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	hartrees
Energy at 0K	-295.821172
Energy at 298.15K	-295.828903
Nuclear repulsion energy	234.540815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3438	3113	0.05
2	A'	3299	2987	9.86
3	A'	3208	2905	27.48
4	A'	1696	1535	52.70
5	A'	1658	1502	10.29
6	A'	1611	1459	7.15
7	A'	1587	1437	17.75
8	A'	1537	1392	9.91
9	A'	1420	1286	9.84
10	A'	1336	1210	30.08
11	A'	1250	1132	47.30
12	A'	1158	1048	1.06
13	A'	1147	1038	19.71
14	A'	1102	998	4.62
15	A'	746	675	14.82
16	A'	380	344	1.41
17	A"	3291	2980	11.17
18	A"	1598	1447	7.41
19	A"	1257	1138	0.34
20	A"	1014	919	6.66
21	A"	815	738	1.33
22	A"	728	659	10.67
23	A"	236	214	0.01
24	A"	57	51	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.066	-0.231	0.000
N2	0.000	0.557	0.000
N3	1.066	-0.226	0.000
N4	0.658	-1.410	0.000
N5	-0.677	-1.461	0.000
H6	-2.077	0.117	0.000
C7	0.119	1.996	0.000
H8	-0.873	2.425	0.000
H9	0.652	2.321	0.883
H10	0.652	2.321	-0.883

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3260	2.1323	2.0883	1.2902	1.0685	2.5232	2.6627	3.2012	3.2012
N2	1.3260		1.3230	2.0741	2.1290	2.1227	1.4439	2.0616	2.0778	2.0778
N3	2.1323	1.3230		1.2522	2.1363	3.1613	2.4156	3.2846	2.7279	2.7279
N4	2.0883	2.0741	1.2522		1.3357	3.1315	3.4484	4.1289	3.8343	3.8343
N5	1.2902	2.1290	2.1363	1.3357		2.1093	3.5480	3.8908	4.1054	4.1054
H6	1.0685	2.1227	3.1613	3.1315	2.1093		2.8903	2.6026	3.6174	3.6174
C7	2.5232	1.4439	2.4156	3.4484	3.5480	2.8903		1.0813	1.0815	1.0815
H8	2.6627	2.0616	3.2846	4.1289	3.8908	2.6026	1.0813		1.7658	1.7658
H9	3.2012	2.0778	2.7279	3.8343	4.1054	3.6174	1.0815	1.7658		1.7665
H10	3.2012	2.0778	2.7279	3.8343	4.1054	3.6174	1.0815	1.7658	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.212	C1	N2	C7	131.220
C1	N5	N4	105.352	N2	C1	N5	108.922
N2	C1	H6	124.518	N2	N3	N4	107.273
N2	C7	H8	108.600	N2	C7	H9	109.894
N2	C7	H10	109.894	N3	N2	C7	121.569
N3	N4	N5	111.242	N5	C1	H6	126.560
H8	C7	H9	109.464	H8	C7	H10	109.464
H9	C7	H10	109.508

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

using model chemistry: HF/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	C	0.090
2	N	-0.138
3	N	-0.078
4	N	-0.067
5	N	-0.252
6	H	0.199
7	C	-0.294
8	H	0.170
9	H	0.185
10	H	0.185

	x	y	z	Total
	-2.311	5.517	0.000	5.982
CHELPG
AIM
ESP

	x	y	z
x	6.508	0.070	0.000
y	0.070	7.608	0.000
z	0.000	0.000	4.011

<r²>	122.731
(<r²>)^1/2	11.078

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

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

States and conformations

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