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	hartrees
Energy at 0K	-225.330402
Energy at 298.15K	-225.336517
HF Energy	-224.725600
Nuclear repulsion energy	167.331671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3371	3113	11.01
2	A₁	3200	2956	0.39
3	A₁	1837	1697	25.56
4	A₁	1527	1411	3.83
5	A₁	1480	1367	14.98
6	A₁	1314	1214	3.40
7	A₁	1097	1013	1.50
8	A₁	989	914	13.95
9	A₂	1216	1123	0.00
10	A₂	956	883	0.00
11	A₂	565	522	0.00
12	B₁	3249	3001	0.43
13	B₁	1082	1000	23.20
14	B₁	871	805	5.15
15	B₁	378	349	41.70
16	B₂	3355	3099	7.68
17	B₂	1905	1759	0.06
18	B₂	1497	1383	35.11
19	B₂	1319	1218	1.38
20	B₂	1140	1053	38.06
21	B₂	973	899	69.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.199
N2	0.000	0.997	0.278
N3	0.000	-0.997	0.278
C4	0.000	0.725	-0.940
C5	0.000	-0.725	-0.940
H6	-0.892	0.000	1.823
H7	0.892	0.000	1.823
H8	0.000	1.462	-1.726
H9	0.000	-1.462	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3573	1.3573	2.2581	2.2581	1.0883	1.0883	3.2696	3.2696
N2	1.3573		1.9938	1.2476	2.1087	2.0435	2.0435	2.0567	3.1718
N3	1.3573	1.9938		2.1087	1.2476	2.0435	2.0435	3.1718	2.0567
C4	2.2581	1.2476	2.1087		1.4495	2.9919	2.9919	1.0776	2.3237
C5	2.2581	2.1087	1.2476	1.4495		2.9919	2.9919	2.3237	1.0776
H6	1.0883	2.0435	2.0435	2.9919	2.9919		1.7837	3.9400	3.9400
H7	1.0883	2.0435	2.0435	2.9919	2.9919	1.7837		3.9400	3.9400
H8	3.2696	2.0567	3.1718	1.0776	2.3237	3.9400	3.9400		2.9241
H9	3.2696	3.1718	2.0567	2.3237	1.0776	3.9400	3.9400	2.9241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.138	C1	N3	C5	120.138
N2	C1	N3	94.526	N2	C1	H6	112.890
N2	C1	H7	112.890	N2	C4	C5	102.599
N2	C4	H8	124.228	N3	C1	H6	112.890
N3	C1	H7	112.890	N3	C5	C4	102.599
N3	C5	H9	124.228	C4	C5	H9	133.173
C5	C4	H8	133.173	H6	C1	H7	110.058

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

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

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