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	hartrees
Energy at 0K	-297.483773
Energy at 298.15K
HF Energy	-297.483773
Nuclear repulsion energy	231.327141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3166	1.26
2	A'	3203	3051	3.96
3	A'	3098	2951	20.35
4	A'	1568	1494	39.11
5	A'	1533	1460	20.22
6	A'	1482	1412	0.99
7	A'	1471	1402	3.22
8	A'	1366	1301	7.57
9	A'	1297	1236	6.16
10	A'	1226	1168	18.36
11	A'	1144	1089	34.76
12	A'	1084	1032	6.88
13	A'	1073	1022	0.53
14	A'	1004	957	5.42
15	A'	710	676	7.71
16	A'	360	343	1.54
17	A"	3190	3039	3.54
18	A"	1486	1416	12.50
19	A"	1157	1102	0.00
20	A"	855	815	15.86
21	A"	740	705	1.03
22	A"	666	635	8.36
23	A"	225	214	0.00
24	A"	90i	86i	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.084	-0.227	0.000
N2	0.000	0.569	0.000
N3	1.084	-0.223	0.000
N4	0.664	-1.434	0.000
N5	-0.688	-1.479	0.000
H6	-2.104	0.127	0.000
C7	0.124	2.014	0.000
H8	-0.876	2.450	0.000
H9	0.663	2.334	0.892
H10	0.663	2.334	-0.892

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3449	2.1678	2.1247	1.3130	1.0796	2.5450	2.6844	3.2260	3.2260
N2	1.3449		1.3424	2.1105	2.1603	2.1502	1.4497	2.0744	2.0858	2.0858
N3	2.1678	1.3424		1.2816	2.1715	3.2070	2.4341	3.3141	2.7409	2.7409
N4	2.1247	2.1105	1.2816		1.3531	3.1781	3.4898	4.1779	3.8724	3.8724
N5	1.3130	2.1603	2.1715	1.3531		2.1406	3.5852	3.9326	4.1423	4.1423
H6	1.0796	2.1502	3.2070	3.1781	2.1406		2.9194	2.6277	3.6506	3.6506
C7	2.5450	1.4497	2.4341	3.4898	3.5852	2.9194		1.0903	1.0908	1.0908
H8	2.6844	2.0744	3.3141	4.1779	3.9326	2.6277	1.0903		1.7826	1.7826
H9	3.2260	2.0858	2.7409	3.8724	4.1423	3.6506	1.0908	1.7826		1.7840
H10	3.2260	2.0858	2.7409	3.8724	4.1423	3.6506	1.0908	1.7826	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.542	C1	N2	C7	131.171
C1	N5	N4	105.672	N2	C1	N5	108.731
N2	C1	H6	124.604	N2	N3	N4	107.068
N2	C7	H8	108.687	N2	C7	H9	109.574
N2	C7	H10	109.574	N3	N2	C7	121.287
N3	N4	N5	110.987	N5	C1	H6	126.665
H8	C7	H9	109.632	H8	C7	H10	109.632
H9	C7	H10	109.724

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.022
2	N	-0.051
3	N	-0.002
4	N	-0.113
5	N	-0.214
6	H	0.197
7	C	-0.357
8	H	0.171
9	H	0.196
10	H	0.196

	x	y	z	Total
	-2.385	5.834	0.000	6.303
CHELPG
AIM
ESP

	x	y	z
x	7.675	0.144	0.000
y	0.144	8.804	0.000
z	0.000	0.000	4.926

<r²>	125.500
(<r²>)^1/2	11.203

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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