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	hartrees
Energy at 0K	-297.261869
Energy at 298.15K
Nuclear repulsion energy	231.614797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3327	3164	0.55
2	A'	3207	3050	3.61
3	A'	3106	2954	17.74
4	A'	1568	1491	27.97
5	A'	1540	1465	20.02
6	A'	1484	1411	0.60
7	A'	1474	1401	4.09
8	A'	1372	1305	6.46
9	A'	1295	1232	4.97
10	A'	1226	1166	16.25
11	A'	1148	1092	33.61
12	A'	1090	1037	8.44
13	A'	1071	1019	0.50
14	A'	1010	960	7.00
15	A'	712	677	8.49
16	A'	356	339	1.45
17	A"	3193	3037	4.19
18	A"	1504	1431	10.69
19	A"	1163	1106	0.07
20	A"	854	812	12.91
21	A"	745	709	0.75
22	A"	675	642	7.43
23	A"	230	218	0.00
24	A"	25i	24i	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.080	-0.226	0.000
N2	0.000	0.567	0.000
N3	1.089	-0.217	0.000
N4	0.661	-1.432	0.000
N5	-0.690	-1.478	0.000
H6	-2.100	0.130	0.000
C7	0.119	2.008	0.000
H8	-0.882	2.440	0.000
H9	0.660	2.330	0.892
H10	0.660	2.330	-0.892

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3402	2.1694	2.1184	1.3117	1.0800	2.5354	2.6739	3.2183	3.2183
N2	1.3402		1.3420	2.1060	2.1587	2.1445	1.4453	2.0705	2.0830	2.0830
N3	2.1694	1.3420		1.2887	2.1809	3.2077	2.4265	3.3085	2.7326	2.7326
N4	2.1184	2.1060	1.2887		1.3517	3.1725	3.4823	4.1689	3.8668	3.8668
N5	1.3117	2.1587	2.1809	1.3517		2.1393	3.5786	3.9235	4.1378	4.1378
H6	1.0800	2.1445	3.2077	3.1725	2.1393		2.9064	2.6112	3.6397	3.6397
C7	2.5354	1.4453	2.4265	3.4823	3.5786	2.9064		1.0909	1.0917	1.0917
H8	2.6739	2.0705	3.3085	4.1689	3.9235	2.6112	1.0909		1.7845	1.7845
H9	3.2183	2.0830	2.7326	3.8668	4.1378	3.6397	1.0917	1.7845		1.7843
H10	3.2183	2.0830	2.7326	3.8668	4.1378	3.6397	1.0917	1.7845	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.964	C1	N2	C7	131.031
C1	N5	N4	105.368	N2	C1	N5	108.973
N2	C1	H6	124.420	N2	N3	N4	106.346
N2	C7	H8	108.641	N2	C7	H9	109.591
N2	C7	H10	109.591	N3	N2	C7	121.005
N3	N4	N5	111.350	N5	C1	H6	126.607
H8	C7	H9	109.695	H8	C7	H10	109.695
H9	C7	H10	109.610

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

using model chemistry: HSEh1PBE/6-31G*

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	0.242
2	N	-0.278
3	N	-0.059
4	N	-0.085
5	N	-0.318
6	H	0.221
7	C	-0.380
8	H	0.204
9	H	0.227
10	H	0.227

	x	y	z	Total
	-2.229	5.497	0.000	5.932
CHELPG
AIM
ESP

	x	y	z
x	6.731	0.059	0.000
y	0.059	7.821	0.000
z	0.000	0.000	3.725

<r²>	124.702
(<r²>)^1/2	11.167

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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