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	hartrees
Energy at 0K	-225.643281
Energy at 298.15K	-225.649212
HF Energy	-224.863388
Nuclear repulsion energy	160.594433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3117	10.70
2	A'	3241	3093	8.29
3	A'	3092	2951	3.57
4	A'	1684	1607	36.57
5	A'	1598	1525	10.52
6	A'	1452	1386	12.51
7	A'	1359	1297	21.40
8	A'	1344	1283	8.41
9	A'	1310	1250	6.18
10	A'	1044	997	59.05
11	A'	1014	968	5.88
12	A'	958	915	2.26
13	A'	893	852	5.86
14	A'	884	844	6.76
15	A"	3136	2993	3.00
16	A"	1174	1121	0.41
17	A"	1026	979	15.76
18	A"	948	905	0.04
19	A"	765	730	5.34
20	A"	556	531	22.06
21	A"	352	336	4.64

Atom	x (Å)	y (Å)	z (Å)
N1	-1.203	0.350	0.000
C2	0.000	1.137	0.000
N3	1.115	0.512	0.000
C4	0.738	-0.902	0.000
C5	-0.764	-0.857	0.000
H6	-0.080	2.215	0.000
H7	1.141	-1.402	0.884
H8	1.141	-1.402	-0.884
H9	-1.426	-1.714	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4378	2.3245	2.3096	1.2841	2.1767	3.0574	3.0574	2.0756
C2	1.4378		1.2788	2.1678	2.1351	1.0807	2.9204	2.9204	3.1873
N3	2.3245	1.2788		1.4628	2.3251	2.0809	2.1079	2.1079	3.3780
C4	2.3096	2.1678	1.4628		1.5027	3.2218	1.0931	1.0931	2.3110
C5	1.2841	2.1351	2.3251	1.5027		3.1466	2.1703	2.1703	1.0826
H6	2.1767	1.0807	2.0809	3.2218	3.1466		3.9182	3.9182	4.1524
H7	3.0574	2.9204	2.1079	1.0931	2.1703	3.9182		1.7684	2.7331
H8	3.0574	2.9204	2.1079	1.0931	2.1703	3.9182	1.7684		2.7331
H9	2.0756	3.1873	3.3780	2.3110	1.0826	4.1524	2.7331	2.7331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.548	N1	C2	H6	118.922
N1	C5	C4	111.703	N1	C5	H9	122.338
C2	N1	C5	103.188	C2	N3	C4	104.304
N3	C2	H6	123.531	N3	C4	C5	103.257
N3	C4	H7	110.283	N3	C4	H8	110.283
C4	C5	H9	125.959	C5	C4	H7	112.501
C5	C4	H8	112.501	H7	C4	H8	107.979

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

using model chemistry: CCSD/TZVP

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: CCSD/TZVP

States and conformations

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