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	hartrees
Energy at 0K	-297.475559
Energy at 298.15K	-297.482996
Nuclear repulsion energy	231.387006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3291	3164	0.49
2	A	3185	3062	0.09
3	A	3146	3025	7.22
4	A	3067	2949	21.88
5	A	1539	1480	28.52
6	A	1508	1450	12.43
7	A	1482	1425	10.29
8	A	1460	1403	0.23
9	A	1436	1381	3.27
10	A	1349	1297	5.09
11	A	1281	1231	4.00
12	A	1204	1157	16.66
13	A	1149	1104	0.00
14	A	1134	1090	30.71
15	A	1084	1042	2.12
16	A	1041	1001	12.96
17	A	998	960	11.61
18	A	865	831	10.12
19	A	743	714	1.61
20	A	704	677	7.80
21	A	673	647	6.57
22	A	355	341	2.28
23	A	229	220	0.00
24	A	30	29	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.282	1.068	-0.000
N2	0.569	0.031	-0.000
N3	-0.162	-1.097	-0.000
N4	-1.398	-0.735	0.000
N5	-1.514	0.612	0.000
H6	0.020	2.104	-0.000
C7	2.013	-0.013	0.000
H8	2.412	0.475	0.893
H9	2.305	-1.063	-0.000
H10	2.412	0.475	-0.893

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3415	2.1685	2.1210	1.3137	1.0787	2.5372	2.8992	3.3515	2.8991
N2	1.3415		1.3441	2.1110	2.1621	2.1442	1.4452	2.0955	2.0518	2.0955
N3	2.1685	1.3441		1.2878	2.1787	3.2059	2.4307	3.1456	2.4671	3.1457
N4	2.1210	2.1110	1.2878		1.3521	3.1737	3.4872	4.0962	3.7173	4.0962
N5	1.3137	2.1621	2.1787	1.3521		2.1399	3.5821	4.0282	4.1696	4.0282
H6	1.0787	2.1442	3.2059	3.1737	2.1399		2.9074	3.0280	3.9048	3.0279
C7	2.5372	1.4452	2.4307	3.4872	3.5821	2.9074		1.0927	1.0898	1.0927
H8	2.8992	2.0955	3.1456	4.0962	4.0282	3.0280	1.0927		1.7818	1.7854
H9	3.3515	2.0518	2.4671	3.7173	4.1696	3.9048	1.0898	1.7818		1.7818
H10	2.8991	2.0955	3.1457	4.0962	4.0282	3.0279	1.0927	1.7854	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.696	C1	N2	C7	131.095
C1	N5	N4	105.424	N2	C1	N5	109.028
N2	C1	H6	124.378	N2	N3	N4	106.637
N2	C7	H8	110.546	N2	C7	H9	107.242
N2	C7	H10	110.546	N3	N2	C7	121.209
N3	N4	N5	111.216	N5	C1	H6	126.595
H8	C7	H9	109.454	H8	C7	H10	109.559
H9	C7	H10	109.454

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.070
2	N	0.001
3	N	-0.114
4	N	-0.091
5	N	-0.232
6	H	0.186
7	C	-0.384
8	H	0.180
9	H	0.202
10	H	0.180

	x	y	z	Total
	5.215	2.386	0.000	5.735
CHELPG
AIM
ESP

	x	y	z
x	8.270	0.148	0.003
y	0.148	6.975	0.001
z	0.003	0.001	4.144

<r²>	124.755
(<r²>)^1/2	11.169

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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