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	hartrees
Energy at 0K	-226.204475
Energy at 298.15K	-226.210385
HF Energy	-226.204475
Nuclear repulsion energy	160.246836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3108	12.89
2	A'	3184	3088	8.78
3	A'	3031	2940	1.67
4	A'	1656	1606	43.00
5	A'	1557	1510	11.13
6	A'	1371	1330	21.14
7	A'	1308	1269	24.98
8	A'	1293	1254	3.81
9	A'	1243	1206	6.93
10	A'	1036	1005	51.35
11	A'	998	968	16.37
12	A'	938	910	3.74
13	A'	883	857	2.00
14	A'	880	854	16.10
15	A"	3065	2973	1.52
16	A"	1144	1110	0.40
17	A"	993	963	10.81
18	A"	955	926	1.29
19	A"	746	723	5.40
20	A"	567	550	18.72
21	A"	368	357	7.43

Atom	x (Å)	y (Å)	z (Å)
N1	-1.202	0.360	0.000
C2	0.000	1.136	0.000
N3	1.121	0.505	0.000
C4	0.733	-0.901	0.000
C5	-0.768	-0.856	0.000
H6	-0.073	2.227	0.000
H7	1.146	-1.420	0.884
H8	1.146	-1.420	-0.884
H9	-1.444	-1.717	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4313	2.3279	2.3099	1.2914	2.1822	3.0765	3.0765	2.0904
C2	1.4313		1.2866	2.1652	2.1353	1.0930	2.9380	2.9380	3.1974
N3	2.3279	1.2866		1.4585	2.3281	2.0952	2.1189	2.1189	3.3932
C4	2.3099	2.1652	1.4585		1.5016	3.2300	1.1056	1.1056	2.3248
C5	1.2914	2.1353	2.3281	1.5016		3.1604	2.1823	2.1823	1.0942
H6	2.1822	1.0930	2.0952	3.2300	3.1604		3.9458	3.9458	4.1750
H7	3.0765	2.9380	2.1189	1.1056	2.1823	3.9458		1.7690	2.7525
H8	3.0765	2.9380	2.1189	1.1056	2.1823	3.9458	1.7690		2.7525
H9	2.0904	3.1974	3.3932	2.3248	1.0942	4.1750	2.7525	2.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.757	N1	C2	H6	119.041
N1	C5	C4	111.375	N1	C5	H9	122.172
C2	N1	C5	103.188	C2	N3	C4	103.966
N3	C2	H6	123.202	N3	C4	C5	103.714
N3	C4	H7	110.706	N3	C4	H8	110.706
C4	C5	H9	126.453	C5	C4	H7	112.773
C5	C4	H8	112.773	H7	C4	H8	106.264

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.180
2	C	0.139
3	N	-0.215
4	C	0.083
5	C	0.026
6	H	0.014
7	H	0.062
8	H	0.062
9	H	0.009

	x	y	z	Total
	0.059	-1.951	0.000	1.952
CHELPG
AIM
ESP

	x	y	z
x	6.193	-0.353	0.000
y	-0.353	7.523	0.000
z	0.000	0.000	3.679

<r²>	81.767
(<r²>)^1/2	9.042

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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