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	hartrees
Energy at 0K	-226.212832
Energy at 298.15K	-226.218792
HF Energy	-226.212832
Nuclear repulsion energy	161.695567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3093	11.33
2	A'	3204	3074	9.03
3	A'	3056	2931	1.76
4	A'	1678	1610	48.66
5	A'	1578	1513	11.85
6	A'	1395	1338	24.34
7	A'	1332	1277	29.98
8	A'	1314	1261	5.32
9	A'	1266	1214	6.10
10	A'	1058	1015	53.30
11	A'	1021	979	20.44
12	A'	956	917	3.74
13	A'	894	858	2.23
14	A'	889	853	15.46
15	A"	3088	2962	0.38
16	A"	1164	1117	0.40
17	A"	1012	971	13.14
18	A"	978	938	1.85
19	A"	755	724	5.34
20	A"	573	550	21.77
21	A"	371	356	6.67

Atom	x (Å)	y (Å)	z (Å)
N1	-1.190	0.357	0.000
C2	0.000	1.129	0.000
N3	1.110	0.500	0.000
C4	0.727	-0.893	0.000
C5	-0.761	-0.850	0.000
H6	-0.071	2.208	0.000
H7	1.134	-1.409	0.876
H8	1.134	-1.409	-0.876
H9	-1.429	-1.702	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4185	2.3043	2.2884	1.2802	2.1632	3.0470	3.0470	2.0723
C2	1.4185		1.2754	2.1485	2.1194	1.0818	2.9137	2.9137	3.1707
N3	2.3043	1.2754		1.4451	2.3067	2.0764	2.1002	2.1002	3.3608
C4	2.2884	2.1485	1.4451		1.4884	3.2023	1.0945	1.0945	2.3026
C5	1.2802	2.1194	2.3067	1.4884		3.1344	2.1610	2.1610	1.0831
H6	2.1632	1.0818	2.0764	3.2023	3.1344		3.9114	3.9114	4.1390
H7	3.0470	2.9137	2.1002	1.0945	2.1610	3.9114		1.7511	2.7244
H8	3.0470	2.9137	2.1002	1.0945	2.1610	3.9114	1.7511		2.7244
H9	2.0723	3.1707	3.3608	2.3026	1.0831	4.1390	2.7244	2.7244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.511	N1	C2	H6	119.198
N1	C5	C4	111.271	N1	C5	H9	122.317
C2	N1	C5	103.383	C2	N3	C4	104.153
N3	C2	H6	123.291	N3	C4	C5	103.682
N3	C4	H7	110.821	N3	C4	H8	110.821
C4	C5	H9	126.412	C5	C4	H7	112.686
C5	C4	H8	112.686	H7	C4	H8	106.250

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.190
2	C	0.051
3	N	-0.215
4	C	-0.025
5	C	-0.047
6	H	0.104
7	H	0.101
8	H	0.101
9	H	0.121

	x	y	z	Total
	0.035	-2.065	0.000	2.065
CHELPG
AIM
ESP

	x	y	z
x	6.777	-0.323	0.000
y	-0.323	7.747	0.000
z	0.000	0.000	4.337

<r²>	80.657
(<r²>)^1/2	8.981

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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