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	hartrees
Energy at 0K	-265.498035
Energy at 298.15K	-265.505863
Nuclear repulsion energy	225.811512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3713	3545	50.35
2	A	3308	3158	2.64
3	A	3275	3127	5.42
4	A	3185	3041	2.65
5	A	3119	2978	14.87
6	A	3057	2919	28.25
7	A	1622	1549	40.60
8	A	1543	1473	4.03
9	A	1511	1442	6.24
10	A	1485	1418	7.06
11	A	1458	1391	35.47
12	A	1428	1363	0.07
13	A	1401	1337	1.20
14	A	1290	1232	13.41
15	A	1208	1154	2.42
16	A	1150	1098	3.32
17	A	1119	1068	27.44
18	A	1063	1014	1.82
19	A	1013	968	8.75
20	A	974	930	0.91
21	A	932	890	3.27
22	A	870	831	9.16
23	A	742	708	34.42
24	A	703	671	3.80
25	A	689	658	1.20
26	A	652	622	14.42
27	A	541	517	65.16
28	A	346	330	5.11
29	A	258	246	5.39
30	A	89	85	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	2.101	-0.024	0.000
H2	2.495	0.487	0.884
H3	2.476	-1.046	-0.001
H4	2.495	0.489	-0.883
N5	-0.165	1.046	0.000
H6	0.158	1.996	-0.001
C7	0.616	-0.070	-0.000
N8	-0.121	-1.156	-0.000
C9	-1.422	-0.724	0.000
H10	-2.245	-1.421	0.000
C11	-1.476	0.639	0.000
H12	-2.293	1.341	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0945	1.0892	1.0945	2.5061	2.8028	1.4865	2.4939	3.5920	4.5656	3.6384	4.6011
H2	1.0945		1.7710	1.7675	2.8582	2.9189	2.1503	3.2130	4.1939	5.1857	4.0710	4.9427
H3	1.0892	1.7710		1.7710	3.3697	3.8250	2.1016	2.5993	3.9116	4.7365	4.2970	5.3333
H4	1.0945	1.7675	1.7710		2.8576	2.9172	2.1504	3.2137	4.1943	5.1862	4.0708	4.9423
N5	2.5061	2.8582	3.3697	2.8576		1.0037	1.3615	2.2023	2.1703	3.2264	1.3725	2.1479
H6	2.8028	2.9189	3.8250	2.9172	1.0037		2.1157	3.1644	3.1452	4.1772	2.1237	2.5365
C7	1.4865	2.1503	2.1016	2.1504	1.3615	2.1157		1.3124	2.1398	3.1638	2.2086	3.2324
N8	2.4939	3.2130	2.5993	3.2137	2.2023	3.1644	1.3124		1.3712	2.1411	2.2497	3.3098
C9	3.5920	4.1939	3.9116	4.1943	2.1703	3.1452	2.1398	1.3712		1.0788	1.3642	2.2411
H10	4.5656	5.1857	4.7365	5.1862	3.2264	4.1772	3.1638	2.1411	1.0788		2.1990	2.7623
C11	3.6384	4.0710	4.2970	4.0708	1.3725	2.1237	2.2086	2.2497	1.3642	2.1990		1.0767
H12	4.6011	4.9427	5.3333	4.9423	2.1479	2.5365	3.2324	3.3098	2.2411	2.7623	1.0767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.219	C1	C7	N8	125.891
H2	C1	H3	108.383	H2	C1	H4	107.686
H2	C1	C7	111.950	H3	C1	H4	108.384
H3	C1	C7	108.372	H4	C1	C7	111.952
N5	C7	N8	110.889	N5	C11	C9	104.940
N5	C11	H12	122.101	H6	N5	C7	126.231
H6	N5	C11	125.999	C7	N5	C11	107.770
C7	N8	C9	105.739	N8	C9	H10	121.379
N8	C9	C11	110.662	C9	C11	H12	132.960
H10	C9	C11	127.959

All results from a given calculation for C₄H₆N₂ (1H-Imidazole, 2-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	-0.561
2	H	0.156
3	H	0.186
4	H	0.156
5	N	-0.322
6	H	0.286
7	C	0.367
8	N	-0.322
9	C	-0.105
10	H	0.133
11	C	-0.126
12	H	0.151

	x	y	z	Total
	0.535	3.496	-0.001	3.536
CHELPG
AIM
ESP

	x	y	z
x	10.095	0.107	0.000
y	0.107	8.065	-0.000
z	0.000	-0.000	4.550

<r²>	137.609
(<r²>)^1/2	11.731

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

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

States and conformations

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