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 B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-342.328322
Energy at 298.15K
HF Energy	-342.328322
Nuclear repulsion energy	246.345216

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	2958	64.39
2	A₁	1941	1859	665.13
3	A₁	1535	1470	0.84
4	A₁	1395	1336	0.07
5	A₁	1235	1183	239.63
6	A₁	972	931	9.93
7	A₁	849	813	38.45
8	A₁	725	695	0.69
9	A₂	3120	2988	0.00
10	A₂	1251	1198	0.00
11	A₂	1164	1115	0.00
12	A₂	177i	170i	0.00
13	B₁	3142	3010	37.90
14	B₁	1267	1213	2.24
15	B₁	861	824	0.47
16	B₁	768	735	22.06
17	B₁	140	134	1.46
18	B₂	3080	2951	21.81
19	B₂	1524	1460	5.93
20	B₂	1396	1338	16.94
21	B₂	1217	1166	4.90
22	B₂	1060	1016	296.07
23	B₂	752	721	1.36
24	B₂	504	483	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16403.5 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 15712.9 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 B1B95/aug-cc-pVDZ

A	B	C
0.26490	0.12909	0.08974

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.862
O2	0.000	0.000	2.046
O3	0.000	1.126	0.056
O4	0.000	-1.126	0.056
C5	0.000	0.770	-1.282
C6	0.000	-0.770	-1.282
H7	-0.890	1.186	-1.766
H8	0.890	1.186	-1.766
H9	0.890	-1.186	-1.766
H10	-0.890	-1.186	-1.766

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1833	1.3845	1.3845	2.2780	2.2780	3.0179	3.0179	3.0179	3.0179
O2	1.1833		2.2857	2.2857	3.4152	3.4152	4.0901	4.0901	4.0901	4.0901
O3	1.3845	2.2857		2.2515	1.3845	2.3205	2.0294	2.0294	3.0753	3.0753
O4	1.3845	2.2857	2.2515		2.3205	1.3845	3.0753	3.0753	2.0294	2.0294
C5	2.2780	3.4152	1.3845	2.3205		1.5404	1.0954	1.0954	2.2028	2.2028
C6	2.2780	3.4152	2.3205	1.3845	1.5404		2.2028	2.2028	1.0954	1.0954
H7	3.0179	4.0901	2.0294	3.0753	1.0954	2.2028		1.7802	2.9652	2.3713
H8	3.0179	4.0901	2.0294	3.0753	1.0954	2.2028	1.7802		2.3713	2.9652
H9	3.0179	4.0901	3.0753	2.0294	2.2028	1.0954	2.9652	2.3713		1.7802
H10	3.0179	4.0901	3.0753	2.0294	2.2028	1.0954	2.3713	2.9652	1.7802

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	110.714	C1	O4	C6	110.714
O2	C1	O3	125.597	O2	C1	O4	125.597
O3	C1	O4	108.806	O3	C5	C6	104.882
O3	C5	H7	109.285	O3	C5	H8	109.285
O4	C6	C5	104.882	O4	C6	H9	109.285
O4	C6	H10	109.285	C5	C6	H9	112.289
C5	C6	H10	112.289	C6	C5	H7	112.289
C6	C5	H8	112.289	H7	C5	H8	108.701
H9	C6	H10	108.701

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.845
2	O	-0.455
3	O	-0.528
4	O	-0.528
5	C	1.018
6	C	1.018
7	H	-0.343
8	H	-0.343
9	H	-0.343
10	H	-0.343

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	-4.900	4.900
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.201	0.000	0.000
y	0.000	-36.158	0.000
z	0.000	0.000	-36.419

Traceless
	x	y	z
x	4.087	0.000	0.000
y	0.000	-1.847	0.000
z	0.000	0.000	-2.240

Polar
3z²-r²	-4.480
x²-y²	3.956
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	5.109	0.000	0.000
y	0.000	6.377	0.000
z	0.000	0.000	8.434

<r²> (average value of r²) Å²

<r²>	128.180
(<r²>)^1/2	11.322

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-342.329034
Energy at 298.15K	-342.335426
HF Energy	-342.329034
Nuclear repulsion energy	246.889047

