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	hartrees
Energy at 0K	-297.493805
Energy at 298.15K
HF Energy	-297.493805
Nuclear repulsion energy	229.935355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3170	0.21
2	A'	3103	3056	5.42
3	A'	3012	2966	23.90
4	A'	1489	1466	10.13
5	A'	1466	1444	20.95
6	A'	1413	1392	11.57
7	A'	1397	1376	0.73
8	A'	1268	1248	4.49
9	A'	1195	1177	0.72
10	A'	1153	1135	12.56
11	A'	1091	1075	32.84
12	A'	1031	1015	3.37
13	A'	976	961	8.75
14	A'	924	910	8.34
15	A'	670	660	5.98
16	A'	344	339	1.21
17	A"	3086	3039	6.69
18	A"	1451	1428	9.48
19	A"	1125	1107	0.00
20	A"	821	809	14.31
21	A"	718	707	0.85
22	A"	650	640	6.74
23	A"	215	212	0.03
24	A"	44i	43i	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.086	-0.228	0.000
N2	0.000	0.572	0.000
N3	1.099	-0.219	0.000
N4	0.672	-1.444	0.000
N5	-0.693	-1.488	0.000
H6	-2.105	0.131	0.000
C7	0.111	2.023	0.000
H8	-0.892	2.449	0.000
H9	0.650	2.350	0.892
H10	0.650	2.350	-0.892

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3492	2.1856	2.1373	1.3198	1.0797	2.5494	2.6839	3.2334	3.2334
N2	1.3492		1.3549	2.1249	2.1738	2.1504	1.4547	2.0780	2.0922	2.0922
N3	2.1856	1.3549		1.2966	2.1960	3.2230	2.4502	3.3299	2.7566	2.7566
N4	2.1373	2.1249	1.2966		1.3657	3.1916	3.5113	4.1951	3.8969	3.8969
N5	1.3198	2.1738	2.1960	1.3657		2.1476	3.6017	3.9419	4.1628	4.1628
H6	1.0797	2.1504	3.2230	3.1916	2.1476		2.9137	2.6159	3.6479	3.6479
C7	2.5494	1.4547	2.4502	3.5113	3.6017	2.9137		1.0906	1.0919	1.0919
H8	2.6839	2.0780	3.3299	4.1951	3.9419	2.6159	1.0906		1.7845	1.7845
H9	3.2334	2.0922	2.7566	3.8969	4.1628	3.6479	1.0919	1.7845		1.7832
H10	3.2334	2.0922	2.7566	3.8969	4.1628	3.6479	1.0919	1.7845	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.856	C1	N2	C7	130.774
C1	N5	N4	105.460	N2	C1	N5	109.061
N2	C1	H6	124.212	N2	N3	N4	106.504
N2	C7	H8	108.614	N2	C7	H9	109.670
N2	C7	H10	109.670	N3	N2	C7	121.371
N3	N4	N5	111.119	N5	C1	H6	126.728
H8	C7	H9	109.695	H8	C7	H10	109.695
H9	C7	H10	109.483

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

using model chemistry: B97D3/aug-cc-pVTZ

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	C	-0.209
2	N	0.603
3	N	-0.394
4	N	-0.390
5	N	-0.324
6	H	0.384
7	C	-0.270
8	H	0.216
9	H	0.192
10	H	0.192

	x	y	z	Total
	-2.179	5.458	0.000	5.877
CHELPG
AIM
ESP

	x	y	z
x	8.454	0.125	0.000
y	0.125	9.955	0.000
z	0.000	0.000	5.514

<r²>	126.606
(<r²>)^1/2	11.252

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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