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	hartrees
Energy at 0K	-225.674126
Energy at 298.15K	-225.680085
HF Energy	-224.818668
Nuclear repulsion energy	160.551311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3094	10.21
2	A'	3245	3074	6.44
3	A'	3097	2935	2.37
4	A'	1684	1595	40.39
5	A'	1598	1514	12.11
6	A'	1451	1374	11.44
7	A'	1348	1277	25.04
8	A'	1332	1262	8.39
9	A'	1293	1225	4.19
10	A'	1050	995	55.80
11	A'	1021	967	10.89
12	A'	959	908	2.43
13	A'	889	843	4.04
14	A'	882	835	13.49
15	A"	3141	2976	1.48
16	A"	1188	1126	0.43
17	A"	1029	975	11.00
18	A"	984	932	0.80
19	A"	775	734	3.75
20	A"	565	535	22.65
21	A"	373	353	5.15

Atom	x (Å)	y (Å)	z (Å)
N1	-1.205	0.355	0.000
C2	0.000	1.134	0.000
N3	1.118	0.508	0.000
C4	0.737	-0.902	0.000
C5	-0.765	-0.854	0.000
H6	-0.077	2.214	0.000
H7	1.143	-1.408	0.882
H8	1.143	-1.408	-0.882
H9	-1.430	-1.711	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4349	2.3272	2.3130	1.2863	2.1744	3.0651	3.0651	2.0777
C2	1.4349		1.2809	2.1654	2.1310	1.0825	2.9236	2.9236	3.1843
N3	2.3272	1.2809		1.4603	2.3244	2.0826	2.1098	2.1098	3.3784
C4	2.3130	2.1654	1.4603		1.5036	3.2205	1.0949	1.0949	2.3134
C5	1.2863	2.1310	2.3244	1.5036		3.1447	2.1739	2.1739	1.0839
H6	2.1744	1.0825	2.0826	3.2205	3.1447		3.9225	3.9225	4.1514
H7	3.0651	2.9236	2.1098	1.0949	2.1739	3.9225		1.7642	2.7363
H8	3.0651	2.9236	2.1098	1.0949	2.1739	3.9225	1.7642		2.7363
H9	2.0777	3.1843	3.3784	2.3134	1.0839	4.1514	2.7363	2.7363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.831	N1	C2	H6	118.817
N1	C5	C4	111.764	N1	C5	H9	122.237
C2	N1	C5	102.951	C2	N3	C4	104.169
N3	C2	H6	123.352	N3	C4	C5	103.285
N3	C4	H7	110.503	N3	C4	H8	110.503
C4	C5	H9	125.999	C5	C4	H7	112.612
C5	C4	H8	112.612	H7	C4	H8	107.346

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

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

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