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	hartrees
Energy at 0K	-225.621498
Energy at 298.15K	-225.627451
HF Energy	-224.845327
Nuclear repulsion energy	161.950850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3693	3578	64.05
2	A'	3303	3200	1.42
3	A'	3277	3175	0.57
4	A'	3275	3172	3.66
5	A'	1572	1523	9.06
6	A'	1519	1472	24.31
7	A'	1461	1416	19.40
8	A'	1374	1331	6.02
9	A'	1281	1241	0.30
10	A'	1154	1117	7.55
11	A'	1147	1111	1.58
12	A'	1099	1064	12.14
13	A'	1073	1040	38.41
14	A'	937	908	1.62
15	A'	900	871	5.51
16	A"	860	833	1.35
17	A"	833	807	38.05
18	A"	733	710	46.46
19	A"	671	650	3.88
20	A"	633	613	10.99
21	A"	497	482	88.34

Atom	x (Å)	y (Å)
N1	0.000	1.113
C2	-1.096	0.285
C3	1.128	0.302
N4	-0.752	-0.992
C5	0.641	-0.991
H6	-0.013	2.123
H7	-2.114	0.670
H8	2.137	0.707
H9	1.209	-1.920

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3729	1.3894	2.2348	2.1994	1.0103	2.1603	2.1753	3.2646
C2	1.3729		2.2239	1.3230	2.1557	2.1325	1.0887	3.2602	3.1899
C3	1.3894	2.2239		2.2819	1.3815	2.1493	3.2634	1.0873	2.2229
N4	2.2348	1.3230	2.2819		1.3929	3.2011	2.1489	3.3513	2.1692
C5	2.1994	2.1557	1.3815	1.3929		3.1820	3.2174	2.2630	1.0884
H6	1.0103	2.1325	2.1493	3.2011	3.1820		2.5547	2.5746	4.2233
H7	2.1603	1.0887	3.2634	2.1489	3.2174	2.5547		4.2516	4.2131
H8	2.1753	3.2602	1.0873	3.3513	2.2630	2.5746	4.2516		2.7858
H9	3.2646	3.1899	2.2229	2.1692	1.0884	4.2233	4.2131	2.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.974	N1	C2	H7	122.290
N1	C3	C5	105.074	N1	C3	H8	122.403
C2	N1	C3	107.241	C2	N1	H6	126.298
C2	N4	C5	105.043	C3	N1	H6	126.461
C3	C5	N4	110.669	C3	C5	H9	127.918
N4	C2	H7	125.736	N4	C5	H9	121.413
C5	C3	H8	132.524

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: QCISD/aug-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 (1H-Imidazole)

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)