911		1.0989	1.0989	1.0946	2.5392	3.6637	3.6201	2.9232
H4	3.2388	2.1499	1.0989		1.7802	1.7819	2.8929	4.0960	4.2141	3.0462
H5	3.2388	2.1499	1.0989	1.7802		1.7819	2.8929	4.0960	4.2141	3.0462
H6	2.6406	2.1133	1.0946	1.7819	1.7819		3.3958	4.3150	3.9484	3.9373
N7	2.1648	1.3591	2.5392	2.8929	2.8929	3.3958		1.3612	2.1199	1.0129
N8	2.2047	2.2203	3.6637	4.0960	4.0960	4.3150	1.3612		1.3004	2.0651
N9	1.3684	2.1621	3.6201	4.2141	4.2141	3.9484	2.1199	1.3004		3.0749
H10	3.1583	2.1583	2.9232	3.0462	3.0462	3.9373	1.0129	2.0651	3.0749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	127.016	N1	C2	N7	106.888
N1	N9	N8	111.174	C2	N1	N9	106.730
C2	C3	H4	111.346	C2	C3	H5	111.346
C2	C3	H6	108.632	C2	N7	N8	109.813
C2	N7	H10	130.365	C3	C2	N7	126.097
H4	C3	H5	108.219	H4	C3	H6	108.613
H5	C3	H6	108.613	N7	N8	N9	105.395
N8	N7	H10	119.821

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

using model chemistry: B97D3/6-31+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	N	-0.176
2	C	0.110
3	C	-0.533
4	H	0.183
5	H	0.183
6	H	0.204
7	N	-0.255
8	N	-0.015
9	N	-0.025
10	H	0.324

	x	y	z	Total
	4.198	4.215	0.000	5.949
CHELPG
AIM
ESP

	x	y	z
x	8.096	0.228	0.000
y	0.228	9.585	0.000
z	0.000	0.000	5.125

<r²>	130.367
(<r²>)^1/2	11.418

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

using model chemistry: B97D3/6-31+G**

States and conformations

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