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	hartrees
Energy at 0K	-297.573629
Energy at 298.15K
HF Energy	-297.573629
Nuclear repulsion energy	232.202526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3153	0.98
2	A'	3182	3044	3.62
3	A'	3086	2952	18.04
4	A'	1562	1494	32.98
5	A'	1529	1463	19.85
6	A'	1477	1413	0.43
7	A'	1467	1403	3.57
8	A'	1358	1299	5.67
9	A'	1283	1227	4.34
10	A'	1218	1165	15.56
11	A'	1140	1091	33.16
12	A'	1074	1028	6.85
13	A'	1065	1018	3.17
14	A'	1001	958	6.35
15	A'	708	678	7.74
16	A'	361	345	1.48
17	A"	3168	3030	3.90
18	A"	1481	1416	11.47
19	A"	1158	1108	0.00
20	A"	871	833	12.84
21	A"	750	717	0.88
22	A"	679	650	8.35
23	A"	227	217	0.03
24	A"	94i	90i	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.078	-0.227	0.000
N2	0.000	0.566	0.000
N3	1.080	-0.222	0.000
N4	0.664	-1.428	0.000
N5	-0.685	-1.473	0.000
H6	-2.094	0.127	0.000
C7	0.120	2.007	0.000
H8	-0.877	2.439	0.000
H9	0.657	2.329	0.888
H10	0.657	2.329	-0.888

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3384	2.1584	2.1154	1.3066	1.0760	2.5347	2.6740	3.2142	3.2142
N2	1.3384		1.3371	2.1009	2.1512	2.1399	1.4458	2.0686	2.0804	2.0804
N3	2.1584	1.3371		1.2753	2.1639	3.1937	2.4270	3.3036	2.7340	2.7340
N4	2.1154	2.1009	1.2753		1.3498	3.1658	3.4770	4.1624	3.8597	3.8597
N5	1.3066	2.1512	2.1639	1.3498		2.1320	3.5718	3.9172	4.1285	4.1285
H6	1.0760	2.1399	3.1937	3.1658	2.1320		2.9046	2.6135	3.6341	3.6341
C7	2.5347	1.4458	2.4270	3.4770	3.5718	2.9046		1.0865	1.0870	1.0870
H8	2.6740	2.0686	3.3036	4.1624	3.9172	2.6135	1.0865		1.7760	1.7760
H9	3.2142	2.0804	2.7340	3.8597	4.1285	3.6341	1.0870	1.7760		1.7769
H10	3.2142	2.0804	2.7340	3.8597	4.1285	3.6341	1.0870	1.7760	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.557	C1	N2	C7	131.083
C1	N5	N4	105.558	N2	C1	N5	108.834
N2	C1	H6	124.469	N2	N3	N4	107.047
N2	C7	H8	108.714	N2	C7	H9	109.635
N2	C7	H10	109.635	N3	N2	C7	121.360
N3	N4	N5	111.005	N5	C1	H6	126.697
H8	C7	H9	109.596	H8	C7	H10	109.596
H9	C7	H10	109.647

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

using model chemistry: wB97X-D/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	-0.245
2	N	0.381
3	N	-0.285
4	N	-0.405
5	N	-0.355
6	H	0.468
7	C	-0.456
8	H	0.310
9	H	0.293
10	H	0.293

	x	y	z	Total
	-2.259	5.586	0.000	6.026
CHELPG
AIM
ESP

	x	y	z
x	8.013	0.112	0.000
y	0.112	9.312	0.000
z	0.000	0.000	5.358

<r²>	124.577
(<r²>)^1/2	11.161

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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