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	hartrees
Energy at 0K	-297.487629
Energy at 298.15K
HF Energy	-297.487629
Nuclear repulsion energy	227.449549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3187	0.02
2	A'	3092	3067	6.29
3	A'	3005	2981	21.62
4	A'	1501	1489	9.02
5	A'	1464	1452	13.95
6	A'	1418	1406	18.52
7	A'	1388	1377	0.62
8	A'	1246	1236	4.49
9	A'	1189	1179	2.16
10	A'	1129	1120	17.24
11	A'	1073	1064	32.60
12	A'	1014	1006	1.00
13	A'	950	942	11.64
14	A'	901	893	8.38
15	A'	658	653	5.82
16	A'	337	334	1.09
17	A"	3076	3051	8.09
18	A"	1467	1456	8.23
19	A"	1128	1119	0.03
20	A"	795	789	12.18
21	A"	695	690	0.79
22	A"	629	624	4.98
23	A"	210	208	0.00
24	A"	43i	43i	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.096	-0.231	0.000
N2	0.000	0.578	0.000
N3	1.102	-0.225	0.000
N4	0.673	-1.453	0.000
N5	-0.700	-1.498	0.000
H6	-2.123	0.126	0.000
C7	0.121	2.038	0.000
H8	-0.884	2.479	0.000
H9	0.665	2.368	0.896
H10	0.665	2.368	-0.896

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3627	2.1984	2.1505	1.3274	1.0869	2.5753	2.7184	3.2652	3.2652
N2	1.3627		1.3637	2.1395	2.1908	2.1708	1.4651	2.0965	2.1094	2.1094
N3	2.1984	1.3637		1.3000	2.2060	3.2441	2.4667	3.3553	2.7786	2.7786
N4	2.1505	2.1395	1.3000		1.3741	3.2112	3.5341	4.2290	3.9245	3.9245
N5	1.3274	2.1908	2.2060	1.3741		2.1590	3.6301	3.9812	4.1967	4.1967
H6	1.0869	2.1708	3.2441	3.2112	2.1590		2.9487	2.6596	3.6885	3.6885
C7	2.5753	1.4651	2.4667	3.5341	3.6301	2.9487		1.0979	1.0989	1.0989
H8	2.7184	2.0965	3.3553	4.2290	3.9812	2.6596	1.0979		1.7930	1.7930
H9	3.2652	2.1094	2.7786	3.9245	4.1967	3.6885	1.0989	1.7930		1.7923
H10	3.2652	2.1094	2.7786	3.9245	4.1967	3.6885	1.0989	1.7930	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.478	C1	N2	C7	131.178
C1	N5	N4	105.493	N2	C1	N5	109.049
N2	C1	H6	124.411	N2	N3	N4	106.846
N2	C7	H8	108.930	N2	C7	H9	109.898
N2	C7	H10	109.898	N3	N2	C7	121.343
N3	N4	N5	111.134	N5	C1	H6	126.540
H8	C7	H9	109.412	H8	C7	H10	109.412
H9	C7	H10	109.275

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

using model chemistry: BLYP/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	0.243
2	N	-0.201
3	N	-0.076
4	N	-0.089
5	N	-0.290
6	H	0.166
7	C	-0.298
8	H	0.168
9	H	0.188
10	H	0.188

	x	y	z	Total
	-2.101	5.341	0.000	5.739
CHELPG
AIM
ESP

	x	y	z
x	7.035	0.058	0.000
y	0.058	8.318	0.000
z	0.000	0.000	3.768

<r²>	128.454
(<r²>)^1/2	11.334

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

using model chemistry: BLYP/6-31G*

States and conformations

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