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	hartrees
Energy at 0K	-225.958261
Energy at 298.15K	-225.964190
HF Energy	-224.888932
Nuclear repulsion energy	161.503032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3129	6.70
2	A'	3248	3108	4.04
3	A'	3099	2966	1.25
4	A'	1618	1549	27.83
5	A'	1534	1468	5.16
6	A'	1407	1346	24.03
7	A'	1331	1274	24.37
8	A'	1313	1256	4.82
9	A'	1263	1209	5.84
10	A'	1059	1013	50.01
11	A'	1019	975	11.60
12	A'	967	926	2.81
13	A'	882	844	12.00
14	A'	880	843	5.45
15	A"	3149	3014	0.03
16	A"	1170	1120	0.53
17	A"	1002	959	15.64
18	A"	963	921	1.51
19	A"	754	722	5.82
20	A"	567	542	18.91
21	A"	360	344	6.20

Atom	x (Å)	y (Å)	z (Å)
N1	-1.192	0.361	0.000
C2	0.000	1.132	0.000
N3	1.115	0.496	0.000
C4	0.723	-0.897	0.000
C5	-0.760	-0.852	0.000
H6	-0.067	2.206	0.000
H7	1.129	-1.401	0.876
H8	1.129	-1.401	-0.876
H9	-1.429	-1.698	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4194	2.3105	2.2914	1.2876	2.1612	3.0423	3.0423	2.0720
C2	1.4194		1.2828	2.1537	2.1243	1.0767	2.9076	2.9076	3.1696
N3	2.3105	1.2828		1.4473	2.3092	2.0782	2.0898	2.0898	3.3590
C4	2.2914	2.1537	1.4473		1.4840	3.2022	1.0889	1.0889	2.2964
C5	1.2876	2.1243	2.3092	1.4840		3.1358	2.1530	2.1530	1.0781
H6	2.1612	1.0767	2.0782	3.2022	3.1358		3.8996	3.8996	4.1345
H7	3.0423	2.9076	2.0898	1.0889	2.1530	3.8996		1.7524	2.7197
H8	3.0423	2.9076	2.0898	1.0889	2.1530	3.8996	1.7524		2.7197
H9	2.0720	3.1696	3.3590	2.2964	1.0781	4.1345	2.7197	2.7197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.436	N1	C2	H6	119.319
N1	C5	C4	111.334	N1	C5	H9	122.045
C2	N1	C5	103.285	C2	N3	C4	103.997
N3	C2	H6	123.245	N3	C4	C5	103.948
N3	C4	H7	110.169	N3	C4	H8	110.169
C4	C5	H9	126.621	C5	C4	H7	112.703
C5	C4	H8	112.703	H7	C4	H8	107.160

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

using model chemistry: MP2=FULL/cc-pVQZ

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: MP2=FULL/cc-pVQZ

States and conformations

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