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	hartrees
Energy at 0K	-225.544946
Energy at 298.15K	-225.551097
HF Energy	-224.805574
Nuclear repulsion energy	167.940962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3352	3089	10.36
2	A₁	3193	2943	0.27
3	A₁	1812	1670	28.65
4	A₁	1504	1386	2.95
5	A₁	1468	1353	23.91
6	A₁	1296	1195	2.03
7	A₁	1083	998	0.98
8	A₁	984	907	12.20
9	A₂	1221	1125	0.00
10	A₂	992	914	0.00
11	A₂	570	526	0.00
12	B₁	3238	2985	0.18
13	B₁	1078	993	24.23
14	B₁	882	813	4.44
15	B₁	382	352	37.01
16	B₂	3337	3076	2.84
17	B₂	1881	1734	0.03
18	B₂	1483	1367	37.21
19	B₂	1320	1217	2.56
20	B₂	1133	1045	42.35
21	B₂	971	895	60.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.193
N2	0.000	0.997	0.276
N3	0.000	-0.997	0.276
C4	0.000	0.724	-0.934
C5	0.000	-0.724	-0.934
H6	-0.887	0.000	1.813
H7	0.887	0.000	1.813
H8	0.000	1.455	-1.718
H9	0.000	-1.455	-1.718

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3542	1.3542	2.2466	2.2466	1.0826	1.0826	3.2544	3.2544
N2	1.3542		1.9931	1.2400	2.1034	2.0355	2.0355	2.0460	3.1601
N3	1.3542	1.9931		2.1034	1.2400	2.0355	2.0355	3.1601	2.0460
C4	2.2466	1.2400	2.1034		1.4483	2.9761	2.9761	1.0721	2.3160
C5	2.2466	2.1034	1.2400	1.4483		2.9761	2.9761	2.3160	1.0721
H6	1.0826	2.0355	2.0355	2.9761	2.9761		1.7747	3.9209	3.9209
H7	1.0826	2.0355	2.0355	2.9761	2.9761	1.7747		3.9209	3.9209
H8	3.2544	2.0460	3.1601	1.0721	2.3160	3.9209	3.9209		2.9102
H9	3.2544	3.1601	2.0460	2.3160	1.0721	3.9209	3.9209	2.9102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.928	C1	N3	C5	119.928
N2	C1	N3	94.763	N2	C1	H6	112.823
N2	C1	H7	112.823	N2	C4	C5	102.690
N2	C4	H8	124.325	N3	C1	H6	112.823
N3	C1	H7	112.823	N3	C5	C4	102.690
N3	C5	H9	124.325	C4	C5	H9	132.985
C5	C4	H8	132.985	H6	C1	H7	110.101

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)

using model chemistry: CISD/6-311+G(3df,2p)

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 (2H-Imidazole)

using model chemistry: CISD/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)