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	hartrees
Energy at 0K	-265.358175
Energy at 298.15K	-265.366104
Nuclear repulsion energy	223.616491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3702	3545	41.22
2	A	3338	3197	4.23
3	A	3313	3173	3.45
4	A	3185	3050	3.35
5	A	3113	2982	21.57
6	A	3050	2921	32.57
7	A	1610	1542	49.69
8	A	1544	1478	1.36
9	A	1530	1465	11.99
10	A	1524	1460	5.31
11	A	1460	1398	1.89
12	A	1441	1380	30.86
13	A	1401	1341	2.89
14	A	1311	1256	21.39
15	A	1191	1140	5.99
16	A	1146	1097	6.10
17	A	1128	1080	22.28
18	A	1096	1050	5.28
19	A	1022	978	9.10
20	A	987	945	2.48
21	A	947	907	2.73
22	A	894	856	8.74
23	A	762	729	40.99
24	A	696	666	3.63
25	A	690	661	1.24
26	A	661	633	149.48
27	A	648	620	2.49
28	A	351	336	6.19
29	A	256	246	6.78
30	A	97	93	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	2.119	-0.024	0.000
H2	2.519	0.484	0.887
H3	2.488	-1.051	-0.001
H4	2.519	0.485	-0.886
N5	-0.170	1.059	0.000
H6	0.146	2.015	-0.001
C7	0.633	-0.065	-0.000
N8	-0.116	-1.166	-0.000
C9	-1.440	-0.733	-0.000
H10	-2.256	-1.436	0.000
C11	-1.494	0.641	0.000
H12	-2.319	1.334	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0972	1.0913	1.0972	2.5318	2.8370	1.4864	2.5103	3.6293	4.5976	3.6737	4.6405
H2	1.0972		1.7728	1.7734	2.8888	2.9603	2.1547	3.2329	4.2356	5.2222	4.1127	4.9908
H3	1.0913	1.7728		1.7728	3.3931	3.8577	2.1006	2.6069	3.9413	4.7599	4.3265	5.3654
H4	1.0972	1.7734	1.7728		2.8886	2.9592	2.1547	3.2333	4.2359	5.2226	4.1127	4.9907
N5	2.5318	2.8888	3.3931	2.8886		1.0064	1.3809	2.2255	2.1963	3.2523	1.3889	2.1663
H6	2.8370	2.9603	3.8577	2.9592	1.0064		2.1355	3.1913	3.1720	4.2041	2.1392	2.5565
C7	1.4864	2.1547	2.1006	2.1547	1.3809	2.1355		1.3323	2.1785	3.1984	2.2412	3.2662
N8	2.5103	3.2329	2.6069	3.2333	2.2255	3.1913	1.3323		1.3932	2.1569	2.2722	3.3314
C9	3.6293	4.2356	3.9413	4.2359	2.1963	3.1720	2.1785	1.3932		1.0772	1.3743	2.2451
H10	4.5976	5.2222	4.7599	5.2226	3.2523	4.2041	3.1984	2.1569	1.0772		2.2120	2.7702
C11	3.6737	4.1127	4.3265	4.1127	1.3889	2.1392	2.2412	2.2722	1.3743	2.2120		1.0769
H12	4.6405	4.9908	5.3654	4.9907	2.1663	2.5565	3.2662	3.3314	2.2451	2.7702	1.0769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.975	C1	C7	N8	125.815
H2	C1	H3	108.202	H2	C1	H4	107.827
H2	C1	C7	112.143	H3	C1	H4	108.200
H3	C1	C7	108.185	H4	C1	C7	112.146
N5	C7	N8	110.210	N5	C11	C9	105.279
N5	C11	H12	122.427	H6	N5	C7	126.185
H6	N5	C11	125.782	C7	N5	C11	108.033
C7	N8	C9	106.107	N8	C9	H10	121.109
N8	C9	C11	110.371	C9	C11	H12	132.294
H10	C9	C11	128.520

All results from a given calculation for C₄H₆N₂ (1H-Imidazole, 2-methyl-)

using model chemistry: B3PW91/6-31G

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	-0.529
2	H	0.178
3	H	0.212
4	H	0.178
5	N	-0.727
6	H	0.345
7	C	0.431
8	N	-0.431
9	C	-0.095
10	H	0.172
11	C	0.078
12	H	0.189

	x	y	z	Total
	0.440	3.847	-0.001	3.872
CHELPG
AIM
ESP

<r²>	140.114
(<r²>)^1/2	11.837

All results from a given calculation for C4H6N2 (1H-Imidazole, 2-methyl-)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₄H₆N₂ (1H-Imidazole, 2-methyl-)