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	hartrees
Energy at 0K	-295.790924
Energy at 298.15K
HF Energy	-295.790924
Nuclear repulsion energy	226.475594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3173	3.32
2	A'	3208	3040	2.20
3	A'	3114	2951	9.60
4	A'	1577	1495	20.99
5	A'	1525	1445	19.97
6	A'	1460	1383	17.26
7	A'	1412	1338	5.61
8	A'	1267	1201	2.66
9	A'	1211	1148	22.75
10	A'	1123	1064	9.02
11	A'	1093	1036	16.56
12	A'	1042	988	0.49
13	A'	949	899	21.56
14	A'	851	806	7.88
15	A'	676	640	4.72
16	A'	339	322	1.52
17	A"	3197	3030	3.23
18	A"	1549	1468	15.60
19	A"	1178	1117	0.72
20	A"	922	874	17.68
21	A"	699	663	2.63
22	A"	663	628	11.84
23	A"	226	214	0.36
24	A"	70i	67i	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.108	-0.209	0.000
N2	0.000	0.579	0.000
N3	1.111	-0.237	0.000
N4	0.672	-1.469	0.000
N5	-0.721	-1.478	0.000
H6	-2.116	0.155	0.000
C7	0.137	2.029	0.000
H8	-0.858	2.476	0.000
H9	0.681	2.341	0.892
H10	0.681	2.341	-0.892

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3591	2.2191	2.1808	1.3268	1.0724	2.5602	2.6962	3.2396	3.2396
N2	1.3591		1.3784	2.1551	2.1797	2.1583	1.4563	2.0819	2.0889	2.0889
N3	2.2191	1.3784		1.3079	2.2136	3.2514	2.4660	3.3517	2.7609	2.7609
N4	2.1808	2.1551	1.3079		1.3938	3.2272	3.5381	4.2309	3.9123	3.9123
N5	1.3268	2.1797	2.2136	1.3938		2.1480	3.6102	3.9562	4.1648	4.1648
H6	1.0724	2.1583	3.2514	3.2272	2.1480		2.9303	2.6399	3.6603	3.6603
C7	2.5602	1.4563	2.4660	3.5381	3.6102	2.9303		1.0904	1.0903	1.0903
H8	2.6962	2.0819	3.3517	4.2309	3.9562	2.6399	1.0904		1.7837	1.7837
H9	3.2396	2.0889	2.7609	3.9123	4.1648	3.6603	1.0903	1.7837		1.7833
H10	3.2396	2.0889	2.7609	3.9123	4.1648	3.6603	1.0903	1.7837	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.316	C1	N2	C7	130.810
C1	N5	N4	106.540	N2	C1	N5	108.489
N2	C1	H6	124.741	N2	N3	N4	106.663
N2	C7	H8	108.816	N2	C7	H9	109.382
N2	C7	H10	109.382	N3	N2	C7	120.874
N3	N4	N5	109.992	N5	C1	H6	126.770
H8	C7	H9	109.756	H8	C7	H10	109.756
H9	C7	H10	109.730

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

using model chemistry: wB97X-D/3-21G*

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	0.334
2	N	-0.522
3	N	-0.040
4	N	-0.085
5	N	-0.354
6	H	0.292
7	C	-0.418
8	H	0.245
9	H	0.274
10	H	0.274

	x	y	z	Total
	-2.249	5.896	0.000	6.310
CHELPG
AIM
ESP

	x	y	z
x	6.220	-0.008	0.000
y	-0.008	7.195	0.000
z	0.000	0.000	3.060

<r²>	129.064
(<r²>)^1/2	11.361

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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