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	hartrees
Energy at 0K	-223.280307
Energy at 298.15K	-223.285967
HF Energy	-223.280307
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3500	5.50
2	A'	3495	3495	17.22
3	A'	3358	3358	11.91
4	A'	1716	1716	11.94
5	A'	1621	1621	4.86
6	A'	1581	1581	7.04
7	A'	1386	1386	5.55
8	A'	1358	1358	21.32
9	A'	1310	1310	0.62
10	A'	1040	1040	23.13
11	A'	1030	1030	1.06
12	A'	1005	1005	5.12
13	A'	891	891	5.46
14	A'	871	871	4.19
15	A"	3463	3463	4.48
16	A"	1218	1218	0.56
17	A"	1028	1028	4.55
18	A"	949	949	0.19
19	A"	795	795	8.96
20	A"	559	559	9.16
21	A"	375	375	8.10

Atom	x (Å)	y (Å)	z (Å)
N1	-1.257	0.353	0.000
C2	0.000	1.165	0.000
N3	1.161	0.537	0.000
C4	0.752	-0.931	0.000
C5	-0.776	-0.879	0.000
H6	-0.084	2.263	0.000
H7	1.165	-1.431	0.898
H8	1.165	-1.431	-0.898
H9	-1.428	-1.765	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4964	2.4253	2.3852	1.3226	2.2409	3.1392	3.1392	2.1250
C2	1.4964		1.3198	2.2272	2.1861	1.1011	2.9833	2.9833	3.2592
N3	2.4253	1.3198		1.5246	2.3999	2.1278	2.1634	2.1634	3.4647
C4	2.3852	2.2272	1.5246		1.5297	3.3019	1.1069	1.1069	2.3344
C5	1.3226	2.1861	2.3999	1.5297		3.2168	2.2085	2.2085	1.0999
H6	2.2409	1.1011	2.1278	3.3019	3.2168		4.0011	4.0011	4.2458
H7	3.1392	2.9833	2.1634	1.1069	2.2085	4.0011		1.7952	2.7638
H8	3.1392	2.9833	2.1634	1.1069	2.2085	4.0011	1.7952		2.7638
H9	2.1250	3.2592	3.4647	2.3344	1.0999	4.2458	2.7638	2.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	118.772	N1	C2	H6	118.449
N1	C5	C4	113.291	N1	C5	H9	122.342
C2	N1	C5	101.521	C2	N3	C4	102.838
N3	C2	H6	122.779	N3	C4	C5	103.578
N3	C4	H7	109.577	N3	C4	H8	109.577
C4	C5	H9	124.366	C5	C4	H7	112.805
C5	C4	H8	112.805	H7	C4	H8	108.377

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

using model chemistry: wB97X-D/STO-3G

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	-0.212
2	C	0.066
3	N	-0.207
4	C	-0.098
5	C	0.019
6	H	0.105
7	H	0.113
8	H	0.113
9	H	0.103

	x	y	z	Total
	0.179	-1.802	0.000	1.811
CHELPG
AIM
ESP

	x	y	z
x	3.480	-0.281	0.000
y	-0.281	4.779	0.000
z	0.000	0.000	1.646

<r²>	84.242
(<r²>)^1/2	9.178

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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