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	hartrees
Energy at 0K	-297.602546
Energy at 298.15K
HF Energy	-297.602546
Nuclear repulsion energy	229.948008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3177	0.53
2	A'	3177	3058	5.57
3	A'	3079	2964	22.78
4	A'	1537	1479	13.03
5	A'	1519	1462	29.08
6	A'	1459	1405	10.37
7	A'	1443	1389	1.61
8	A'	1314	1265	7.04
9	A'	1250	1203	1.83
10	A'	1187	1143	23.83
11	A'	1116	1074	33.56
12	A'	1054	1015	1.43
13	A'	1033	994	5.36
14	A'	970	934	6.41
15	A'	683	658	7.50
16	A'	343	330	1.32
17	A"	3166	3047	5.36
18	A"	1499	1443	9.95
19	A"	1152	1109	0.11
20	A"	839	808	18.44
21	A"	721	694	0.85
22	A"	650	625	6.49
23	A"	221	213	0.00
24	A"	26i	25i	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.088	-0.229	0.000
N2	0.000	0.573	0.000
N3	1.090	-0.223	0.000
N4	0.667	-1.441	0.000
N5	-0.692	-1.487	0.000
H6	-2.108	0.124	0.000
C7	0.123	2.025	0.000
H8	-0.878	2.458	0.000
H9	0.663	2.346	0.892
H10	0.663	2.346	-0.892

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3518	2.1785	2.1329	1.3188	1.0794	2.5582	2.6948	3.2390	3.2390
N2	1.3518		1.3503	2.1215	2.1732	2.1555	1.4567	2.0792	2.0924	2.0924
N3	2.1785	1.3503		1.2889	2.1849	3.2173	2.4475	3.3261	2.7532	2.7532
N4	2.1329	2.1215	1.2889		1.3600	3.1859	3.5079	4.1935	3.8904	3.8904
N5	1.3188	2.1732	2.1849	1.3600		2.1447	3.6048	3.9490	4.1620	4.1620
H6	1.0794	2.1555	3.2173	3.1859	2.1447		2.9306	2.6381	3.6620	3.6620
C7	2.5582	1.4567	2.4475	3.5079	3.6048	2.9306		1.0903	1.0912	1.0912
H8	2.6948	2.0792	3.3261	4.1935	3.9490	2.6381	1.0903		1.7838	1.7838
H9	3.2390	2.0924	2.7532	3.8904	4.1620	3.6620	1.0912	1.7838		1.7841
H10	3.2390	2.0924	2.7532	3.8904	4.1620	3.6620	1.0912	1.7838	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.461	C1	N2	C7	131.218
C1	N5	N4	105.529	N2	C1	N5	108.921
N2	C1	H6	124.523	N2	N3	N4	106.971
N2	C7	H8	108.579	N2	C7	H9	109.578
N2	C7	H10	109.578	N3	N2	C7	121.321
N3	N4	N5	111.118	N5	C1	H6	126.556
H8	C7	H9	109.710	H8	C7	H10	109.710
H9	C7	H10	109.666

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

using model chemistry: TPSSh/6-31+G**

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	-0.064
2	N	-0.010
3	N	0.003
4	N	-0.117
5	N	-0.174
6	H	0.186
7	C	-0.369
8	H	0.166
9	H	0.189
10	H	0.189

	x	y	z	Total
	-2.313	5.746	0.000	6.194
CHELPG
AIM
ESP

	x	y	z
x	7.886	0.159	0.000
y	0.159	9.137	0.000
z	0.000	0.000	4.941

<r²>	126.721
(<r²>)^1/2	11.257

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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