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	hartrees
Energy at 0K	-226.156718
Energy at 298.15K	-226.162737
HF Energy	-226.156718
Nuclear repulsion energy	163.824294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3726	3726	64.57
2	A'	3316	3316	1.45
3	A'	3281	3281	1.24
4	A'	3277	3277	6.68
5	A'	1589	1589	15.45
6	A'	1536	1536	17.68
7	A'	1468	1468	14.72
8	A'	1399	1399	8.39
9	A'	1293	1293	0.49
10	A'	1192	1192	4.65
11	A'	1166	1166	1.80
12	A'	1117	1117	21.26
13	A'	1092	1092	32.16
14	A'	950	950	1.61
15	A'	909	909	8.81
16	A"	887	887	4.87
17	A"	832	832	22.54
18	A"	738	738	28.79
19	A"	691	691	3.64
20	A"	655	655	11.44
21	A"	544	544	92.46

Atom	x (Å)	y (Å)
N1	0.000	1.100
C2	-1.083	0.281
C3	1.114	0.298
N4	-0.741	-0.981
C5	0.633	-0.979
H6	-0.011	2.104
H7	-2.093	0.665
H8	2.111	0.705
H9	1.195	-1.901

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3579	1.3731	2.2092	2.1736	1.0038	2.1374	2.1478	3.2297
C2	1.3579		2.1977	1.3083	2.1294	2.1146	1.0799	3.2225	3.1545
C3	1.3731	2.1977		2.2531	1.3649	2.1278	3.2280	1.0769	2.1997
N4	2.2092	1.3083	2.2531		1.3733	3.1702	2.1305	3.3130	2.1428
C5	2.1736	2.1294	1.3649	1.3733		3.1496	3.1832	2.2412	1.0791
H6	1.0038	2.1146	2.1278	3.1702	3.1496		2.5306	2.5415	4.1819
H7	2.1374	1.0799	3.2280	2.1305	3.1832	2.5306		4.2041	4.1703
H8	2.1478	3.2225	1.0769	3.3130	2.2412	2.5415	4.2041		2.7618
H9	3.2297	3.1545	2.1997	2.1428	1.0791	4.1819	4.1703	2.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.892	N1	C2	H7	122.103
N1	C3	C5	105.096	N1	C3	H8	122.024
C2	N1	C3	107.165	C2	N1	H6	126.463
C2	N4	C5	105.110	C3	N1	H6	126.372
C3	C5	N4	110.737	C3	C5	H9	127.939
N4	C2	H7	126.005	N4	C5	H9	121.324
C5	C3	H8	132.880

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.274
2	C	0.020
3	C	-0.125
4	N	-0.279
5	C	-0.092
6	H	0.298
7	H	0.157
8	H	0.158
9	H	0.139

	x	y	z	Total
	1.099	3.540	0.000	3.707
CHELPG
AIM
ESP

	x	y	z
x	7.208	-0.207	0.000
y	-0.207	6.903	0.000
z	0.000	0.000	3.116

<r²>	78.943
(<r²>)^1/2	8.885

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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