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	hartrees
Energy at 0K	-297.257822
Energy at 298.15K	-297.265121
Nuclear repulsion energy	228.799118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3191	0.69
2	A	3114	3096	0.01
3	A	3074	3057	6.44
4	A	2992	2974	23.39
5	A	1475	1467	26.01
6	A	1437	1429	10.13
7	A	1409	1401	10.84
8	A	1392	1384	1.86
9	A	1365	1357	2.89
10	A	1278	1270	3.97
11	A	1201	1194	3.59
12	A	1139	1133	11.19
13	A	1090	1083	0.09
14	A	1080	1074	27.10
15	A	1032	1026	1.22
16	A	978	973	13.95
17	A	943	937	14.83
18	A	802	797	13.59
19	A	710	706	1.45
20	A	680	677	5.16
21	A	641	638	5.41
22	A	343	341	2.09
23	A	218	217	0.01
24	A	39	39	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.284	1.080	0.000
N2	0.578	0.031	-0.000
N3	-0.162	-1.112	0.000
N4	-1.412	-0.743	0.000
N5	-1.531	0.620	-0.000
H6	0.022	2.130	-0.000
C7	2.031	-0.011	0.000
H8	2.435	0.482	0.905
H9	2.322	-1.076	-0.000
H10	2.435	0.482	-0.904

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3571	2.1955	2.1437	1.3286	1.0943	2.5593	2.9280	3.3827	2.9279
N2	1.3571		1.3620	2.1355	2.1895	2.1707	1.4537	2.1149	2.0667	2.1149
N3	2.1955	1.3620		1.3041	2.2089	3.2477	2.4532	3.1788	2.4842	3.1790
N4	2.1437	2.1355	1.3041		1.3690	3.2116	3.5200	4.1383	3.7496	4.1384
N5	1.3286	2.1895	2.2089	1.3690		2.1662	3.6175	4.0709	4.2105	4.0708
H6	1.0943	2.1707	3.2477	3.2116	2.1662		2.9357	3.0589	3.9457	3.0586
C7	2.5593	1.4537	2.4532	3.5200	3.6175	2.9357		1.1070	1.1040	1.1071
H8	2.9280	2.1149	3.1788	4.1383	4.0709	3.0589	1.1070		1.8054	1.8089
H9	3.3827	2.0667	2.4842	3.7496	4.2105	3.9457	1.1040	1.8054		1.8053
H10	2.9279	2.1149	3.1790	4.1384	4.0708	3.0586	1.1071	1.8089	1.8053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.697	C1	N2	C7	131.127
C1	N5	N4	105.236	N2	C1	N5	109.220
N2	C1	H6	124.278	N2	N3	N4	106.425
N2	C7	H8	110.630	N2	C7	H9	107.013
N2	C7	H10	110.630	N3	N2	C7	121.176
N3	N4	N5	111.421	N5	C1	H6	126.502
H8	C7	H9	109.480	H8	C7	H10	109.570
H9	C7	H10	109.474

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

using model chemistry: PBEPBE/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	0.193
2	N	-0.148
3	N	-0.075
4	N	-0.093
5	N	-0.179
6	H	0.045
7	C	0.045
8	H	0.069
9	H	0.074
10	H	0.069

	x	y	z	Total
	5.078	2.258	0.000	5.558
CHELPG
AIM
ESP

	x	y	z
x	8.465	0.127	0.000
y	0.127	7.104	0.000
z	0.000	0.000	3.917

<r²>	127.136
(<r²>)^1/2	11.275

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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