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	hartrees
Energy at 0K	-297.533370
Energy at 298.15K	-297.540861
Nuclear repulsion energy	230.184311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3692	3539	66.51
2	A	3174	3043	2.49
3	A	3067	2940	13.24
4	A	1624	1556	50.01
5	A	1518	1455	0.10
6	A	1439	1379	20.12
7	A	1432	1373	14.88
8	A	1390	1332	2.91
9	A	1306	1252	20.35
10	A	1138	1091	7.04
11	A	1101	1056	1.19
12	A	1088	1043	30.56
13	A	1030	987	0.26
14	A	998	957	0.53
15	A	695	667	3.23
16	A	335	321	4.26
17	A	3128	2999	10.66
18	A	1499	1437	11.33
19	A	1072	1028	2.07
20	A	746	715	7.73
21	A	717	688	27.02
22	A	626	600	66.15
23	A	272	260	0.04
24	A	93	89	0.44

Atom	x (Å)	y (Å)	z (Å)
N1	-1.136	-0.061	0.000
C2	0.000	0.595	0.000
C3	0.173	2.065	0.000
H4	0.715	2.406	0.883
H5	0.715	2.406	-0.883
H6	-0.810	2.530	0.000
N7	0.986	-0.318	0.000
N8	0.449	-1.547	0.000
N9	-0.819	-1.373	0.000
H10	1.985	-0.205	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3116	2.4962	3.2084	3.2084	2.6112	2.1376	2.1724	1.3501	3.1245
C2	1.3116		1.4801	2.1385	2.1385	2.0978	1.3439	2.1881	2.1320	2.1401
C3	2.4962	1.4801		1.0914	1.0914	1.0872	2.5181	3.6221	3.5785	2.9044
H4	3.2084	2.1385	1.0914		1.7665	1.7670	2.8768	4.0592	4.1739	3.0346
H5	3.2084	2.1385	1.0914	1.7665		1.7670	2.8768	4.0592	4.1739	3.0346
H6	2.6112	2.0978	1.0872	1.7670	1.7670		3.3672	4.2666	3.9033	3.9104
N7	2.1376	1.3439	2.5181	2.8768	2.8768	3.3672		1.3409	2.0913	1.0056
N8	2.1724	2.1881	3.6221	4.0592	4.0592	4.2666	1.3409		1.2801	2.0401
N9	1.3501	2.1320	3.5785	4.1739	4.1739	3.9033	2.0913	1.2801		3.0385
H10	3.1245	2.1401	2.9044	3.0346	3.0346	3.9104	1.0056	2.0401	3.0385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.694	N1	C2	N7	107.210
N1	N9	N8	111.337	C2	N1	N9	106.440
C2	C3	H4	111.634	C2	C3	H5	111.634
C2	C3	H6	108.628	C2	N7	N8	109.174
C2	N7	H10	130.717	C3	C2	N7	126.096
H4	C3	H5	108.047	H4	C3	H6	108.399
H5	C3	H6	108.399	N7	N8	N9	105.839
N8	N7	H10	120.109

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	-0.272
2	C	0.448
3	C	-0.708
4	H	0.248
5	H	0.248
6	H	0.272
7	N	-0.506
8	N	-0.010
9	N	-0.097
10	H	0.377

	x	y	z	Total
	4.198	3.977	0.000	5.783
CHELPG
AIM
ESP

	x	y	z
x	6.860	0.269	0.000
y	0.269	8.257	0.000
z	0.000	0.000	4.031

<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-)