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	hartrees
Energy at 0K	-297.512943
Energy at 298.15K	-297.520199
Nuclear repulsion energy	226.361982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3538	3519	46.00
2	A	3076	3059	2.18
3	A	2971	2955	14.02
4	A	1511	1503	40.45
5	A	1455	1447	1.59
6	A	1379	1371	0.22
7	A	1349	1341	22.34
8	A	1294	1286	3.13
9	A	1191	1184	14.49
10	A	1056	1050	0.96
11	A	1027	1022	19.00
12	A	981	975	6.82
13	A	959	953	4.39
14	A	934	929	6.96
15	A	663	659	2.63
16	A	326	324	3.37
17	A	3021	3005	9.66
18	A	1449	1441	6.94
19	A	1040	1034	1.58
20	A	708	704	4.08
21	A	681	677	12.68
22	A	537	534	60.09
23	A	262	260	0.06
24	A	84	84	0.37

Atom	x (Å)	y (Å)	z (Å)
N1	-1.158	-0.052	0.000
C2	0.000	0.605	0.000
C3	0.184	2.091	0.000
H4	0.738	2.430	0.890
H5	0.738	2.430	-0.890
H6	-0.803	2.569	0.000
N7	1.001	-0.318	0.000
N8	0.455	-1.577	0.000
N9	-0.839	-1.397	0.000
H10	2.010	-0.203	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3317	2.5285	3.2475	3.2475	2.6450	2.1753	2.2204	1.3824	3.1720
C2	1.3317		1.4969	2.1599	2.1599	2.1218	1.3616	2.2296	2.1707	2.1666
C3	2.5285	1.4969		1.1018	1.1018	1.0972	2.5435	3.6782	3.6346	2.9320
H4	3.2475	2.1599	1.1018		1.7804	1.7854	2.9001	4.1144	4.2332	3.0565
H5	3.2475	2.1599	1.1018	1.7804		1.7854	2.9001	4.1144	4.2332	3.0565
H6	2.6450	2.1218	1.0972	1.7854	1.7854		3.4044	4.3333	3.9662	3.9499
N7	2.1753	1.3616	2.5435	2.9001	2.9001	3.4044		1.3724	2.1325	1.0159
N8	2.2204	2.2296	3.6782	4.1144	4.1144	4.3333	1.3724		1.3065	2.0750
N9	1.3824	2.1707	3.6346	4.2332	4.2332	3.9662	2.1325	1.3065		3.0888
H10	3.1720	2.1666	2.9320	3.0565	3.0565	3.9499	1.0159	2.0750	3.0888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.641	N1	C2	N7	107.735
N1	N9	N8	111.306	C2	N1	N9	106.206
C2	C3	H4	111.530	C2	C3	H5	111.530
C2	C3	H6	108.778	C2	N7	N8	109.273
C2	N7	H10	130.819	C3	C2	N7	125.625
H4	C3	H5	107.795	H4	C3	H6	108.561
H5	C3	H6	108.561	N7	N8	N9	105.480
N8	N7	H10	119.908

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

using model chemistry: BLYP/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	N	-0.251
2	C	0.432
3	C	-0.463
4	H	0.135
5	H	0.135
6	H	0.158
7	N	-0.216
8	N	-0.093
9	N	-0.101
10	H	0.265

	x	y	z	Total
	3.936	3.831	0.000	5.493
CHELPG
AIM
ESP

	x	y	z
x	7.152	0.304	0.000
y	0.304	8.762	0.000
z	0.000	0.000	4.186

<r²>	130.658
(<r²>)^1/2	11.431

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

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

States and conformations

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