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	hartrees
Energy at 0K	-297.540008
Energy at 298.15K	-297.547498
Nuclear repulsion energy	230.187997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3679	3532	82.40
2	A	3173	3046	1.39
3	A	3063	2941	10.81
4	A	1618	1553	49.85
5	A	1504	1444	0.25
6	A	1430	1373	28.60
7	A	1421	1364	7.36
8	A	1383	1328	2.49
9	A	1300	1248	19.72
10	A	1138	1092	7.42
11	A	1098	1054	1.88
12	A	1083	1040	30.00
13	A	1029	988	0.45
14	A	992	952	0.48
15	A	695	667	3.07
16	A	335	322	4.24
17	A	3128	3003	8.16
18	A	1481	1422	10.76
19	A	1064	1022	2.01
20	A	745	715	6.96
21	A	714	685	24.54
22	A	628	602	60.73
23	A	272	261	0.04
24	A	88	84	0.38

Atom	x (Å)	y (Å)	z (Å)
N1	-1.136	-0.061	0.000
C2	0.000	0.595	0.000
C3	0.170	2.065	0.000
H4	0.713	2.404	0.884
H5	0.713	2.404	-0.884
H6	-0.815	2.525	0.000
N7	0.987	-0.317	0.000
N8	0.450	-1.547	0.000
N9	-0.818	-1.374	0.000
H10	1.987	-0.202	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3115	2.4957	3.2057	3.2057	2.6063	2.1378	2.1723	1.3500	3.1252
C2	1.3115		1.4803	2.1360	2.1360	2.0951	1.3440	2.1882	2.1319	2.1405
C3	2.4957	1.4803		1.0912	1.0912	1.0871	2.5187	3.6227	3.5783	2.9052
H4	3.2057	2.1360	1.0912		1.7682	1.7693	2.8744	4.0568	4.1709	3.0324
H5	3.2057	2.1360	1.0912	1.7682		1.7693	2.8744	4.0568	4.1709	3.0324
H6	2.6063	2.0951	1.0871	1.7693	1.7693		3.3654	4.2635	3.8987	3.9096
N7	2.1378	1.3440	2.5187	2.8744	2.8744	3.3654		1.3415	2.0916	1.0062
N8	2.1723	2.1882	3.6227	4.0568	4.0568	4.2635	1.3415		1.2799	2.0418
N9	1.3500	2.1319	3.5783	4.1709	4.1709	3.8987	2.0916	1.2799		3.0397
H10	3.1252	2.1405	2.9052	3.0324	3.0324	3.9096	1.0062	2.0418	3.0397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.637	N1	C2	N7	107.224
N1	N9	N8	111.353	C2	N1	N9	106.440
C2	C3	H4	111.437	C2	C3	H5	111.437
C2	C3	H6	108.411	C2	N7	N8	109.143
C2	N7	H10	130.679	C3	C2	N7	126.139
H4	C3	H5	108.232	H4	C3	H6	108.625
H5	C3	H6	108.625	N7	N8	N9	105.840
N8	N7	H10	120.178

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

using model chemistry: B1B95/6-311G**

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	-0.271
2	C	0.319
3	C	-0.311
4	H	0.151
5	H	0.151
6	H	0.169
7	N	-0.342
8	N	-0.028
9	N	-0.097
10	H	0.259

	x	y	z	Total
	4.165	3.997	0.000	5.772
CHELPG
AIM
ESP

	x	y	z
x	6.908	0.262	0.000
y	0.262	8.316	0.000
z	0.000	0.000	4.080

<r²>	127.453
(<r²>)^1/2	11.290

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

using model chemistry: B1B95/6-311G**

States and conformations

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