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	hartrees
Energy at 0K	-226.121283
Energy at 298.15K	-226.127199
HF Energy	-226.121283
Nuclear repulsion energy	160.708441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3105	12.07
2	A'	3198	3086	7.87
3	A'	3045	2938	1.05
4	A'	1669	1611	43.62
5	A'	1570	1516	11.78
6	A'	1363	1315	24.25
7	A'	1314	1268	27.26
8	A'	1298	1253	4.59
9	A'	1243	1199	6.39
10	A'	1055	1018	44.44
11	A'	1017	982	24.70
12	A'	950	917	3.41
13	A'	889	858	3.58
14	A'	883	852	15.61
15	A"	3085	2977	0.49
16	A"	1143	1103	0.38
17	A"	993	958	11.50
18	A"	956	923	1.70
19	A"	743	717	6.10
20	A"	568	548	19.60
21	A"	363	350	8.42

Atom	x (Å)	y (Å)	z (Å)
N1	-1.199	0.362	0.000
C2	0.000	1.131	0.000
N3	1.120	0.500	0.000
C4	0.729	-0.897	0.000
C5	-0.765	-0.853	0.000
H6	-0.068	2.222	0.000
H7	1.141	-1.419	0.883
H8	1.141	-1.419	-0.883
H9	-1.443	-1.712	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4245	2.3231	2.3026	1.2903	2.1768	3.0702	3.0702	2.0888
C2	1.4245		1.2858	2.1550	2.1268	1.0930	2.9301	2.9301	3.1887
N3	2.3231	1.2858		1.4502	2.3204	2.0926	2.1124	2.1124	3.3854
C4	2.3026	2.1550	1.4502		1.4949	3.2192	1.1053	1.1053	2.3198
C5	1.2903	2.1268	2.3204	1.4949		3.1532	2.1752	2.1752	1.0943
H6	2.1768	1.0930	2.0926	3.2192	3.1532		3.9371	3.9371	4.1678
H7	3.0702	2.9301	2.1124	1.1053	2.1752	3.9371		1.7654	2.7455
H8	3.0702	2.9301	2.1124	1.1053	2.1752	3.9371	1.7654		2.7455
H9	2.0888	3.1887	3.3854	2.3198	1.0943	4.1678	2.7455	2.7455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.903	N1	C2	H6	119.097
N1	C5	C4	111.317	N1	C5	H9	122.105
C2	N1	C5	103.034	C2	N3	C4	103.776
N3	C2	H6	123.000	N3	C4	C5	103.969
N3	C4	H7	110.790	N3	C4	H8	110.790
C4	C5	H9	126.577	C5	C4	H7	112.703
C5	C4	H8	112.703	H7	C4	H8	105.998

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: B3PW91/cc-pVDZ

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	-0.210
2	C	0.143
3	N	-0.243
4	C	0.041
5	C	0.013
6	H	0.042
7	H	0.089
8	H	0.089
9	H	0.037

	x	y	z	Total
	0.064	-2.010	0.000	2.011
CHELPG
AIM
ESP

	x	y	z
x	6.193	-0.351	0.000
y	-0.351	7.463	0.000
z	0.000	0.000	3.673

<r²>	81.261
(<r²>)^1/2	9.014

All results from a given calculation for C3H4N2 (4H-Imidazole)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)