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	hartrees
Energy at 0K	-38.034332
Energy at 298.15K	-38.040639
HF Energy	-38.034332
Nuclear repulsion energy	84.466006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3920	3577	75.91
2	A'	3460	3157	5.93
3	A'	3437	3136	3.88
4	A'	3431	3131	2.69
5	A'	1685	1538	24.41
6	A'	1606	1465	23.23
7	A'	1540	1405	20.66
8	A'	1461	1333	9.45
9	A'	1379	1259	1.27
10	A'	1250	1140	1.24
11	A'	1196	1091	2.15
12	A'	1176	1073	21.15
13	A'	1133	1033	71.78
14	A'	1019	930	3.71
15	A'	989	902	9.06
16	A"	1011	922	2.08
17	A"	957	873	24.43
18	A"	856	781	64.13
19	A"	726	662	4.93
20	A"	694	634	115.55
21	A"	667	608	86.83

Atom	x (Å)	y (Å)
N1	0.000	1.111
C2	-1.100	0.289
C3	1.126	0.292
N4	-0.749	-0.978
C5	0.648	-0.991
H6	-0.006	2.102
H7	-2.103	0.656
H8	2.119	0.681
H9	1.192	-1.909

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3731	1.3921	2.2185	2.1995	0.9913	2.1516	2.1625	3.2461
C2	1.3731		2.2262	1.3143	2.1665	2.1176	1.0678	3.2434	3.1755
C3	1.3921	2.2262		2.2648	1.3700	2.1344	3.2495	1.0669	2.2019
N4	2.2185	1.3143	2.2648		1.3969	3.1679	2.1214	3.3139	2.1530
C5	2.1995	2.1665	1.3700	1.3969		3.1615	3.2060	2.2282	1.0667
H6	0.9913	2.1176	2.1344	3.1679	3.1615		2.5476	2.5561	4.1856
H7	2.1516	1.0678	3.2495	2.1214	3.2060	2.5476		4.2225	4.1753
H8	2.1625	3.2434	1.0669	3.3139	2.2282	2.5561	4.2225		2.7512
H9	3.2461	3.1755	2.2019	2.1530	1.0667	4.1856	4.1753	2.7512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.269	N1	C2	H7	123.159
N1	C3	C5	105.560	N1	C3	H8	122.596
C2	N1	C3	107.239	C2	N1	H6	126.429
C2	N4	C5	106.052	C3	N1	H6	126.331
C3	C5	N4	109.879	C3	C5	H9	128.860
N4	C2	H7	125.572	N4	C5	H9	121.261
C5	C3	H8	131.844

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: HF/CEP-121G

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	-0.386
2	C	-0.160
3	C	-0.128
4	N	-0.085
5	C	-0.207
6	H	0.362
7	H	0.200
8	H	0.214
9	H	0.190

	x	y	z	Total
	1.390	4.071	0.000	4.302
CHELPG
AIM
ESP

	x	y	z
x	6.874	-0.105	0.000
y	-0.105	6.844	0.000
z	0.000	0.000	3.526

<r²>	67.164
(<r²>)^1/2	8.195

All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)