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	hartrees
Energy at 0K	-226.204205
Energy at 298.15K
HF Energy	-226.204205
Nuclear repulsion energy	163.998762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3696	3696	80.47	103.93	0.22	0.37
2	A'	3302	3302	0.29	106.93	0.14	0.25
3	A'	3274	3274	2.52	75.82	0.48	0.65
4	A'	3268	3268	1.23	61.32	0.29	0.45
5	A'	1587	1587	14.52	1.87	0.03	0.05
6	A'	1529	1529	20.93	24.37	0.14	0.25
7	A'	1453	1453	16.51	12.87	0.28	0.44
8	A'	1392	1392	6.87	33.87	0.17	0.29
9	A'	1294	1294	0.45	8.66	0.11	0.19
10	A'	1189	1189	5.16	21.93	0.09	0.17
11	A'	1156	1156	3.50	9.54	0.40	0.57
12	A'	1107	1107	21.07	1.19	0.66	0.79
13	A'	1090	1090	34.36	2.58	0.74	0.85
14	A'	950	950	1.43	1.22	0.72	0.84
15	A'	911	911	6.38	0.61	0.62	0.77
16	A"	906	906	1.00	1.02	0.75	0.86
17	A"	859	859	27.25	0.56	0.75	0.86
18	A"	767	767	46.05	1.05	0.75	0.86
19	A"	688	688	5.81	0.11	0.75	0.86
20	A"	653	653	10.11	0.14	0.75	0.86
21	A"	551	551	95.43	0.19	0.75	0.86

Atom	x (Å)	y (Å)
N1	0.000	1.099
C2	-1.085	0.281
C3	1.113	0.297
N4	-0.739	-0.977
C5	0.633	-0.980
H6	-0.011	2.104
H7	-2.093	0.662
H8	2.110	0.698
H9	1.195	-1.898

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3582	1.3718	2.2034	2.1727	1.0051	2.1377	2.1478	3.2260
C2	1.3582		2.1976	1.3051	2.1307	2.1150	1.0775	3.2217	3.1534
C3	1.3718	2.1976		2.2476	1.3638	2.1281	3.2263	1.0747	2.1962
N4	2.2034	1.3051	2.2476		1.3716	3.1656	2.1260	3.3047	2.1415
C5	2.1727	2.1307	1.3638	1.3716		3.1500	3.1818	2.2352	1.0764
H6	1.0051	2.1150	2.1281	3.1656	3.1500		2.5318	2.5449	4.1794
H7	2.1377	1.0775	3.2263	2.1260	3.1818	2.5318		4.2027	4.1665
H8	2.1478	3.2217	1.0747	3.3047	2.2352	2.5449	4.2027		2.7523
H9	3.2260	3.1534	2.1962	2.1415	1.0764	4.1794	4.1665	2.7523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.635	N1	C2	H7	122.300
N1	C3	C5	105.166	N1	C3	H8	122.314
C2	N1	C3	107.220	C2	N1	H6	126.360
C2	N4	C5	105.477	C3	N1	H6	126.420
C3	C5	N4	110.502	C3	C5	H9	127.928
N4	C2	H7	126.065	N4	C5	H9	121.570
C5	C3	H8	132.519

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: M06-2X/6-311+G(3df,2p)

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	N	-0.867
2	C	0.674
3	C	0.118
4	N	-0.984
5	C	0.192
6	H	0.241
7	H	0.209
8	H	0.214
9	H	0.203

	x	y	z	Total
	1.129	3.567	0.000	3.741
CHELPG
AIM
ESP

	x	y	z
x	8.229	-0.106	0.000
y	-0.106	7.877	0.000
z	0.000	0.000	4.860

<r²>	79.497
(<r²>)^1/2	8.916

All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)