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	hartrees
Energy at 0K	-297.246956
Energy at 298.15K	-297.254231
Nuclear repulsion energy	227.086764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3552	3493	46.87
2	A	3108	3056	1.07
3	A	2997	2948	11.62
4	A	1544	1518	41.27
5	A	1475	1451	1.08
6	A	1391	1368	1.13
7	A	1380	1357	26.48
8	A	1315	1293	2.48
9	A	1218	1198	17.70
10	A	1081	1063	1.66
11	A	1044	1027	13.66
12	A	1023	1006	20.17
13	A	980	964	0.28
14	A	966	950	0.69
15	A	675	664	2.76
16	A	326	320	3.73
17	A	3059	3009	7.08
18	A	1466	1441	10.79
19	A	1041	1023	2.76
20	A	714	702	6.01
21	A	682	671	19.21
22	A	549	540	69.24
23	A	258	254	0.04
24	A	86	84	0.36

Atom	x (Å)	y (Å)	z (Å)
N1	-1.154	-0.060	0.000
C2	0.000	0.605	0.000
C3	0.173	2.086	0.000
H4	0.722	2.432	0.893
H5	0.722	2.432	-0.893
H6	-0.822	2.554	0.000
N7	0.998	-0.317	0.000
N8	0.462	-1.569	0.000
N9	-0.831	-1.392	0.000
H10	2.010	-0.199	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3321	2.5235	3.2451	3.2451	2.6356	2.1673	2.2109	1.3699	3.1671
C2	1.3321		1.4910	2.1581	2.1581	2.1152	1.3587	2.2226	2.1627	2.1648
C3	2.5235	1.4910		1.1037	1.1037	1.0994	2.5405	3.6663	3.6197	2.9315
H4	3.2451	2.1581	1.1037		1.7851	1.7873	2.9037	4.1080	4.2228	3.0623
H5	3.2451	2.1581	1.1037	1.7851		1.7873	2.9037	4.1080	4.2228	3.0623
H6	2.6356	2.1152	1.0994	1.7873	1.7873		3.3991	4.3184	3.9458	3.9492
N7	2.1673	1.3587	2.5405	2.9037	2.9037	3.3991		1.3620	2.1215	1.0189
N8	2.2109	2.2226	3.6663	4.1080	4.1080	4.3184	1.3620		1.3053	2.0674
N9	1.3699	2.1627	3.6197	4.2228	4.2228	3.9458	2.1215	1.3053		3.0814
H10	3.1671	2.1648	2.9315	3.0623	3.0623	3.9492	1.0189	2.0674	3.0814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.635	N1	C2	N7	107.307
N1	N9	N8	111.447	C2	N1	N9	106.328
C2	C3	H4	111.688	C2	C3	H5	111.688
C2	C3	H6	108.537	C2	N7	N8	109.555
C2	N7	H10	130.608	C3	C2	N7	126.058
H4	C3	H5	107.944	H4	C3	H6	108.443
H5	C3	H6	108.443	N7	N8	N9	105.363
N8	N7	H10	119.837

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.342
2	C	0.542
3	C	-0.572
4	H	0.195
5	H	0.195
6	H	0.221
7	N	-0.460
8	N	-0.041
9	N	-0.090
10	H	0.353

	x	y	z	Total
	4.059	3.943	0.000	5.659
CHELPG
AIM
ESP

	x	y	z
x	6.907	0.302	0.000
y	0.302	8.417	0.000
z	0.000	0.000	3.784

<r²>	129.997
(<r²>)^1/2	11.402

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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