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	hartrees
Energy at 0K	-223.981482
Energy at 298.15K	-223.987638
HF Energy	-223.547406
Nuclear repulsion energy	161.812996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3463	78.58
2	A'	3380	3158	1.50
3	A'	3354	3134	1.37
4	A'	3352	3132	2.49
5	A'	1595	1491	21.95
6	A'	1525	1425	9.00
7	A'	1460	1364	18.98
8	A'	1373	1283	11.43
9	A'	1327	1240	3.94
10	A'	1200	1122	1.29
11	A'	1122	1048	4.39
12	A'	1109	1036	36.07
13	A'	1075	1004	19.60
14	A'	993	928	2.33
15	A'	952	889	10.77
16	A"	934	873	0.90
17	A"	900	841	18.73
18	A"	806	753	40.32
19	A"	703	657	10.44
20	A"	674	630	60.80
21	A"	654	611	130.66

Atom	x (Å)	y (Å)
N1	0.000	1.115
C2	-1.107	0.287
C3	1.128	0.293
N4	-0.755	-0.987
C5	0.655	-0.990
H6	-0.001	2.121
H7	-2.112	0.663
H8	2.127	0.686
H9	1.210	-1.908

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3823	1.3960	2.2330	2.2049	1.0054	2.1601	2.1696	3.2562
C2	1.3823		2.2352	1.3214	2.1759	2.1412	1.0734	3.2582	3.1915
C3	1.3960	2.2352		2.2766	1.3682	2.1481	3.2617	1.0731	2.2026
N4	2.2330	1.3214	2.2766		1.4092	3.1972	2.1363	3.3318	2.1699
C5	2.2049	2.1759	1.3682	1.4092		3.1792	3.2232	2.2314	1.0725
H6	1.0054	2.1412	2.1481	3.1972	3.1792		2.5658	2.5658	4.2065
H7	2.1601	1.0734	3.2617	2.1363	3.2232	2.5658		4.2392	4.2008
H8	2.1696	3.2582	1.0731	3.3318	2.2314	2.5658	4.2392		2.7516
H9	3.2562	3.1915	2.2026	2.1699	1.0725	4.2065	4.2008	2.7516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.342	N1	C2	H7	122.703
N1	C3	C5	105.814	N1	C3	H8	122.428
C2	N1	C3	107.125	C2	N1	H6	126.758
C2	N4	C5	105.618	C3	N1	H6	126.117
C3	C5	N4	110.101	C3	C5	H9	128.556
N4	C2	H7	125.955	N4	C5	H9	121.344
C5	C3	H8	131.757

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

using model chemistry: CISD/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 (1H-Imidazole)

using model chemistry: CISD/3-21G*

States and conformations

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