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	hartrees
Energy at 0K	-297.497980
Energy at 298.15K	-297.505253
HF Energy	-297.497980
Nuclear repulsion energy	228.295613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3536	52.36
2	A'	3093	3053	2.73
3	A'	2988	2949	15.07
4	A'	1538	1518	45.40
5	A'	1466	1447	2.30
6	A'	1391	1373	1.11
7	A'	1365	1347	26.45
8	A'	1320	1302	3.68
9	A'	1218	1202	13.85
10	A'	1074	1060	0.46
11	A'	1049	1035	18.14
12	A'	998	985	8.82
13	A'	974	961	3.73
14	A'	959	946	7.01
15	A'	676	668	2.07
16	A'	333	328	3.56
17	A"	3042	3003	9.46
18	A"	1459	1440	8.06
19	A"	1045	1031	1.10
20	A"	723	713	4.19
21	A"	686	677	13.18
22	A"	553	545	63.10
23	A"	260	257	0.02
24	A"	56	56	0.56

Atom	x (Å)	y (Å)	z (Å)
N1	-1.148	-0.057	0.000
C2	0.000	0.602	0.000
C3	0.183	2.078	0.000
H4	0.734	2.410	0.886
H5	0.734	2.410	-0.886
H6	-0.798	2.554	0.000
N7	0.992	-0.318	0.000
N8	0.450	-1.562	0.000
N9	-0.831	-1.385	0.000
H10	1.995	-0.200	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3235	2.5149	3.2264	3.2264	2.6342	2.1554	2.1949	1.3658	3.1458
C2	1.3235		1.4866	2.1427	2.1427	2.1089	1.3530	2.2103	2.1541	2.1501
C3	2.5149	1.4866		1.0951	1.0951	1.0905	2.5286	3.6492	3.6079	2.9106
H4	3.2264	2.1427	1.0951		1.7720	1.7755	2.8800	4.0794	4.1995	3.0312
H5	3.2264	2.1427	1.0951	1.7720		1.7755	2.8800	4.0794	4.1995	3.0312
H6	2.6342	2.1089	1.0905	1.7755	1.7755		3.3844	4.3011	3.9396	3.9227
N7	2.1554	1.3530	2.5286	2.8800	2.8800	3.3844		1.3566	2.1118	1.0100
N8	2.1949	2.2103	3.6492	4.0794	4.0794	4.3011	1.3566		1.2926	2.0594
N9	1.3658	2.1541	3.6079	4.1995	4.1995	3.9396	2.1118	1.2926		3.0639
H10	3.1458	2.1501	2.9106	3.0312	3.0312	3.9227	1.0100	2.0594	3.0639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.964	N1	C2	N7	107.001
N1	N9	N8	111.159	C2	N1	N9	106.662
C2	C3	H4	111.280	C2	C3	H5	111.280
C2	C3	H6	108.753	C2	N7	N8	109.790
C2	N7	H10	130.356	C3	C2	N7	126.035
H4	C3	H5	108.150	H4	C3	H6	108.654
H5	C3	H6	108.654	N7	N8	N9	105.388
N8	N7	H10	119.854

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.608
2	C	0.956
3	C	-0.169
4	H	0.140
5	H	0.140
6	H	0.142
7	N	-0.481
8	N	-0.105
9	N	-0.165
10	H	0.148

	x	y	z	Total
	4.067	4.061	0.000	5.748
CHELPG
AIM
ESP

	x	y	z
x	8.325	0.222	0.000
y	0.222	9.995	0.000
z	0.000	0.000	5.480

<r²>	129.395
(<r²>)^1/2	11.375

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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