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	hartrees
Energy at 0K	-224.847858
Energy at 298.15K	-224.853572
HF Energy	-224.847858
Nuclear repulsion energy	156.547336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3159	11.14
2	A'	3146	3125	7.76
3	A'	2997	2977	0.29
4	A'	1488	1479	21.07
5	A'	1442	1433	14.03
6	A'	1380	1371	6.92
7	A'	1258	1250	11.85
8	A'	1249	1241	3.70
9	A'	1195	1187	13.83
10	A'	941	935	37.67
11	A'	893	887	3.46
12	A'	857	851	5.35
13	A'	797	792	8.19
14	A'	751	746	14.82
15	A"	3035	3015	0.86
16	A"	1138	1130	0.08
17	A"	963	957	19.47
18	A"	920	914	0.40
19	A"	737	732	13.94
20	A"	550	546	14.55
21	A"	368	365	11.83

Atom	x (Å)	y (Å)	z (Å)
N1	-1.239	0.345	0.000
C2	0.000	1.174	0.000
N3	1.143	0.542	0.000
C4	0.753	-0.933	0.000
C5	-0.776	-0.886	0.000
H6	-0.104	2.255	0.000
H7	1.172	-1.418	0.897
H8	1.172	-1.418	-0.897
H9	-1.430	-1.757	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4911	2.3903	2.3662	1.3151	2.2224	3.1184	3.1184	2.1101
C2	1.4911		1.3065	2.2373	2.2019	1.0862	2.9828	2.9828	3.2613
N3	2.3903	1.3065		1.5252	2.3924	2.1195	2.1554	2.1554	3.4505
C4	2.3662	2.2373	1.5252		1.5297	3.3012	1.1029	1.1029	2.3335
C5	1.3151	2.2019	2.3924	1.5297		3.2128	2.2099	2.2099	1.0888
H6	2.2224	1.0862	2.1195	3.3012	3.2128		3.9907	3.9907	4.2256
H7	3.1184	2.9828	2.1554	1.1029	2.2099	3.9907		1.7949	2.7737
H8	3.1184	2.9828	2.1554	1.1029	2.2099	3.9907	1.7949		2.7737
H9	2.1101	3.2613	3.4505	2.3335	1.0888	4.2256	2.7737	2.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.243	N1	C2	H6	118.304
N1	C5	C4	112.338	N1	C5	H9	122.466
C2	N1	C5	103.199	C2	N3	C4	104.123
N3	C2	H6	124.453	N3	C4	C5	103.097
N3	C4	H7	109.137	N3	C4	H8	109.137
C4	C5	H9	125.196	C5	C4	H7	113.159
C5	C4	H8	113.159	H7	C4	H8	108.914

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

using model chemistry: BLYP/3-21G*

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	-0.394
2	C	0.153
3	N	-0.378
4	C	-0.320
5	C	0.051
6	H	0.213
7	H	0.239
8	H	0.239
9	H	0.199

	x	y	z	Total
	0.219	-1.994	0.000	2.006
CHELPG
AIM
ESP

	x	y	z
x	5.726	-0.341	0.000
y	-0.341	7.136	0.000
z	0.000	0.000	3.037

<r²>	84.897
(<r²>)^1/2	9.214

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

using model chemistry: BLYP/3-21G*

States and conformations

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