CCCBDB calculation results Page

using model chemistry: wB97X-D/6-31+G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

C2V

¹A₁

yes

¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-342.309218
Energy at 298.15K
HF Energy	-342.309218
Nuclear repulsion energy	246.285958

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	2967	44.45
2	A₁	1940	1848	723.17
3	A₁	1564	1489	0.37
4	A₁	1418	1350	0.05
5	A₁	1162	1106	248.64
6	A₁	994	946	17.86
7	A₁	920	876	0.62
8	A₁	732	697	3.66
9	A₂	3159	3008	0.00
10	A₂	1262	1201	0.00
11	A₂	1174	1118	0.00
12	A₂	107i	102i	0.00
13	B₁	3178	3027	26.71
14	B₁	1266	1205	2.26
15	B₁	877	835	0.44
16	B₁	771	734	26.86
17	B₁	188	179	2.07
18	B₂	3110	2962	19.28
19	B₂	1549	1475	10.63
20	B₂	1442	1373	57.70
21	B₂	1206	1149	271.40
22	B₂	1104	1051	32.33
23	B₂	761	725	0.87
24	B₂	525	500	0.49

Unscaled Zero Point Vibrational Energy (zpe) 16653.6 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 15859.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31+G**

A	B	C
0.26894	0.12811	0.08974

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.860
O2	0.000	0.000	2.044
O3	0.000	1.109	0.072
O4	0.000	-1.109	0.072
C5	0.000	0.775	-1.296
C6	0.000	-0.775	-1.296
H7	-0.889	1.191	-1.779
H8	0.889	1.191	-1.779
H9	0.889	-1.191	-1.779
H10	-0.889	-1.191	-1.779

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1842	1.3606	1.3606	2.2911	2.2911	3.0289	3.0289	3.0289	3.0289
O2	1.1842		2.2630	2.2630	3.4289	3.4289	4.1021	4.1021	4.1021	4.1021
O3	1.3606	2.2630		2.2176	1.4075	2.3279	2.0547	2.0547	3.0828	3.0828
O4	1.3606	2.2630	2.2176		2.3279	1.4075	3.0828	3.0828	2.0547	2.0547
C5	2.2911	3.4289	1.4075	2.3279		1.5502	1.0939	1.0939	2.2111	2.2111
C6	2.2911	3.4289	2.3279	1.4075	1.5502		2.2111	2.2111	1.0939	1.0939
H7	3.0289	4.1021	2.0547	3.0828	1.0939	2.2111		1.7778	2.9721	2.3818
H8	3.0289	4.1021	2.0547	3.0828	1.0939	2.2111	1.7778		2.3818	2.9721
H9	3.0289	4.1021	3.0828	2.0547	2.2111	1.0939	2.9721	2.3818		1.7778
H10	3.0289	4.1021	3.0828	2.0547	2.2111	1.0939	2.3818	2.9721	1.7778

picture of Ethylene carbonate state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	111.706	C1	O4	C6	111.706
O2	C1	O3	125.420	O2	C1	O4	125.420
O3	C1	O4	109.159	O3	C5	C6	103.714
O3	C5	H7	109.821	O3	C5	H8	109.821
O4	C6	C5	103.714	O4	C6	H9	109.821
O4	C6	H10	109.821	C5	C6	H9	112.341
C5	C6	H10	112.341	C6	C5	H7	112.341
C6	C5	H8	112.341	H7	C5	H8	108.703
H9	C6	H10	108.703

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	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 C2H4CO3 (Ethylene carbonate)

using model chemistry: wB97X-D/6-31+G**

States and conformations

Conformer 1 (C2V)

All results from a given calculation for C₂H₄CO₃ (Ethylene carbonate)