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	hartrees
Energy at 0K	-293.647170
Energy at 298.15K	-293.653730
Nuclear repulsion energy	216.354299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3385	3132	4.56
2	A'	3381	3128	19.15
3	A'	3198	2958	0.46
4	A'	1590	1471	9.49
5	A'	1495	1383	0.56
6	A'	1427	1321	18.39
7	A'	1358	1257	10.56
8	A'	1229	1137	2.93
9	A'	1133	1048	11.29
10	A'	1066	986	3.00
11	A'	1018	942	5.54
12	A'	983	909	7.05
13	A'	895	828	18.88
14	A'	819	758	6.95
15	A'	623	577	2.31
16	A'	297	274	0.34
17	A"	3354	3103	0.00
18	A"	1580	1462	9.92
19	A"	1130	1046	0.13
20	A"	772	714	10.17
21	A"	600	555	1.09
22	A"	530	490	3.02
23	A"	168	156	0.43
24	A"	64	59	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.131	-0.231	0.000
N2	0.000	0.615	0.000
N3	-1.212	-0.227	0.000
N4	-0.726	-1.542	0.000
N5	0.774	-1.568	0.000
H6	2.164	0.165	0.000
C7	-0.079	2.133	0.000
H8	-1.157	2.402	0.000
H9	0.416	2.536	0.913
H10	0.416	2.536	-0.913

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.4124	2.3431	2.2726	1.3837	1.1065	2.6552	3.4878	3.0004	3.0004
N2	1.4124		1.4763	2.2761	2.3161	2.2103	1.5194	2.1283	2.1671	2.1671
N3	2.3431	1.4763		1.4022	2.3962	3.3990	2.6178	2.6293	3.3348	3.3348
N4	2.2726	2.2761	1.4022		1.4993	3.3560	3.7312	3.9672	4.3324	4.3324
N5	1.3837	2.3161	2.3962	1.4993		2.2217	3.7974	4.4140	4.2196	4.2196
H6	1.1065	2.2103	3.3990	3.3560	2.2217		2.9836	4.0038	3.0841	3.0841
C7	2.6552	1.5194	2.6178	3.7312	3.7974	2.9836		1.1111	1.1139	1.1139
H8	3.4878	2.1283	2.6293	3.9672	4.4140	4.0038	1.1111		1.8235	1.8235
H9	3.0004	2.1671	3.3348	4.3324	4.2196	3.0841	1.1139	1.8235		1.8252
H10	3.0004	2.1671	3.3348	4.3324	4.2196	3.0841	1.1139	1.8235	1.8252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.395	C1	N2	C7	129.789
C1	N5	N4	103.976	N2	C1	N5	111.853
N2	C1	H6	122.212	N2	N3	N4	104.475
N2	C7	H8	106.986	N2	C7	H9	109.811
N2	C7	H10	109.811	N3	N2	C7	121.815
N3	N4	N5	111.300	N5	C1	H6	125.934
H8	C7	H9	110.078	H8	C7	H10	110.078
H9	C7	H10	110.030

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

using model chemistry: BLYP/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	0.056
2	N	-0.118
3	N	-0.052
4	N	-0.067
5	N	-0.147
6	H	0.115
7	C	-0.127
8	H	0.123
9	H	0.109
10	H	0.109

	x	y	z	Total
	1.756	4.847	0.000	5.156
CHELPG
AIM
ESP

	x	y	z
x	4.645	0.150	0.000
y	0.150	5.860	0.000
z	0.000	0.000	1.757

<r²>	137.521
(<r²>)^1/2	11.727

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

using model chemistry: BLYP/STO-3G

States and conformations

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