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	hartrees
Energy at 0K	-297.552807
Energy at 298.15K	-297.560277
Nuclear repulsion energy	229.566813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3684	3531	81.25
2	A	3190	3057	1.02
3	A	3072	2944	10.70
4	A	1623	1555	49.01
5	A	1498	1436	1.26
6	A	1425	1366	22.40
7	A	1417	1358	10.03
8	A	1382	1324	1.23
9	A	1306	1252	16.11
10	A	1150	1102	8.08
11	A	1112	1066	4.78
12	A	1092	1046	26.64
13	A	1036	993	0.86
14	A	991	949	0.32
15	A	699	669	2.88
16	A	339	325	4.14
17	A	3145	3014	5.87
18	A	1463	1402	8.87
19	A	1057	1013	1.59
20	A	749	718	4.34
21	A	710	681	15.94
22	A	603	578	65.68
23	A	274	262	0.06
24	A	73	70	0.68

Atom	x (Å)	y (Å)	z (Å)
N1	-1.140	-0.065	0.000
C2	0.000	0.597	0.000
C3	0.170	2.071	0.000
H4	0.717	2.409	0.889
H5	0.717	2.409	-0.889
H6	-0.820	2.534	0.000
N7	0.988	-0.317	0.000
N8	0.454	-1.548	0.000
N9	-0.820	-1.378	0.000
H10	1.990	-0.199	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3186	2.5057	3.2182	3.2182	2.6191	2.1434	2.1775	1.3517	3.1331
C2	1.3186		1.4833	2.1412	2.1412	2.1035	1.3466	2.1930	2.1389	2.1434
C3	2.5057	1.4833		1.0971	1.0971	1.0930	2.5246	3.6302	3.5883	2.9095
H4	3.2182	2.1412	1.0971		1.7783	1.7799	2.8800	4.0637	4.1822	3.0349
H5	3.2182	2.1412	1.0971	1.7783		1.7799	2.8800	4.0637	4.1822	3.0349
H6	2.6191	2.1035	1.0930	1.7799	1.7799		3.3767	4.2767	3.9126	3.9201
N7	2.1434	1.3466	2.5246	2.8800	2.8800	3.3767		1.3417	2.0965	1.0087
N8	2.1775	2.1930	3.6302	4.0637	4.0637	4.2767	1.3417		1.2853	2.0443
N9	1.3517	2.1389	3.5883	4.1822	4.1822	3.9126	2.0965	1.2853		3.0474
H10	3.1331	2.1434	2.9095	3.0349	3.0349	3.9201	1.0087	2.0443	3.0474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.725	N1	C2	N7	107.065
N1	N9	N8	111.303	C2	N1	N9	106.445
C2	C3	H4	111.268	C2	C3	H5	111.268
C2	C3	H6	108.516	C2	N7	N8	109.322
C2	N7	H10	130.477	C3	C2	N7	126.210
H4	C3	H5	108.280	H4	C3	H6	108.723
H5	C3	H6	108.723	N7	N8	N9	105.866
N8	N7	H10	120.201

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

using model chemistry: mPW1PW91/aug-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	N	-0.389
2	C	0.562
3	C	0.469
4	H	-0.015
5	H	-0.015
6	H	-0.072
7	N	-0.101
8	N	-0.114
9	N	-0.255
10	H	-0.069

	x	y	z	Total
	4.147	4.142	0.000	5.861
CHELPG
AIM
ESP

	x	y	z
x	7.992	0.204	0.000
y	0.204	9.507	0.000
z	0.000	0.000	5.336

<r²>	128.269
(<r²>)^1/2	11.326

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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