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	hartrees
Energy at 0K	-224.006877
Energy at 298.15K	-224.012703
HF Energy	-223.505030
Nuclear repulsion energy	156.465125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3122	7.31
2	A'	3259	3090	5.33
3	A'	3122	2960	0.01
4	A'	1522	1442	15.77
5	A'	1495	1417	9.08
6	A'	1409	1336	0.77
7	A'	1313	1244	2.94
8	A'	1304	1236	11.46
9	A'	1255	1190	12.81
10	A'	974	923	30.07
11	A'	917	870	5.10
12	A'	889	843	4.87
13	A'	811	769	8.35
14	A'	768	728	14.86
15	A"	3177	3012	0.34
16	A"	1185	1124	0.04
17	A"	1019	966	20.79
18	A"	950	901	0.20
19	A"	777	737	15.30
20	A"	564	535	17.40
21	A"	381	361	10.84

Atom	x (Å)	y (Å)	z (Å)
N1	1.162	0.558	0.000
C2	0.774	-0.891	0.000
N3	-0.505	-1.158	0.000
C4	-1.185	0.212	0.000
C5	0.000	1.177	0.000
H6	1.557	-1.634	0.000
H7	-1.807	0.296	0.896
H8	-1.807	0.296	-0.896
H9	-0.080	2.255	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.5003	2.3922	2.3721	1.3166	2.2268	3.1126	3.1126	2.1034
C2	1.5003		1.3063	2.2482	2.2081	1.0789	2.9789	2.9789	3.2605
N3	2.3922	1.3063		1.5296	2.3885	2.1161	2.1474	2.1474	3.4394
C4	2.3721	2.2482	1.5296		1.5275	3.3052	1.0942	1.0942	2.3224
C5	1.3166	2.2081	2.3885	1.5275		3.2128	2.2010	2.2010	1.0816
H6	2.2268	1.0789	2.1161	3.3052	3.2128		3.9803	3.9803	4.2195
H7	3.1126	2.9789	2.1474	1.0942	2.2010	3.9803		1.7921	2.7614
H8	3.1126	2.9789	2.1474	1.0942	2.2010	3.9803	1.7921		2.7614
H9	2.1034	3.2605	3.4394	2.3224	1.0816	4.2195	2.7614	2.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.764	N1	C2	H6	118.476
N1	C5	C4	112.823	N1	C5	H9	122.280
C2	N1	C5	103.038	C2	N3	C4	104.617
N3	C2	H6	124.760	N3	C4	C5	102.758
N3	C4	H7	108.726	N3	C4	H8	108.726
C4	C5	H9	124.897	C5	C4	H7	113.146
C5	C4	H8	113.146	H7	C4	H8	109.953

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

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

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