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3017	17.78
2	A	3066	2937	36.38
3	A	1944	1862	649.56
4	A	1523	1459	1.14
5	A	1399	1340	3.87
6	A	1254	1202	28.81
7	A	1228	1177	181.94
8	A	1150	1101	22.96
9	A	974	933	4.02
10	A	844	808	41.41
11	A	722	692	0.92
12	A	129	124	0.38
13	B	3160	3026	22.28
14	B	3070	2941	42.49
15	B	1514	1450	7.34
16	B	1389	1330	14.53
17	B	1269	1216	5.76
18	B	1192	1142	4.19
19	B	1053	1008	277.85
20	B	899	861	7.13
21	B	775	743	22.41
22	B	689	660	0.65
23	B	506	484	0.07
24	B	147	141	1.26

Unscaled Zero Point Vibrational Energy (zpe) 16521.8 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 15826.2 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 B1B95/aug-cc-pVDZ

A	B	C
0.26638	0.12951	0.09094

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.858
O2	0.000	0.000	2.041
O3	0.000	1.126	0.047
O4	0.000	-1.126	0.047
C5	0.192	0.739	-1.272
C6	-0.192	-0.739	-1.272
H7	-0.443	1.345	-1.924
H8	1.243	0.891	-1.550
H9	0.443	-1.345	-1.924
H10	-1.243	-0.891	-1.550

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1830	1.3877	1.3877	2.2627	2.2627	3.1217	2.8527	3.1217	2.8527
O2	1.1830		2.2901	2.2901	3.3998	3.3998	4.2103	3.9032	4.2103	3.9032
O3	1.3877	2.2901		2.2516	1.3877	2.2919	2.0318	2.0373	3.1913	2.8568
O4	1.3877	2.2901	2.2516		2.2919	1.3877	3.1913	2.8568	2.0318	2.0373
C5	2.2627	3.3998	1.3877	2.2919		1.5267	1.0931	1.0981	2.1978	2.1889
C6	2.2627	3.3998	2.2919	1.3877	1.5267		2.1978	2.1889	1.0931	1.0981
H7	3.1217	4.2103	2.0318	3.1913	1.0931	2.1978		1.7856	2.8317	2.4037
H8	2.8527	3.9032	2.0373	2.8568	1.0981	2.1889	1.7856		2.4037	3.0584
H9	3.1217	4.2103	3.1913	2.0318	2.1978	1.0931	2.8317	2.4037		1.7856
H10	2.8527	3.9032	2.8568	2.0373	2.1889	1.0981	2.4037	3.0584	1.7856

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	109.233	C1	O4	C6	109.233
O2	C1	O3	125.777	O2	C1	O4	125.777
O3	C1	O4	108.446	O3	C5	C6	103.602
O3	C5	H7	109.403	O3	C5	H8	109.542
O4	C6	C5	103.602	O4	C6	H9	109.403
O4	C6	H10	109.542	C5	C6	H9	113.005
C5	C6	H10	111.973	C6	C5	H7	113.005
C6	C5	H8	111.973	H7	C5	H8	109.148
H9	C6	H10	109.148

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.854
2	O	-0.467
3	O	-0.536
4	O	-0.536
5	C	1.030
6	C	1.030
7	H	-0.314
8	H	-0.373
9	H	-0.314
10	H	-0.373

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	-4.859	4.859
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.298	0.251	0.000
y	0.251	-36.185	0.000
z	0.000	0.000	-36.201

Traceless
	x	y	z
x	3.895	0.251	0.000
y	0.251	-1.935	0.000
z	0.000	0.000	-1.959

Polar
3z²-r²	-3.919
x²-y²	3.887
xy	0.251
xz	0.000
yz	0.000

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

	x	y	z
x	5.231	0.166	0.000
y	0.166	6.308	0.000
z	0.000	0.000	8.396

<r²> (average value of r²) Å²

<r²>	127.156
(<r²>)^1/2	11.276

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	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: B1B95/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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