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	hartrees
Energy at 0K	-225.562215
Energy at 298.15K	-225.568178
HF Energy	-224.814091
Nuclear repulsion energy	159.952082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3085	11.91
2	A'	3259	3064	7.15
3	A'	3109	2923	2.67
4	A'	1717	1615	29.19
5	A'	1638	1540	8.79
6	A'	1422	1337	14.70
7	A'	1349	1269	20.84
8	A'	1335	1255	7.75
9	A'	1283	1206	4.11
10	A'	1060	997	47.68
11	A'	1027	965	11.48
12	A'	964	906	1.85
13	A'	896	842	7.49
14	A'	888	835	10.25
15	A"	3158	2969	2.43
16	A"	1175	1105	0.48
17	A"	1017	956	16.40
18	A"	973	915	0.66
19	A"	770	724	5.70
20	A"	567	533	18.99
21	A"	368	346	5.80

Atom	x (Å)	y (Å)	z (Å)
N1	-1.209	0.355	0.000
C2	0.000	1.138	0.000
N3	1.122	0.510	0.000
C4	0.739	-0.902	0.000
C5	-0.768	-0.858	0.000
H6	-0.075	2.227	0.000
H7	1.149	-1.413	0.889
H8	1.149	-1.413	-0.889
H9	-1.439	-1.722	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4405	2.3364	2.3184	1.2902	2.1889	3.0778	3.0778	2.0889
C2	1.4405		1.2857	2.1695	2.1382	1.0918	2.9349	2.9349	3.2008
N3	2.3364	1.2857		1.4631	2.3333	2.0930	2.1183	2.1183	3.3968
C4	2.3184	2.1695	1.4631		1.5080	3.2331	1.1037	1.1037	2.3270
C5	1.2902	2.1382	2.3333	1.5080		3.1617	2.1845	2.1845	1.0935
H6	2.1889	1.0918	2.0930	3.2331	3.1617		3.9413	3.9413	4.1774
H7	3.0778	2.9349	2.1183	1.1037	2.1845	3.9413		1.7772	2.7532
H8	3.0778	2.9349	2.1183	1.1037	2.1845	3.9413	1.7772		2.7532
H9	2.0889	3.2008	3.3968	2.3270	1.0935	4.1774	2.7532	2.7532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.856	N1	C2	H6	118.987
N1	C5	C4	111.663	N1	C5	H9	122.190
C2	N1	C5	102.942	C2	N3	C4	104.046
N3	C2	H6	123.157	N3	C4	C5	103.494
N3	C4	H7	110.453	N3	C4	H8	110.453
C4	C5	H9	126.148	C5	C4	H7	112.612
C5	C4	H8	112.612	H7	C4	H8	107.243

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

using model chemistry: MP3=FULL/cc-pVDZ

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: MP3=FULL/cc-pVDZ

States and conformations

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