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	hartrees
Energy at 0K	-225.807323
Energy at 298.15K	-225.802510
HF Energy	-224.797819
Nuclear repulsion energy	162.324284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3227	20.89
2	A'	3396	3200	14.93
3	A'	3227	3040	8.52
4	A'	1877	1768	76.90
5	A'	1775	1673	34.10
6	A'	1581	1490	6.72
7	A'	1466	1381	35.37
8	A'	1450	1366	18.64
9	A'	1406	1325	4.23
10	A'	1135	1069	81.81
11	A'	1098	1034	16.91
12	A'	1012	954	1.60
13	A'	961	905	2.63
14	A'	945	890	14.54
15	A"	3264	3075	9.61
16	A"	1293	1218	0.26
17	A"	1138	1072	12.16
18	A"	1090	1027	1.24
19	A"	851	801	1.91
20	A"	611	576	34.84
21	A"	404	380	5.12

Atom	x (Å)	y (Å)	z (Å)
N1	-1.204	0.365	0.000
C2	0.000	1.136	0.000
N3	1.125	0.499	0.000
C4	0.729	-0.904	0.000
C5	-0.765	-0.856	0.000
H6	-0.068	2.219	0.000
H7	1.139	-1.409	0.883
H8	1.139	-1.409	-0.883
H9	-1.437	-1.709	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4299	2.3327	2.3120	1.2975	2.1748	3.0688	3.0688	2.0873
C2	1.4299		1.2927	2.1668	2.1342	1.0851	2.9253	2.9253	3.1881
N3	2.3327	1.2927		1.4586	2.3258	2.0929	2.1032	2.1032	3.3829
C4	2.3120	2.1668	1.4586		1.4944	3.2235	1.0971	1.0971	2.3107
C5	1.2975	2.1342	2.3258	1.4944		3.1535	2.1706	2.1706	1.0863
H6	2.1748	1.0851	2.0929	3.2235	3.1535		3.9246	3.9246	4.1605
H7	3.0688	2.9253	2.1032	1.0971	2.1706	3.9246		1.7665	2.7401
H8	3.0688	2.9253	2.1032	1.0971	2.1706	3.9246	1.7665		2.7401
H9	2.0873	3.1881	3.3829	2.3107	1.0863	4.1605	2.7401	2.7401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.345	N1	C2	H6	118.950
N1	C5	C4	111.447	N1	C5	H9	122.602
C2	N1	C5	103.679	C2	N3	C4	104.967
N3	C2	H6	123.705	N3	C4	C5	102.562
N3	C4	H7	110.929	N3	C4	H8	110.929
C4	C5	H9	125.950	C5	C4	H7	112.447
C5	C4	H8	112.447	H7	C4	H8	107.548

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

using model chemistry: G2

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

using model chemistry: G2

States and conformations

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