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	hartrees
Energy at 0K	-53.268733
Energy at 298.15K	-53.276025
Nuclear repulsion energy	118.945313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3644	3519	70.58
2	A	3166	3058	6.64
3	A	3062	2957	18.41
4	A	1577	1523	41.98
5	A	1494	1443	0.85
6	A	1418	1370	0.61
7	A	1401	1353	33.32
8	A	1356	1309	6.75
9	A	1274	1230	22.46
10	A	1100	1063	7.59
11	A	1064	1027	9.60
12	A	1046	1010	22.14
13	A	991	957	0.22
14	A	982	949	0.95
15	A	672	649	3.93
16	A	327	316	3.33
17	A	3123	3016	19.19
18	A	1484	1433	12.91
19	A	1054	1018	1.54
20	A	713	689	5.55
21	A	690	666	24.46
22	A	572	552	71.06
23	A	264	255	0.00
24	A	66	64	0.43

Atom	x (Å)	y (Å)	z (Å)
N1	-1.185	-0.046	0.000
C2	0.000	0.563	0.000
C3	0.252	2.055	0.000
H4	0.819	2.362	0.896
H5	0.819	2.362	-0.896
H6	-0.719	2.571	0.000
N7	0.963	-0.404	0.000
N8	0.362	-1.635	0.000
N9	-0.922	-1.400	0.000
H10	1.980	-0.337	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3322	2.5457	3.2583	3.2583	2.6582	2.1778	2.2175	1.3790	3.1779
C2	1.3322		1.5132	2.1701	2.1701	2.1326	1.3651	2.2279	2.1688	2.1746
C3	2.5457	1.5132		1.1035	1.1035	1.0996	2.5598	3.6920	3.6492	2.9502
H4	3.2583	2.1701	1.1035		1.7916	1.7919	2.9109	4.1218	4.2410	3.0710
H5	3.2583	2.1701	1.1035	1.7916		1.7919	2.9109	4.1218	4.2410	3.0710
H6	2.6582	2.1326	1.0996	1.7919	1.7919		3.4176	4.3428	3.9761	3.9668
N7	2.1778	1.3651	2.5598	2.9109	2.9109	3.4176		1.3705	2.1326	1.0186
N8	2.2175	2.2279	3.6920	4.1218	4.1218	4.3428	1.3705		1.3054	2.0748
N9	1.3790	2.1688	3.6492	4.2410	4.2410	3.9761	2.1326	1.3054		3.0908
H10	3.1779	2.1746	2.9502	3.0710	3.0710	3.9668	1.0186	2.0748	3.0908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.814	N1	C2	N7	107.683
N1	N9	N8	111.361	C2	N1	N9	106.238
C2	C3	H4	111.089	C2	C3	H5	111.089
C2	C3	H6	108.375	C2	N7	N8	109.064
C2	N7	H10	131.096	C3	C2	N7	125.503
H4	C3	H5	108.537	H4	C3	H6	108.850
H5	C3	H6	108.850	N7	N8	N9	105.654
N8	N7	H10	119.840

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

using model chemistry: B3LYP/CEP-31G*

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	0.149
2	C	-0.479
3	C	-0.413
4	H	0.161
5	H	0.161
6	H	0.199
7	N	-0.002
8	N	-0.056
9	N	-0.082
10	H	0.361

	x	y	z	Total
	4.434	3.950	0.000	5.938
CHELPG
AIM
ESP

	x	y	z
x	7.120	0.336	0.000
y	0.336	8.511	0.000
z	0.000	0.000	4.004

<r²>	106.126
(<r²>)^1/2	10.302

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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