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	hartrees
Energy at 0K	-292.151360
Energy at 298.15K	-292.158217
Nuclear repulsion energy	221.039724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3476	3113	42.50
2	A	3468	3105	8.39
3	A	3442	3082	3.04
4	A	3282	2939	0.53
5	A	1593	1426	15.17
6	A	1581	1416	16.99
7	A	1524	1365	10.94
8	A	1484	1329	3.52
9	A	1421	1272	7.77
10	A	1293	1158	2.20
11	A	1181	1057	7.06
12	A	1150	1030	0.22
13	A	1126	1009	7.50
14	A	1067	956	8.40
15	A	1032	924	3.79
16	A	987	884	21.96
17	A	898	804	2.34
18	A	805	721	11.58
19	A	672	602	2.40
20	A	643	576	1.36
21	A	584	523	3.49
22	A	307	275	0.81
23	A	198	177	0.22
24	A	84	75	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.267	1.106	0.000
N2	0.603	0.025	0.000
N3	-0.172	-1.185	0.000
N4	-1.481	-0.760	-0.000
N5	-1.566	0.688	-0.000
H6	0.080	2.149	0.000
C7	2.084	-0.011	-0.000
H8	2.475	0.489	0.906
H9	2.377	-1.075	-0.001
H10	2.475	0.490	-0.906

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3880	2.2928	2.2262	1.3645	1.0991	2.6024	2.9533	3.4277	2.9528
N2	1.3880		1.4359	2.2264	2.2676	2.1879	1.4813	2.1313	2.0874	2.1313
N3	2.2928	1.4359		1.3765	2.3343	3.3432	2.5425	3.2601	2.5511	3.2601
N4	2.2262	2.2264	1.3765		1.4501	3.3012	3.6424	4.2464	3.8709	4.2463
N5	1.3645	2.2676	2.3343	1.4501		2.2009	3.7155	4.1461	4.3189	4.1457
H6	1.0991	2.1879	3.3432	3.3012	2.2009		2.9459	3.0519	3.9587	3.0512
C7	2.6024	1.4813	2.5425	3.6424	3.7155	2.9459		1.1063	1.1041	1.1063
H8	2.9533	2.1313	3.2601	4.2464	4.1461	3.0519	1.1063		1.8104	1.8118
H9	3.4277	2.0874	2.5511	3.8709	4.3189	3.9587	1.1041	1.8104		1.8104
H10	2.9528	2.1313	3.2601	4.2463	4.1457	3.0512	1.1063	1.8118	1.8104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.561	C1	N2	C7	130.161
C1	N5	N4	104.508	N2	C1	N5	110.942
N2	C1	H6	122.795	N2	N3	N4	104.662
N2	C7	H8	110.067	N2	C7	H9	106.776
N2	C7	H10	110.064	N3	N2	C7	121.278
N3	N4	N5	111.326	N5	C1	H6	126.263
H8	C7	H9	109.972	H8	C7	H10	109.938
H9	C7	H10	109.975

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

using model chemistry: LSDA/STO-3G

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	0.026
2	N	-0.099
3	N	-0.061
4	N	-0.073
5	N	-0.150
6	H	0.140
7	C	-0.194
8	H	0.132
9	H	0.147
10	H	0.132

	x	y	z	Total
	5.008	2.059	0.000	5.415
CHELPG
AIM
ESP

	x	y	z
x	5.372	0.179	0.000
y	0.179	4.357	0.000
z	0.000	0.000	1.694

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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