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	hartrees
Energy at 0K	-226.190288
Energy at 298.15K	-226.196266
HF Energy	-226.190288
Nuclear repulsion energy	161.551627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3088	11.64
2	A'	3209	3068	9.20
3	A'	3071	2936	2.16
4	A'	1688	1614	50.81
5	A'	1589	1519	13.59
6	A'	1416	1353	22.39
7	A'	1334	1275	29.70
8	A'	1316	1258	7.55
9	A'	1273	1217	5.39
10	A'	1058	1011	56.16
11	A'	1023	978	18.06
12	A'	951	910	3.47
13	A'	893	854	2.14
14	A'	889	850	14.94
15	A"	3108	2971	0.82
16	A"	1174	1122	0.30
17	A"	1019	975	14.85
18	A"	978	935	0.05
19	A"	769	735	4.90
20	A"	572	547	23.26
21	A"	380	364	6.41

Atom	x (Å)	y (Å)	z (Å)
N1	-1.192	0.350	0.000
C2	0.000	1.132	0.000
N3	1.106	0.506	0.000
C4	0.734	-0.895	0.000
C5	-0.763	-0.852	0.000
H6	-0.080	2.211	0.000
H7	1.138	-1.402	0.879
H8	1.138	-1.402	-0.879
H9	-1.425	-1.709	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4259	2.3035	2.2935	1.2762	2.1686	3.0453	3.0453	2.0719
C2	1.4259		1.2711	2.1562	2.1258	1.0821	2.9144	2.9144	3.1787
N3	2.3035	1.2711		1.4498	2.3103	2.0771	2.1016	2.1016	3.3639
C4	2.2935	2.1562	1.4498		1.4976	3.2114	1.0926	1.0926	2.3080
C5	1.2762	2.1258	2.3103	1.4976		3.1387	2.1657	2.1657	1.0833
H6	2.1686	1.0821	2.0771	3.2114	3.1387		3.9137	3.9137	4.1449
H7	3.0453	2.9144	2.1016	1.0926	2.1657	3.9137		1.7586	2.7277
H8	3.0453	2.9144	2.1016	1.0926	2.1657	3.9137	1.7586		2.7277
H9	2.0719	3.1787	3.3639	2.3080	1.0833	4.1449	2.7277	2.7277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.208	N1	C2	H6	119.055
N1	C5	C4	111.305	N1	C5	H9	122.625
C2	N1	C5	103.625	C2	N3	C4	104.645
N3	C2	H6	123.737	N3	C4	C5	103.217
N3	C4	H7	110.727	N3	C4	H8	110.727
C4	C5	H9	126.069	C5	C4	H7	112.523
C5	C4	H8	112.523	H7	C4	H8	107.170

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

using model chemistry: wB97X-D/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	-0.190
2	C	0.039
3	N	-0.218
4	C	-0.019
5	C	-0.063
6	H	0.114
7	H	0.102
8	H	0.102
9	H	0.132

	x	y	z	Total
	0.023	-2.086	0.000	2.086
CHELPG
AIM
ESP

	x	y	z
x	6.758	-0.341	0.000
y	-0.341	7.722	0.000
z	0.000	0.000	4.363

<r²>	80.780
(<r²>)^1/2	8.988

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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