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	hartrees
Energy at 0K	-39.053132
Energy at 298.15K	-39.059073
HF Energy	-39.053132
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3309	15.41
2	A'	3271	3271	16.10
3	A'	3103	3103	4.64
4	A'	1608	1608	33.68
5	A'	1528	1528	10.24
6	A'	1442	1442	35.91
7	A'	1321	1321	25.28
8	A'	1305	1305	10.01
9	A'	1279	1279	7.61
10	A'	1025	1025	51.10
11	A'	1001	1001	20.66
12	A'	952	952	4.64
13	A'	873	873	12.02
14	A'	871	871	5.15
15	A"	3162	3162	6.46
16	A"	1162	1162	0.00
17	A"	1026	1026	22.58
18	A"	983	983	0.52
19	A"	781	781	15.98
20	A"	574	574	25.88
21	A"	387	387	12.08

Atom	x (Å)	y (Å)	z (Å)
N1	-1.219	0.364	0.000
C2	0.000	1.168	0.000
N3	1.135	0.512	0.000
C4	0.747	-0.924	0.000
C5	-0.780	-0.877	0.000
H6	-0.075	2.251	0.000
H7	1.158	-1.427	0.889
H8	1.158	-1.427	-0.889
H9	-1.455	-1.730	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4601	2.3579	2.3501	1.3153	2.2065	3.1058	3.1058	2.1065
C2	1.4601		1.3105	2.2216	2.1884	1.0853	2.9775	2.9775	3.2424
N3	2.3579	1.3105		1.4876	2.3656	2.1180	2.1333	2.1333	3.4252
C4	2.3501	2.2216	1.4876		1.5286	3.2796	1.1012	1.1012	2.3451
C5	1.3153	2.1884	2.3656	1.5286		3.2058	2.2029	2.2029	1.0876
H6	2.2065	1.0853	2.1180	3.2796	3.2058		3.9794	3.9794	4.2127
H7	3.1058	2.9775	2.1333	1.1012	2.2029	3.9794		1.7788	2.7772
H8	3.1058	2.9775	2.1333	1.1012	2.2029	3.9794	1.7788		2.7772
H9	2.1065	3.2424	3.4252	2.3451	1.0876	4.2127	2.7772	2.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.546	N1	C2	H6	119.461
N1	C5	C4	111.240	N1	C5	H9	122.204
C2	N1	C5	103.971	C2	N3	C4	104.936
N3	C2	H6	123.993	N3	C4	C5	103.307
N3	C4	H7	110.095	N3	C4	H8	110.095
C4	C5	H9	126.556	C5	C4	H7	112.782
C5	C4	H8	112.782	H7	C4	H8	107.741

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

using model chemistry: wB97X-D/CEP-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	0.134
2	C	-0.515
3	N	0.124
4	C	-0.289
5	C	-0.391
6	H	0.265
7	H	0.199
8	H	0.199
9	H	0.274

	x	y	z	Total
	0.118	-2.527	0.000	2.530
CHELPG
AIM
ESP

	x	y	z
x	6.259	-0.432	0.000
y	-0.432	7.257	0.000
z	0.000	0.000	3.568

<r²>	69.499
(<r²>)^1/2	8.337

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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