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	hartrees
Energy at 0K	-226.193796
Energy at 298.15K	-226.199771
HF Energy	-226.193796
Nuclear repulsion energy	161.568460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3091	10.33
2	A'	3210	3070	8.14
3	A'	3070	2937	2.53
4	A'	1685	1612	53.93
5	A'	1586	1517	14.71
6	A'	1415	1353	23.12
7	A'	1334	1276	29.55
8	A'	1316	1259	8.36
9	A'	1273	1218	4.57
10	A'	1057	1011	56.05
11	A'	1024	979	18.72
12	A'	951	910	3.43
13	A'	892	853	1.97
14	A'	887	849	12.23
15	A"	3107	2972	0.55
16	A"	1175	1124	0.34
17	A"	1019	975	15.52
18	A"	978	936	0.03
19	A"	769	735	4.73
20	A"	571	546	23.06
21	A"	378	361	5.93

Atom	x (Å)	y (Å)	z (Å)
N1	-1.191	0.350	0.000
C2	0.000	1.134	0.000
N3	1.105	0.506	0.000
C4	0.734	-0.896	0.000
C5	-0.763	-0.853	0.000
H6	-0.080	2.213	0.000
H7	1.138	-1.403	0.880
H8	1.138	-1.403	-0.880
H9	-1.425	-1.709	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4256	2.3011	2.2925	1.2763	2.1692	3.0441	3.0441	2.0723
C2	1.4256		1.2710	2.1580	2.1276	1.0820	2.9157	2.9157	3.1803
N3	2.3011	1.2710		1.4498	2.3095	2.0778	2.1017	2.1017	3.3631
C4	2.2925	2.1580	1.4498		1.4972	3.2132	1.0926	1.0926	2.3076
C5	1.2763	2.1276	2.3095	1.4972		3.1405	2.1651	2.1651	1.0832
H6	2.1692	1.0820	2.0778	3.2132	3.1405		3.9150	3.9150	4.1465
H7	3.0441	2.9157	2.1017	1.0926	2.1651	3.9150		1.7590	2.7272
H8	3.0441	2.9157	2.1017	1.0926	2.1651	3.9150	1.7590		2.7272
H9	2.0723	3.1803	3.3631	2.3076	1.0832	4.1465	2.7272	2.7272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.037	N1	C2	H6	119.143
N1	C5	C4	111.250	N1	C5	H9	122.669
C2	N1	C5	103.761	C2	N3	C4	104.769
N3	C2	H6	123.821	N3	C4	C5	103.183
N3	C4	H7	110.734	N3	C4	H8	110.734
C4	C5	H9	126.081	C5	C4	H7	112.506
C5	C4	H8	112.506	H7	C4	H8	107.220

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.414
2	C	-0.201
3	N	-0.519
4	C	0.008
5	C	-0.363
6	H	0.481
7	H	0.262
8	H	0.262
9	H	0.484

	x	y	z	Total
	0.012	-2.131	0.000	2.131
CHELPG
AIM
ESP

	x	y	z
x	7.525	-0.295	0.000
y	-0.295	8.089	0.000
z	0.000	0.000	4.972

<r²>	80.927
(<r²>)^1/2	8.996

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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