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	hartrees
Energy at 0K	-226.102062
Energy at 298.15K	-226.107988
HF Energy	-226.102062
Nuclear repulsion energy	161.454529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3103	14.58
2	A'	3232	3086	9.36
3	A'	3074	2935	0.91
4	A'	1701	1624	45.47
5	A'	1602	1530	13.56
6	A'	1407	1343	20.55
7	A'	1343	1283	27.70
8	A'	1322	1262	5.40
9	A'	1271	1214	6.64
10	A'	1067	1019	52.75
11	A'	1029	982	18.30
12	A'	960	916	2.61
13	A'	889	849	3.29
14	A'	882	842	13.85
15	A"	3114	2973	0.75
16	A"	1165	1112	0.22
17	A"	1009	963	10.54
18	A"	971	927	1.28
19	A"	753	719	4.98
20	A"	569	543	22.09
21	A"	364	347	8.52

Atom	x (Å)	y (Å)	z (Å)
N1	-1.194	0.360	0.000
C2	0.000	1.127	0.000
N3	1.115	0.499	0.000
C4	0.727	-0.894	0.000
C5	-0.762	-0.849	0.000
H6	-0.069	2.208	0.000
H7	1.133	-1.410	0.877
H8	1.133	-1.410	-0.877
H9	-1.430	-1.704	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4192	2.3135	2.2942	1.2839	2.1636	3.0529	3.0529	2.0770
C2	1.4192		1.2795	2.1471	2.1175	1.0835	2.9134	2.9134	3.1710
N3	2.3135	1.2795		1.4455	2.3110	2.0791	2.1008	2.1008	3.3659
C4	2.2942	2.1471	1.4455		1.4901	3.2021	1.0959	1.0959	2.3045
C5	1.2839	2.1175	2.3110	1.4901		3.1345	2.1628	2.1628	1.0847
H6	2.1636	1.0835	2.0791	3.2021	3.1345		3.9121	3.9121	4.1416
H7	3.0529	2.9134	2.1008	1.0959	2.1628	3.9121		1.7543	2.7255
H8	3.0529	2.9134	2.1008	1.0959	2.1628	3.9121	1.7543		2.7255
H9	2.0770	3.1710	3.3659	2.3045	1.0847	4.1416	2.7255	2.7255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.927	N1	C2	H6	119.044
N1	C5	C4	111.381	N1	C5	H9	122.317
C2	N1	C5	103.031	C2	N3	C4	103.813
N3	C2	H6	123.029	N3	C4	C5	103.848
N3	C4	H7	110.757	N3	C4	H8	110.757
C4	C5	H9	126.302	C5	C4	H7	112.622
C5	C4	H8	112.622	H7	C4	H8	106.332

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

using model chemistry: B1B95/6-31G**

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	-0.392
2	C	0.219
3	N	-0.387
4	C	-0.167
5	C	0.091
6	H	0.141
7	H	0.177
8	H	0.177
9	H	0.140

	x	y	z	Total
	0.048	-2.096	0.000	2.096
CHELPG
AIM
ESP

	x	y	z
x	6.080	-0.363	0.000
y	-0.363	7.232	0.000
z	0.000	0.000	3.456

<r²>	80.640
(<r²>)^1/2	8.980

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

using model chemistry: B1B95/6-31G**

States and conformations

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