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	hartrees
Energy at 0K	-297.516456
Energy at 298.15K	-297.523923
Nuclear repulsion energy	231.928883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3309	3159	0.77
2	A	3204	3059	0.10
3	A	3166	3023	6.68
4	A	3085	2945	21.25
5	A	1556	1486	30.62
6	A	1519	1450	12.31
7	A	1490	1423	10.53
8	A	1473	1406	0.38
9	A	1447	1381	2.91
10	A	1368	1306	5.55
11	A	1300	1241	4.43
12	A	1216	1161	16.24
13	A	1156	1104	0.00
14	A	1146	1094	31.58
15	A	1096	1047	3.33
16	A	1054	1006	11.71
17	A	1010	964	10.96
18	A	874	835	9.94
19	A	750	716	1.57
20	A	711	679	8.20
21	A	679	649	6.84
22	A	358	341	2.37
23	A	231	221	0.00
24	A	30	29	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.282	1.066	-0.000
N2	0.567	0.031	-0.000
N3	-0.162	-1.093	-0.000
N4	-1.394	-0.734	0.000
N5	-1.511	0.610	0.000
H6	0.020	2.101	-0.000
C7	2.009	-0.013	0.000
H8	2.407	0.474	0.892
H9	2.299	-1.062	-0.000
H10	2.407	0.475	-0.891

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3389	2.1630	2.1161	1.3111	1.0773	2.5323	2.8939	3.3453	2.8937
N2	1.3389		1.3398	2.1054	2.1570	2.1408	1.4426	2.0920	2.0481	2.0919
N3	2.1630	1.3398		1.2843	2.1726	3.1991	2.4247	3.1384	2.4612	3.1386
N4	2.1161	2.1054	1.2843		1.3483	3.1674	3.4790	4.0871	3.7084	4.0872
N5	1.3111	2.1570	2.1726	1.3483		2.1366	3.5745	4.0201	4.1606	4.0201
H6	1.0773	2.1408	3.1991	3.1674	2.1366		2.9025	3.0232	3.8984	3.0227
C7	2.5323	1.4426	2.4247	3.4790	3.5745	2.9025		1.0911	1.0883	1.0911
H8	2.8939	2.0920	3.1384	4.0871	4.0201	3.0232	1.0911		1.7794	1.7830
H9	3.3453	2.0481	2.4612	3.7084	4.1606	3.8984	1.0883	1.7794		1.7794
H10	2.8937	2.0919	3.1386	4.0872	4.0201	3.0227	1.0911	1.7830	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.702	C1	N2	C7	131.089
C1	N5	N4	105.439	N2	C1	N5	108.962
N2	C1	H6	124.407	N2	N3	N4	106.683
N2	C7	H8	110.541	N2	C7	H9	107.210
N2	C7	H10	110.539	N3	N2	C7	121.209
N3	N4	N5	111.214	N5	C1	H6	126.631
H8	C7	H9	109.463	H8	C7	H10	109.584
H9	C7	H10	109.464

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.074
2	N	-0.012
3	N	-0.111
4	N	-0.090
5	N	-0.236
6	H	0.188
7	C	-0.384
8	H	0.183
9	H	0.205
10	H	0.183

	x	y	z	Total
	5.223	2.396	0.000	5.747
CHELPG
AIM
ESP

	x	y	z
x	8.164	0.133	0.000
y	0.133	6.909	0.000
z	0.000	0.000	4.127

<r²>	124.277
(<r²>)^1/2	11.148

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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