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	hartrees
Energy at 0K	-53.219144
Energy at 298.15K	-53.226534
Nuclear repulsion energy	119.719542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3688	3530	85.01
2	A	3205	3068	4.43
3	A	3092	2960	14.00
4	A	1615	1546	46.20
5	A	1502	1437	0.57
6	A	1430	1369	31.49
7	A	1423	1362	6.84
8	A	1385	1326	3.99
9	A	1310	1254	21.49
10	A	1167	1117	10.68
11	A	1119	1071	14.38
12	A	1078	1032	11.90
13	A	1012	969	2.17
14	A	985	943	0.30
15	A	685	655	3.72
16	A	325	312	3.69
17	A	3167	3031	14.07
18	A	1478	1414	13.78
19	A	1047	1002	2.09
20	A	729	698	8.65
21	A	702	672	31.64
22	A	622	595	58.73
23	A	269	257	0.02
24	A	74	71	0.45

Atom	x (Å)	y (Å)	z (Å)
N1	-1.152	-0.063	0.000
C2	0.000	0.599	0.000
C3	0.184	2.094	0.000
H4	0.733	2.427	0.894
H5	0.733	2.427	-0.894
H6	-0.809	2.562	0.000
N7	0.995	-0.324	0.000
N8	0.453	-1.564	0.000
N9	-0.834	-1.386	0.000
H10	2.005	-0.216	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3284	2.5369	3.2489	3.2489	2.6473	2.1630	2.1972	1.3609	3.1609
C2	1.3284		1.5063	2.1635	2.1635	2.1235	1.3573	2.2096	2.1533	2.1645
C3	2.5369	1.5063		1.1014	1.1014	1.0979	2.5503	3.6675	3.6260	2.9416
H4	3.2489	2.1635	1.1014		1.7888	1.7882	2.9047	4.0997	4.2191	3.0667
H5	3.2489	2.1635	1.1014	1.7888		1.7882	2.9047	4.0997	4.2191	3.0667
H6	2.6473	2.1235	1.0979	1.7882	1.7882		3.4037	4.3146	3.9484	3.9546
N7	2.1630	1.3573	2.5503	2.9047	2.9047	3.4037		1.3534	2.1158	1.0157
N8	2.1972	2.2096	3.6675	4.0997	4.0997	4.3146	1.3534		1.2993	2.0559
N9	1.3609	2.1533	3.6260	4.2191	4.2191	3.9484	2.1158	1.2993		3.0713
H10	3.1609	2.1645	2.9416	3.0667	3.0667	3.9546	1.0157	2.0559	3.0713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.887	N1	C2	N7	107.291
N1	N9	N8	111.347	C2	N1	N9	106.384
C2	C3	H4	111.182	C2	C3	H5	111.182
C2	C3	H6	108.235	C2	N7	N8	109.200
C2	N7	H10	131.069	C3	C2	N7	125.821
H4	C3	H5	108.595	H4	C3	H6	108.795
H5	C3	H6	108.795	N7	N8	N9	105.779
N8	N7	H10	119.731

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 5-methyl-)

using model chemistry: B1B95/CEP-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	N	0.167
2	C	-0.554
3	C	-0.371
4	H	0.155
5	H	0.155
6	H	0.192
7	N	0.019
8	N	-0.052
9	N	-0.084
10	H	0.372

	x	y	z	Total
	4.334	4.122	0.000	5.981
CHELPG
AIM
ESP

	x	y	z
x	6.931	0.259	0.000
y	0.259	8.305	0.000
z	0.000	0.000	3.963

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2H4N4 (1H-Tetrazole, 5-methyl-)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 5-methyl-)