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	hartrees
Energy at 0K	-297.246965
Energy at 298.15K	-297.254237
Nuclear repulsion energy	227.086787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3552	3501	46.87
2	A	3108	3063	1.08
3	A	2998	2955	11.62
4	A	1544	1522	41.31
5	A	1475	1454	1.08
6	A	1392	1372	1.20
7	A	1380	1360	26.36
8	A	1315	1296	2.50
9	A	1217	1200	17.60
10	A	1081	1066	1.74
11	A	1044	1030	13.75
12	A	1023	1008	20.10
13	A	980	966	0.26
14	A	967	953	0.69
15	A	675	665	2.76
16	A	326	322	3.73
17	A	3059	3015	7.09
18	A	1466	1445	10.79
19	A	1041	1026	2.77
20	A	714	704	6.12
21	A	682	672	19.34
22	A	550	542	68.99
23	A	259	255	0.04
24	A	83	82	0.37

Atom	x (Å)	y (Å)	z (Å)
N1	-1.154	-0.060	0.000
C2	0.000	0.605	0.000
C3	0.174	2.086	0.000
H4	0.723	2.432	0.893
H5	0.723	2.432	-0.893
H6	-0.821	2.555	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	2.5237	3.2452	3.2452	2.6362	2.1674	2.2109	1.3699	3.1671
C2	1.3321		1.4910	2.1581	2.1581	2.1155	1.3587	2.2225	2.1626	2.1647
C3	2.5237	1.4910		1.1037	1.1037	1.0994	2.5403	3.6662	3.6197	2.9310
H4	3.2452	2.1581	1.1037		1.7852	1.7873	2.9033	4.1077	4.2228	3.0617
H5	3.2452	2.1581	1.1037	1.7852		1.7873	2.9033	4.1077	4.2228	3.0617
H6	2.6362	2.1155	1.0994	1.7873	1.7873		3.3992	4.3187	3.9464	3.9490
N7	2.1674	1.3587	2.5403	2.9033	2.9033	3.3992		1.3620	2.1215	1.0189
N8	2.2109	2.2225	3.6662	4.1077	4.1077	4.3187	1.3620		1.3053	2.0674
N9	1.3699	2.1626	3.6197	4.2228	4.2228	3.9464	2.1215	1.3053		3.0815
H10	3.1671	2.1647	2.9310	3.0617	3.0617	3.9490	1.0189	2.0674	3.0815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.651	N1	C2	N7	107.311
N1	N9	N8	111.449	C2	N1	N9	106.324
C2	C3	H4	111.686	C2	C3	H5	111.686
C2	C3	H6	108.557	C2	N7	N8	109.554
C2	N7	H10	130.602	C3	C2	N7	126.038
H4	C3	H5	107.944	H4	C3	H6	108.435
H5	C3	H6	108.435	N7	N8	N9	105.362
N8	N7	H10	119.845

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

using model chemistry: PBEPBE/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
	4.060	3.942	0.000	5.659
CHELPG
AIM
ESP

	x	y	z
x	6.908	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: PBEPBE/6-31G*

States and conformations

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