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	hartrees
Energy at 0K	-297.255786
Energy at 298.15K	-297.263047
Nuclear repulsion energy	228.863030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3188	1.00
2	A	3113	3078	1.71
3	A	3090	3055	4.38
4	A	3007	2972	20.88
5	A	1482	1465	20.16
6	A	1463	1446	19.73
7	A	1436	1420	13.52
8	A	1402	1386	2.43
9	A	1396	1380	1.72
10	A	1273	1258	5.03
11	A	1200	1187	1.25
12	A	1152	1139	13.87
13	A	1106	1093	4.67
14	A	1084	1071	29.41
15	A	1027	1015	2.11
16	A	999	987	5.93
17	A	943	932	7.77
18	A	796	787	18.54
19	A	705	697	0.95
20	A	676	669	5.16
21	A	634	627	6.10
22	A	344	340	1.48
23	A	216	214	0.02
24	A	27	27	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	1.079	-0.003
N2	-0.576	0.029	-0.015
N3	0.163	-1.114	-0.006
N4	1.416	-0.741	0.006
N5	1.528	0.622	0.007
H6	-0.025	2.123	-0.008
C7	-2.032	-0.015	0.009
H8	-2.426	0.949	-0.341
H9	-2.371	-0.817	-0.660
H10	-2.392	-0.213	1.030

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3553	2.1963	2.1459	1.3289	1.0876	2.5583	2.7304	3.3260	3.1439
N2	1.3553		1.3614	2.1364	2.1860	2.1654	1.4566	2.0912	2.0871	2.1096
N3	2.1963	1.3614		1.3073	2.2077	3.2425	2.4549	3.3273	2.6346	2.9011
N4	2.1459	2.1364	1.3073		1.3674	3.2067	3.5239	4.2118	3.8466	3.9794
N5	1.3289	2.1860	2.2077	1.3674		2.1603	3.6163	3.9825	4.2097	4.1368
H6	1.0876	2.1654	3.2425	3.2067	2.1603		2.9326	2.6932	3.8182	3.4848
C7	2.5583	1.4566	2.4549	3.5239	3.6163	2.9326		1.0988	1.0987	1.1010
H8	2.7304	2.0912	3.3273	4.2118	3.9825	2.6932	1.0988		1.7958	1.7984
H9	3.3260	2.0871	2.6346	3.8466	4.2097	3.8182	1.0987	1.7958		1.7952
H10	3.1439	2.1096	2.9011	3.9794	4.1368	3.4848	1.1010	1.7984	1.7952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.887	C1	N2	C7	130.925
C1	N5	N4	105.470	N2	C1	N5	109.055
N2	C1	H6	124.480	N2	N3	N4	106.346
N2	C7	H8	109.045	N2	C7	H9	108.720
N2	C7	H10	110.372	N3	N2	C7	121.150
N3	N4	N5	111.241	N5	C1	H6	126.464
H8	C7	H9	109.616	H8	C7	H10	109.673
H9	C7	H10	109.397

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

using model chemistry: PBEPBE/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	-0.071
2	N	0.007
3	N	-0.024
4	N	-0.133
5	N	-0.158
6	H	0.182
7	C	-0.393
8	H	0.184
9	H	0.207
10	H	0.199

	x	y	z	Total
	-5.555	2.555	-0.014	6.114
CHELPG
AIM
ESP

	x	y	z
x	9.590	0.059	-0.036
y	0.059	8.188	-0.006
z	-0.036	-0.006	5.131

<r²>	127.768
(<r²>)^1/2	11.303

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

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

States and conformations

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