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	hartrees
Energy at 0K	-294.329602
Energy at 298.15K	-294.336953
Nuclear repulsion energy	225.009319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3506	3449	81.92
2	A	3108	3057	0.21
3	A	2998	2948	2.72
4	A	1526	1501	53.92
5	A	1481	1456	6.09
6	A	1405	1382	18.10
7	A	1332	1311	25.88
8	A	1271	1250	15.57
9	A	1073	1056	0.84
10	A	1059	1041	0.53
11	A	1008	991	7.67
12	A	982	966	13.61
13	A	880	865	6.27
14	A	842	829	14.16
15	A	684	673	1.56
16	A	318	312	3.90
17	A	3062	3012	1.50
18	A	1491	1466	17.67
19	A	1066	1048	11.54
20	A	702	690	0.17
21	A	682	671	63.99
22	A	666	655	65.95
23	A	270	265	0.03
24	A	121	119	0.06

Atom	x (Å)	y (Å)	z (Å)
N1	-1.166	-0.039	0.000
C2	0.000	0.610	0.000
C3	0.158	2.071	0.000
H4	0.702	2.422	0.896
H5	0.702	2.422	-0.896
H6	-0.846	2.522	0.000
N7	1.015	-0.287	0.000
N8	0.483	-1.586	0.000
N9	-0.838	-1.417	0.000
H10	2.028	-0.149	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3342	2.4912	3.2163	3.2163	2.5813	2.1948	2.2613	1.4164	3.1956
C2	1.3342		1.4697	2.1394	2.1394	2.0909	1.3549	2.2491	2.1935	2.1656
C3	2.4912	1.4697		1.1049	1.1049	1.1007	2.5093	3.6720	3.6277	2.9030
H4	3.2163	2.1394	1.1049		1.7919	1.7908	2.8705	4.1129	4.2319	3.0288
H5	3.2163	2.1394	1.1049	1.7919		1.7908	2.8705	4.1129	4.2319	3.0288
H6	2.5813	2.0909	1.1007	1.7908	1.7908		3.3699	4.3183	3.9394	3.9238
N7	2.1948	1.3549	2.5093	2.8705	2.8705	3.3699		1.4038	2.1702	1.0222
N8	2.2613	2.2491	3.6720	4.1129	4.1129	4.3183	1.4038		1.3319	2.1097
N9	1.4164	2.1935	3.6277	4.2319	4.2319	3.9394	2.1702	1.3319		3.1336
H10	3.1956	2.1656	2.9030	3.0288	3.0288	3.9238	1.0222	2.1097	3.1336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.299	N1	C2	N7	109.408
N1	N9	N8	110.688	C2	N1	N9	105.732
C2	C3	H4	111.616	C2	C3	H5	111.616
C2	C3	H6	108.009	C2	N7	N8	109.216
C2	N7	H10	130.777	C3	C2	N7	125.293
H4	C3	H5	108.374	H4	C3	H6	108.570
H5	C3	H6	108.570	N7	N8	N9	104.956
N8	N7	H10	120.008

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

using model chemistry: LSDA/3-21G

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	-0.330
2	C	0.529
3	C	-0.688
4	H	0.254
5	H	0.254
6	H	0.279
7	N	-0.537
8	N	-0.041
9	N	-0.090
10	H	0.370

	x	y	z	Total
	4.265	4.171	0.000	5.965
CHELPG
AIM
ESP

	x	y	z
x	6.278	0.315	0.000
y	0.315	7.746	0.000
z	0.000	0.000	3.127

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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