CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-342.446265
Energy at 298.15K
HF Energy	-342.446265
Nuclear repulsion energy	244.519110

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3057	2967	65.14
2	A₁	1900	1844	642.75
3	A₁	1531	1486	0.79
4	A₁	1385	1344	0.00
5	A₁	1186	1151	231.09
6	A₁	950	922	11.13
7	A₁	816	792	41.09
8	A₁	718	696	0.74
9	A₂	3085	2993	0.00
10	A₂	1244	1207	0.00
11	A₂	1162	1128	0.00
12	A₂	168i	163i	0.00
13	B₁	3107	3015	40.65
14	B₁	1257	1220	2.12
15	B₁	857	832	0.48
16	B₁	752	730	21.36
17	B₁	143	139	1.57
18	B₂	3050	2960	22.17
19	B₂	1522	1477	4.32
20	B₂	1389	1348	12.39
21	B₂	1174	1140	1.16
22	B₂	1018	988	296.93
23	B₂	742	720	4.52
24	B₂	497	482	0.20

Unscaled Zero Point Vibrational Energy (zpe) 16187.0 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 15707.9 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.26076	0.12719	0.08837

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.871
O2	0.000	0.000	2.059
O3	0.000	1.135	0.057
O4	0.000	-1.135	0.057
C5	0.000	0.776	-1.293
C6	0.000	-0.776	-1.293
H7	-0.893	1.194	-1.777
H8	0.893	1.194	-1.777
H9	0.893	-1.194	-1.777
H10	-0.893	-1.194	-1.777

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1879	1.3970	1.3970	2.2992	2.2992	3.0389	3.0389	3.0389	3.0389
O2	1.1879		2.3015	2.3015	3.4408	3.4408	4.1154	4.1154	4.1154	4.1154
O3	1.3970	2.3015		2.2705	1.3970	2.3402	2.0407	2.0407	3.0959	3.0959
O4	1.3970	2.3015	2.2705		2.3402	1.3970	3.0959	3.0959	2.0407	2.0407
C5	2.2992	3.4408	1.3970	2.3402		1.5525	1.0983	1.0983	2.2164	2.2164
C6	2.2992	3.4408	2.3402	1.3970	1.5525		2.2164	2.2164	1.0983	1.0983
H7	3.0389	4.1154	2.0407	3.0959	1.0983	2.2164		1.7868	2.9817	2.3871
H8	3.0389	4.1154	2.0407	3.0959	1.0983	2.2164	1.7868		2.3871	2.9817
H9	3.0389	4.1154	3.0959	2.0407	2.2164	1.0983	2.9817	2.3871		1.7868
H10	3.0389	4.1154	3.0959	2.0407	2.2164	1.0983	2.3871	2.9817	1.7868

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	110.757	C1	O4	C6	110.757
O2	C1	O3	125.647	O2	C1	O4	125.647
O3	C1	O4	108.706	O3	C5	C6	104.890
O3	C5	H7	109.151	O3	C5	H8	109.151
O4	C6	C5	104.890	O4	C6	H9	109.151
O4	C6	H10	109.151	C5	C6	H9	112.329
C5	C6	H10	112.329	C6	C5	H7	112.329
C6	C5	H8	112.329	H7	C5	H8	108.861
H9	C6	H10	108.861

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.773
2	O	-0.425
3	O	-0.504
4	O	-0.504
5	C	1.200
6	C	1.200
7	H	-0.435
8	H	-0.435
9	H	-0.435
10	H	-0.435

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-4.948	4.948
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.548	0.000	0.000
y	0.000	-36.685	0.000
z	0.000	0.000	-36.787

Traceless
	x	y	z
x	4.188	0.000	0.000
y	0.000	-2.017	0.000
z	0.000	0.000	-2.171

Polar
3z²-r²	-4.342
x²-y²	4.137
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.213	0.000	0.000
y	0.000	6.553	0.000
z	0.000	0.000	8.654

