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	hartrees
Energy at 0K	-293.749944
Energy at 298.15K	-293.756788
Nuclear repulsion energy	219.873220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3117	31.67
2	A'	3489	3114	3.00
3	A'	3301	2946	0.31
4	A'	1634	1458	10.45
5	A'	1549	1382	1.15
6	A'	1512	1349	25.94
7	A'	1441	1286	10.69
8	A'	1308	1167	4.57
9	A'	1216	1085	4.42
10	A'	1155	1031	12.02
11	A'	1083	966	8.25
12	A'	1050	937	6.72
13	A'	976	871	23.01
14	A'	904	807	4.45
15	A'	670	598	4.11
16	A'	315	281	0.58
17	A"	3462	3089	0.31
18	A"	1622	1448	11.07
19	A"	1176	1049	0.19
20	A"	828	739	8.55
21	A"	640	571	1.30
22	A"	571	510	3.69
23	A"	184	164	0.32
24	A"	68	61	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.120	-0.230	0.000
N2	0.000	0.604	0.000
N3	-1.183	-0.224	0.000
N4	-0.710	-1.516	0.000
N5	0.752	-1.544	0.000
H6	2.149	0.156	0.000
C7	-0.087	2.102	0.000
H8	-1.160	2.364	0.000
H9	0.401	2.507	0.906
H10	0.401	2.507	-0.906

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3964	2.3033	2.2374	1.3652	1.0984	2.6259	3.4535	2.9716	2.9716
N2	1.3964		1.4437	2.2355	2.2759	2.1946	1.5008	2.1081	2.1461	2.1461
N3	2.3033	1.4437		1.3756	2.3425	3.3531	2.5710	2.5884	3.2849	3.2849
N4	2.2374	2.2355	1.3756		1.4628	3.3123	3.6711	3.9060	4.2713	4.2713
N5	1.3652	2.2759	2.3425	1.4628		2.2007	3.7417	4.3509	4.1667	4.1667
H6	1.0984	2.1946	3.3531	3.3123	2.2007		2.9639	3.9771	3.0662	3.0662
C7	2.6259	1.5008	2.5710	3.6711	3.7417	2.9639		1.1036	1.1061	1.1061
H8	3.4535	2.1081	2.5884	3.9060	4.3509	3.9771	1.1036		1.8100	1.8100
H9	2.9716	2.1461	3.2849	4.2713	4.1667	3.0662	1.1061	1.8100		1.8115
H10	2.9716	2.1461	3.2849	4.2713	4.1667	3.0662	1.1061	1.8100	1.8115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.373	C1	N2	C7	129.986
C1	N5	N4	104.538	N2	C1	N5	110.995
N2	C1	H6	122.768	N2	N3	N4	104.895
N2	C7	H8	107.088	N2	C7	H9	109.896
N2	C7	H10	109.896	N3	N2	C7	121.641
N3	N4	N5	111.200	N5	C1	H6	126.238
H8	C7	H9	109.989	H8	C7	H10	109.989
H9	C7	H10	109.940

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

using model chemistry: B3LYP/STO-3G

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	0.065
2	N	-0.129
3	N	-0.053
4	N	-0.070
5	N	-0.157
6	H	0.121
7	C	-0.127
8	H	0.127
9	H	0.112
10	H	0.112

	x	y	z	Total
	1.865	4.998	0.000	5.335
CHELPG
AIM
ESP

	x	y	z
x	4.412	0.146	0.000
y	0.146	5.460	0.000
z	0.000	0.000	1.727

<r²>	134.072
(<r²>)^1/2	11.579

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

using model chemistry: B3LYP/STO-3G

States and conformations

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