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	hartrees
Energy at 0K	-224.949754
Energy at 298.15K	-224.955581
HF Energy	-224.949754
Nuclear repulsion energy	161.329815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3090	8.60
2	A'	3134	3075	4.30
3	A'	2977	2921	1.15
4	A'	1630	1599	40.22
5	A'	1536	1508	8.85
6	A'	1316	1292	32.49
7	A'	1290	1265	29.05
8	A'	1268	1245	3.42
9	A'	1208	1186	7.73
10	A'	1067	1047	32.10
11	A'	1020	1001	33.80
12	A'	943	926	2.55
13	A'	876	860	7.68
14	A'	870	854	13.71
15	A"	3013	2957	0.56
16	A"	1099	1079	0.15
17	A"	954	936	9.19
18	A"	922	905	1.69
19	A"	713	699	7.16
20	A"	560	550	19.17
21	A"	348	342	12.33

Atom	x (Å)	y (Å)	z (Å)
N1	-1.189	0.371	0.000
C2	0.000	1.127	0.000
N3	1.119	0.488	0.000
C4	0.718	-0.891	0.000
C5	-0.763	-0.849	0.000
H6	-0.058	2.221	0.000
H7	1.132	-1.424	0.880
H8	1.132	-1.424	-0.880
H9	-1.444	-1.709	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4094	2.3117	2.2873	1.2928	2.1686	3.0636	3.0636	2.0956
C2	1.4094		1.2890	2.1420	2.1188	1.0959	2.9262	2.9262	3.1827
N3	2.3117	1.2890		1.4358	2.3092	2.0959	2.1044	2.1044	3.3761
C4	2.2873	2.1420	1.4358		1.4820	3.2077	1.1089	1.1089	2.3121
C5	1.2928	2.1188	2.3092	1.4820		3.1507	2.1672	2.1672	1.0966
H6	2.1686	1.0959	2.0959	3.2077	3.1507		3.9343	3.9343	4.1676
H7	3.0636	2.9262	2.1044	1.1089	2.1672	3.9343		1.7599	2.7375
H8	3.0636	2.9262	2.1044	1.1089	2.1672	3.9343	1.7599		2.7375
H9	2.0956	3.1827	3.3761	2.3121	1.0966	4.1676	2.7375	2.7375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.826	N1	C2	H6	119.381
N1	C5	C4	110.847	N1	C5	H9	122.361
C2	N1	C5	103.194	C2	N3	C4	103.510
N3	C2	H6	122.793	N3	C4	C5	104.622
N3	C4	H7	110.921	N3	C4	H8	110.921
C4	C5	H9	126.792	C5	C4	H7	112.746
C5	C4	H8	112.746	H7	C4	H8	105.034

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

using model chemistry: LSDA/6-31G**

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	-0.334
2	C	0.148
3	N	-0.326
4	C	-0.236
5	C	0.060
6	H	0.147
7	H	0.198
8	H	0.198
9	H	0.145

	x	y	z	Total
	0.160	-2.159	0.000	2.165
CHELPG
AIM
ESP

	x	y	z
x	6.281	-0.319	0.000
y	-0.319	7.481	0.000
z	0.000	0.000	3.539

<r²>	80.737
(<r²>)^1/2	8.985

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

using model chemistry: LSDA/6-31G**

States and conformations

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