<r²> (average value of r²) Å²

<r²>	130.030
(<r²>)^1/2	11.403

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-342.446756
Energy at 298.15K	-342.453073
HF Energy	-342.446756
Nuclear repulsion energy	244.955204

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3109	3017	18.11
2	A	3037	2948	38.54
3	A	1902	1846	630.56
4	A	1523	1478	1.01
5	A	1387	1346	1.58
6	A	1244	1207	16.35
7	A	1189	1154	143.25
8	A	1144	1110	69.02
9	A	950	922	5.63
10	A	812	788	43.71
11	A	715	694	0.96
12	A	110	106	0.33
13	B	3121	3029	25.80
14	B	3041	2951	41.71
15	B	1515	1470	5.40
16	B	1382	1341	10.77
17	B	1257	1220	4.62
18	B	1158	1124	2.56
19	B	1015	985	272.41
20	B	884	858	15.81
21	B	758	736	21.50
22	B	695	674	1.98
23	B	497	482	0.32
24	B	151	146	1.40

Unscaled Zero Point Vibrational Energy (zpe) 16298.6 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 15816.1 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.26196	0.12752	0.08932

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.868
O2	0.000	0.000	2.055
O3	0.000	1.135	0.049
O4	0.000	-1.135	0.049
C5	0.174	0.751	-1.285
C6	-0.174	-0.751	-1.285
H7	-0.492	1.344	-1.922
H8	1.218	0.932	-1.584
H9	0.492	-1.344	-1.922
H10	-1.218	-0.932	-1.584

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1876	1.3996	1.3996	2.2868	2.2868	3.1355	2.8923	3.1355	2.8923
O2	1.1876		2.3051	2.3051	3.4284	3.4284	4.2271	3.9497	4.2271	3.9497
O3	1.3996	2.3051		2.2704	1.3996	2.3168	2.0423	2.0477	3.2054	2.9028
O4	1.3996	2.3051	2.2704		2.3168	1.3996	3.2054	2.9028	2.0423	2.0477
C5	2.2868	3.4284	1.3996	2.3168		1.5413	1.0962	1.1008	2.2124	2.2048
C6	2.2868	3.4284	2.3168	1.3996	1.5413		2.2124	2.2048	1.0962	1.1008
H7	3.1355	4.2271	2.0423	3.2054	1.0962	2.2124		1.7910	2.8628	2.4133
H8	2.8923	3.9497	2.0477	2.9028	1.1008	2.2048	1.7910		2.4133	3.0679
H9	3.1355	4.2271	3.2054	2.0423	2.2124	1.0962	2.8628	2.4133		1.7910
H10	2.8923	3.9497	2.9028	2.0477	2.2048	1.1008	2.4133	3.0679	1.7910

picture of Ethylene carbonate state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	109.561	C1	O4	C6	109.561
O2	C1	O3	125.797	O2	C1	O4	125.797
O3	C1	O4	108.406	O3	C5	C6	103.851
O3	C5	H7	109.224	O3	C5	H8	109.381
O4	C6	C5	103.851	O4	C6	H9	109.224
O4	C6	H10	109.381	C5	C6	H9	112.945
C5	C6	H10	112.043	C6	C5	H7	112.945
C6	C5	H8	112.043	H7	C5	H8	109.219
H9	C6	H10	109.219

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.780
2	O	-0.433
3	O	-0.513
4	O	-0.513
5	C	1.208
6	C	1.208
7	H	-0.406
8	H	-0.463
9	H	-0.406
10	H	-0.463

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-4.914	4.914
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.634	0.227	0.000
y	0.227	-36.705	0.000
z	0.000	0.000	-36.607

Traceless
	x	y	z
x	4.022	0.227	0.000
y	0.227	-2.084	0.000
z	0.000	0.000	-1.938

Polar
3z²-r²	-3.875
x²-y²	4.071
xy	0.227
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.319	0.157	0.000
y	0.157	6.497	0.000
z	0.000	0.000	8.622

<r²> (average value of r²) Å²

<r²>	129.190
(<r²>)^1/2	11.366

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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