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	hartrees
Energy at 0K	-223.095638
Energy at 298.15K	-223.101308
HF Energy	-223.095638
Nuclear repulsion energy	156.329513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3094	4.95
2	A'	3503	3090	16.88
3	A'	3362	2965	13.45
4	A'	1717	1515	12.37
5	A'	1619	1429	4.69
6	A'	1571	1386	9.71
7	A'	1382	1219	6.13
8	A'	1359	1199	21.47
9	A'	1310	1155	1.00
10	A'	1048	925	24.38
11	A'	1035	913	0.93
12	A'	1013	893	6.46
13	A'	896	791	5.24
14	A'	879	775	4.23
15	A"	3464	3056	5.40
16	A"	1215	1072	0.62
17	A"	1025	904	4.31
18	A"	952	840	0.27
19	A"	791	698	9.74
20	A"	563	497	8.87
21	A"	377	332	8.92

Atom	x (Å)	y (Å)	z (Å)
N1	-1.253	0.357	0.000
C2	0.000	1.160	0.000
N3	1.160	0.532	0.000
C4	0.748	-0.928	0.000
C5	-0.775	-0.876	0.000
H6	-0.080	2.257	0.000
H7	1.160	-1.431	0.895
H8	1.160	-1.431	-0.895
H9	-1.429	-1.759	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4882	2.4200	2.3784	1.3226	2.2328	3.1344	3.1344	2.1237
C2	1.4882		1.3195	2.2180	2.1779	1.1003	2.9765	2.9765	3.2499
N3	2.4200	1.3195		1.5171	2.3927	2.1253	2.1571	2.1571	3.4572
C4	2.3784	2.2180	1.5171		1.5233	3.2914	1.1065	1.1065	2.3298
C5	1.3226	2.1779	2.3927	1.5233		3.2089	2.2032	2.2032	1.0993
H6	2.2328	1.1003	2.1253	3.2914	3.2089		3.9928	3.9928	4.2367
H7	3.1344	2.9765	2.1571	1.1065	2.2032	3.9928		1.7905	2.7592
H8	3.1344	2.9765	2.1571	1.1065	2.2032	3.9928	1.7905		2.7592
H9	2.1237	3.2499	3.4572	2.3298	1.0993	4.2367	2.7592	2.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	118.936	N1	C2	H6	118.445
N1	C5	C4	113.196	N1	C5	H9	122.263
C2	N1	C5	101.419	C2	N3	C4	102.647
N3	C2	H6	122.619	N3	C4	C5	103.803
N3	C4	H7	109.613	N3	C4	H8	109.613
C4	C5	H9	124.541	C5	C4	H7	112.852
C5	C4	H8	112.852	H7	C4	H8	108.017

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

using model chemistry: PBE1PBE/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	-0.208
2	C	0.057
3	N	-0.204
4	C	-0.109
5	C	0.013
6	H	0.108
7	H	0.118
8	H	0.118
9	H	0.106

	x	y	z	Total
	0.187	-1.836	0.000	1.846
CHELPG
AIM
ESP

	x	y	z
x	3.468	-0.263	0.000
y	-0.263	4.721	0.000
z	0.000	0.000	1.632

<r²>	83.825
(<r²>)^1/2	9.156

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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