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	hartrees
Energy at 0K	-297.479703
Energy at 298.15K	-297.487162
Nuclear repulsion energy	231.973560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3298	3159	0.51
2	A	3195	3060	0.15
3	A	3158	3025	6.92
4	A	3077	2947	21.18
5	A	1552	1486	31.13
6	A	1512	1448	12.00
7	A	1483	1420	9.96
8	A	1467	1405	0.40
9	A	1438	1377	3.01
10	A	1360	1302	5.05
11	A	1290	1236	4.41
12	A	1208	1157	16.95
13	A	1148	1100	0.00
14	A	1136	1088	30.17
15	A	1090	1043	2.88
16	A	1046	1002	12.48
17	A	1000	958	10.30
18	A	868	831	9.65
19	A	743	712	1.51
20	A	706	676	8.19
21	A	675	646	6.36
22	A	352	337	2.31
23	A	231	221	0.00
24	A	39	37	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.283	1.066	0.000
N2	0.567	0.032	0.001
N3	-0.160	-1.093	0.000
N4	-1.394	-0.734	-0.000
N5	-1.511	0.609	-0.000
H6	0.018	2.099	0.000
C7	2.009	-0.012	-0.000
H8	2.407	0.470	0.893
H9	2.298	-1.061	-0.006
H10	2.406	0.479	-0.889

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3384	2.1625	2.1152	1.3105	1.0767	2.5323	2.8958	3.3438	2.8918
N2	1.3384		1.3398	2.1052	2.1569	2.1393	1.4422	2.0910	2.0466	2.0910
N3	2.1625	1.3398		1.2846	2.1731	3.1978	2.4234	3.1354	2.4581	3.1384
N4	2.1152	2.1052	1.2846		1.3483	3.1660	3.4781	4.0855	3.7057	4.0864
N5	1.3105	2.1569	2.1731	1.3483		2.1355	3.5742	4.0209	4.1587	4.0185
H6	1.0767	2.1393	3.1978	3.1660	2.1355		2.9020	3.0261	3.8967	3.0193
C7	2.5323	1.4422	2.4234	3.4781	3.5742	2.9020		1.0905	1.0878	1.0905
H8	2.8958	2.0910	3.1354	4.0855	4.0209	3.0261	1.0905		1.7788	1.7820
H9	3.3438	2.0466	2.4581	3.7057	4.1587	3.8967	1.0878	1.7788		1.7789
H10	2.8918	2.0910	3.1384	4.0864	4.0185	3.0193	1.0905	1.7820	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.693	C1	N2	C7	131.176
C1	N5	N4	105.401	N2	C1	N5	109.025
N2	C1	H6	124.347	N2	N3	N4	106.652
N2	C7	H8	110.536	N2	C7	H9	107.156
N2	C7	H10	110.535	N3	N2	C7	121.131
N3	N4	N5	111.228	N5	C1	H6	126.627
H8	C7	H9	109.496	H8	C7	H10	109.580
H9	C7	H10	109.498

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

using model chemistry: B1B95/6-31G(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	0.087
2	N	-0.009
3	N	-0.111
4	N	-0.090
5	N	-0.232
6	H	0.172
7	C	-0.340
8	H	0.167
9	H	0.190
10	H	0.167

	x	y	z	Total
	5.182	2.369	-0.000	5.698
CHELPG
AIM
ESP

	x	y	z
x	8.190	0.136	0.001
y	0.136	6.924	0.000
z	0.001	0.000	4.124

<r²>	124.217
(<r²>)^1/2	11.145

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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