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	hartrees
Energy at 0K	-222.066881
Energy at 298.15K	-222.072425
HF Energy	-222.066881
Nuclear repulsion energy	156.075650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3437	3078	5.96
2	A'	3429	3071	21.84
3	A'	3283	2940	24.85
4	A'	1626	1456	12.50
5	A'	1538	1378	8.76
6	A'	1492	1336	15.68
7	A'	1314	1177	10.47
8	A'	1306	1170	17.50
9	A'	1261	1130	3.39
10	A'	1019	913	24.51
11	A'	1001	896	0.95
12	A'	982	879	9.43
13	A'	870	779	6.08
14	A'	854	765	2.95
15	A"	3380	3027	11.71
16	A"	1164	1042	0.62
17	A"	976	874	4.10
18	A"	912	816	0.12
19	A"	752	673	15.28
20	A"	546	489	7.65
21	A"	367	329	11.76

Atom	x (Å)	y (Å)	z (Å)
N1	-1.255	0.368	0.000
C2	0.000	1.160	0.000
N3	1.168	0.524	0.000
C4	0.741	-0.929	0.000
C5	-0.774	-0.876	0.000
H6	-0.073	2.261	0.000
H7	1.157	-1.435	0.897
H8	1.157	-1.435	-0.897
H9	-1.436	-1.759	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4839	2.4282	2.3801	1.3333	2.2324	3.1417	3.1417	2.1343
C2	1.4839		1.3300	2.2161	2.1780	1.1042	2.9794	2.9794	3.2528
N3	2.4282	1.3300		1.5145	2.3946	2.1352	2.1552	2.1552	3.4634
C4	2.3801	2.2161	1.5145		1.5163	3.2925	1.1110	1.1110	2.3300
C5	1.3333	2.1780	2.3946	1.5163		3.2149	2.2014	2.2014	1.1034
H6	2.2324	1.1042	2.1352	3.2925	3.2149		3.9979	3.9979	4.2452
H7	3.1417	2.9794	2.1552	1.1110	2.2014	3.9979		1.7948	2.7625
H8	3.1417	2.9794	2.1552	1.1110	2.2014	3.9979	1.7948		2.7625
H9	2.1343	3.2528	3.4634	2.3300	1.1034	4.2452	2.7625	2.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	119.195	N1	C2	H6	118.470
N1	C5	C4	113.123	N1	C5	H9	122.022
C2	N1	C5	101.133	C2	N3	C4	102.160
N3	C2	H6	122.335	N3	C4	C5	104.389
N3	C4	H7	109.379	N3	C4	H8	109.379
C4	C5	H9	124.855	C5	C4	H7	112.928
C5	C4	H8	112.928	H7	C4	H8	107.748

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

using model chemistry: LSDA/STO-3G

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	-0.201
2	C	0.031
3	N	-0.197
4	C	-0.141
5	C	-0.009
6	H	0.122
7	H	0.137
8	H	0.137
9	H	0.121

	x	y	z	Total
	0.265	-1.917	0.000	1.935
CHELPG
AIM
ESP

	x	y	z
x	3.563	-0.210	0.000
y	-0.210	4.743	0.000
z	0.000	0.000	1.649

<r²>	83.772
(<r²>)^1/2	9.153

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

using model chemistry: LSDA/STO-3G

States and conformations

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