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	hartrees
Energy at 0K	-225.930019
Energy at 298.15K	-225.936023
HF Energy	-225.679375
Nuclear repulsion energy	166.121473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	3132	12.27
2	A₁	3088	2970	0.21
3	A₁	1683	1618	21.96
4	A₁	1414	1360	1.31
5	A₁	1386	1333	27.90
6	A₁	1260	1212	4.25
7	A₁	1037	997	0.59
8	A₁	929	894	11.25
9	A₂	1141	1098	0.00
10	A₂	906	871	0.00
11	A₂	540	519	0.00
12	B₁	3136	3016	1.09
13	B₁	1004	966	22.46
14	B₁	824	793	6.11
15	B₁	359	346	36.44
16	B₂	3242	3118	3.25
17	B₂	1749	1682	0.26
18	B₂	1386	1333	37.52
19	B₂	1236	1189	2.09
20	B₂	1082	1040	35.49
21	B₂	929	894	64.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.208
N2	0.000	0.997	0.284
N3	0.000	-0.997	0.284
C4	0.000	0.729	-0.952
C5	0.000	-0.729	-0.952
H6	-0.899	0.000	1.839
H7	0.899	0.000	1.839
H8	0.000	1.482	-1.737
H9	0.000	-1.482	-1.737

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3596	1.3596	2.2797	2.2797	1.0985	1.0985	3.2966	3.2966
N2	1.3596		1.9943	1.2645	2.1229	2.0548	2.0548	2.0778	3.1980
N3	1.3596	1.9943		2.1229	1.2645	2.0548	2.0548	3.1980	2.0778
C4	2.2797	1.2645	2.1229		1.4580	3.0218	3.0218	1.0874	2.3459
C5	2.2797	2.1229	1.2645	1.4580		3.0218	3.0218	2.3459	1.0874
H6	1.0985	2.0548	2.0548	3.0218	3.0218		1.7978	3.9740	3.9740
H7	1.0985	2.0548	2.0548	3.0218	3.0218	1.7978		3.9740	3.9740
H8	3.2966	2.0778	3.1980	1.0874	2.3459	3.9740	3.9740		2.9636
H9	3.2966	3.1980	2.0778	2.3459	1.0874	3.9740	3.9740	2.9636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.586	C1	N3	C5	120.586
N2	C1	N3	94.344	N2	C1	H6	113.001
N2	C1	H7	113.001	N2	C4	C5	102.242
N2	C4	H8	123.948	N3	C1	H6	113.001
N3	C1	H7	113.001	N3	C5	C4	102.242
N3	C5	H9	123.948	C4	C5	H9	133.810
C5	C4	H8	133.810	H6	C1	H7	109.828

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

using model chemistry: B2PLYP=FULL/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 (2H-Imidazole)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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