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	hartrees
Energy at 0K	-225.599605
Energy at 298.15K	-225.605639
HF Energy	-224.748016
Nuclear repulsion energy	166.687589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3283	3111	9.36
2	A₁	3121	2957	0.58
3	A₁	1754	1662	26.65
4	A₁	1458	1381	4.67
5	A₁	1416	1342	11.38
6	A₁	1269	1202	3.26
7	A₁	1048	993	1.76
8	A₁	944	894	14.92
9	A₂	1179	1117	0.00
10	A₂	933	884	0.00
11	A₂	546	517	0.00
12	B₁	3169	3002	0.00
13	B₁	1041	986	19.18
14	B₁	840	795	4.11
15	B₁	359	341	35.43
16	B₂	3268	3096	5.15
17	B₂	1809	1714	0.11
18	B₂	1426	1351	30.59
19	B₂	1268	1201	2.89
20	B₂	1099	1041	30.50
21	B₂	944	894	67.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.204
N2	0.000	0.997	0.280
N3	0.000	-0.997	0.280
C4	0.000	0.730	-0.945
C5	0.000	-0.730	-0.945
H6	-0.895	0.000	1.830
H7	0.895	0.000	1.830
H8	0.000	1.475	-1.728
H9	0.000	-1.475	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3597	1.3597	2.2702	2.2702	1.0919	1.0919	3.2824	3.2824
N2	1.3597		1.9943	1.2537	2.1177	2.0490	2.0490	2.0641	3.1846
N3	1.3597	1.9943		2.1177	1.2537	2.0490	2.0490	3.1846	2.0641
C4	2.2702	1.2537	2.1177		1.4606	3.0060	3.0060	1.0803	2.3398
C5	2.2702	2.1177	1.2537	1.4606		3.0060	3.0060	2.3398	1.0803
H6	1.0919	2.0490	2.0490	3.0060	3.0060		1.7897	3.9543	3.9543
H7	1.0919	2.0490	2.0490	3.0060	3.0060	1.7897		3.9543	3.9543
H8	3.2824	2.0641	3.1846	1.0803	2.3398	3.9543	3.9543		2.9491
H9	3.2824	3.1846	2.0641	2.3398	1.0803	3.9543	3.9543	2.9491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.546	C1	N3	C5	120.546
N2	C1	N3	94.332	N2	C1	H6	112.931
N2	C1	H7	112.931	N2	C4	C5	102.288
N2	C4	H8	124.169	N3	C1	H6	112.931
N3	C1	H7	112.931	N3	C5	C4	102.288
N3	C5	H9	124.169	C4	C5	H9	133.543
C5	C4	H8	133.543	H6	C1	H7	110.069

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

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

States and conformations

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