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 B2PLYP/6-311G*

	hartrees
Energy at 0K	-342.178045
Energy at 298.15K
HF Energy	-341.854156
Nuclear repulsion energy	245.410976

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 B2PLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3091	3091	63.65
2	A₁	1931	1931	592.43
3	A₁	1583	1583	1.84
4	A₁	1420	1420	0.94
5	A₁	1205	1205	240.85
6	A₁	960	960	11.25
7	A₁	824	824	38.04
8	A₁	724	724	0.58
9	A₂	3119	3119	0.00
10	A₂	1274	1274	0.00
11	A₂	1189	1189	0.00
12	A₂	184i	184i	0.00
13	B₁	3142	3142	56.83
14	B₁	1291	1291	1.51
15	B₁	872	872	0.77
16	B₁	759	759	22.70
17	B₁	137	137	2.12
18	B₂	3083	3083	31.35
19	B₂	1570	1570	3.12
20	B₂	1429	1429	12.06
21	B₂	1195	1195	1.38
22	B₂	1031	1031	327.03
23	B₂	752	752	4.27
24	B₂	509	509	0.12

Unscaled Zero Point Vibrational Energy (zpe) 16452.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16452.3 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 B2PLYP/6-311G*

A	B	C
0.26213	0.12826	0.08901

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.868
O2	0.000	0.000	2.050
O3	0.000	1.132	0.058
O4	0.000	-1.132	0.058
C5	0.000	0.775	-1.288
C6	0.000	-0.775	-1.288
H7	-0.887	1.189	-1.770
H8	0.887	1.189	-1.770
H9	0.887	-1.189	-1.770
H10	-0.887	-1.189	-1.770

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1823	1.3924	1.3924	2.2910	2.2910	3.0260	3.0260	3.0260	3.0260
O2	1.1823		2.2918	2.2918	3.4270	3.4270	4.0977	4.0977	4.0977	4.0977
O3	1.3924	2.2918		2.2649	1.3924	2.3344	2.0321	2.0321	3.0845	3.0845
O4	1.3924	2.2918	2.2649		2.3344	1.3924	3.0845	3.0845	2.0321	2.0321
C5	2.2910	3.4270	1.3924	2.3344		1.5500	1.0910	1.0910	2.2080	2.2080
C6	2.2910	3.4270	2.3344	1.3924	1.5500		2.2080	2.2080	1.0910	1.0910
H7	3.0260	4.0977	2.0321	3.0845	1.0910	2.2080		1.7744	2.9667	2.3775
H8	3.0260	4.0977	2.0321	3.0845	1.0910	2.2080	1.7744		2.3775	2.9667
H9	3.0260	4.0977	3.0845	2.0321	2.2080	1.0910	2.9667	2.3775		1.7744
H10	3.0260	4.0977	3.0845	2.0321	2.2080	1.0910	2.3775	2.9667	1.7744

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	110.705	C1	O4	C6	110.705
O2	C1	O3	125.581	O2	C1	O4	125.581
O3	C1	O4	108.839	O3	C5	C6	104.876
O3	C5	H7	109.224	O3	C5	H8	109.224
O4	C6	C5	104.876	O4	C6	H9	109.224
O4	C6	H10	109.224	C5	C6	H9	112.286
C5	C6	H10	112.286	C6	C5	H7	112.286
C6	C5	H8	112.286	H7	C5	H8	108.825
H9	C6	H10	108.825

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.498
2	O	-0.297
3	O	-0.299
4	O	-0.299
5	C	-0.253
6	C	-0.253
7	H	0.226
8	H	0.226
9	H	0.226
10	H	0.226

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	-4.855	4.855
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.175	0.000	0.000
y	0.000	-36.737	0.000
z	0.000	0.000	-35.697

Traceless
	x	y	z
x	4.043	0.000	0.000
y	0.000	-2.802	0.000
z	0.000	0.000	-1.241

Polar
3z²-r²	-2.483
x²-y²	4.563
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	4.237	0.000	0.000
y	0.000	5.193	0.000
z	0.000	0.000	7.390

<r²> (average value of r²) Å²

<r²>	128.940
(<r²>)^1/2	11.355

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP/6-311G*

	hartrees
Energy at 0K	-342.179052
Energy at 298.15K	-342.185459
HF Energy	-341.854617
Nuclear repulsion energy	246.061181

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 B2PLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3146	21.00
2	A	3067	3067	32.64
3	A	1933	1933	574.66
4	A	1568	1568	2.17
5	A	1425	1425	6.62
6	A	1278	1278	15.79
7	A	1211	1211	113.38
8	A	1165	1165	101.73
9	A	963	963	4.83
10	A	820	820	41.82
11	A	721	721	0.83
12	A	154	154	0.70
13	B	3157	3157	34.84
14	B	3071	3071	57.16
15	B	1560	1560	4.68
16	B	1421	1421	10.28
17	B	1292	1292	4.93
18	B	1173	1173	3.97
19	B	1029	1029	282.94
20	B	907	907	25.80
21	B	770	770	23.94
22	B	685	685	1.91
23	B	509	509	0.24
24	B	149	149	1.94

Unscaled Zero Point Vibrational Energy (zpe) 16587.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16587.2 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 B2PLYP/6-311G*

A	B	C
0.26391	0.12876	0.09040

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.862
O2	0.000	0.000	2.045
O3	0.000	1.132	0.046
O4	0.000	-1.132	0.046
C5	0.207	0.738	-1.277
C6	-0.207	-0.738	-1.277
H7	-0.400	1.357	-1.935
H8	1.263	0.863	-1.535
H9	0.400	-1.357	-1.935
H10	-1.263	-0.863	-1.535

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1821	1.3959	1.3959	2.2728	2.2728	3.1351	2.8442	3.1351	2.8442
O2	1.1821		2.2971	2.2971	3.4090	3.4090	4.2239	3.8930	4.2239	3.8930
O3	1.3959	2.2971		2.2645	1.3959	2.3005	2.0338	2.0416	3.2066	2.8421
O4	1.3959	2.2971	2.2645		2.3005	1.3959	3.2066	2.8421	2.0338	2.0416
C5	2.2728	3.4090	1.3959	2.3005		1.5337	1.0888	1.0940	2.2046	2.1894
C6	2.2728	3.4090	2.3005	1.3959	1.5337		2.2046	2.1894	1.0888	1.0940
H7	3.1351	4.2239	2.0338	3.2066	1.0888	2.2046		1.7807	2.8294	2.4152
H8	2.8442	3.8930	2.0416	2.8421	1.0940	2.1894	1.7807		2.4152	3.0598
H9	3.1351	4.2239	3.2066	2.0338	2.2046	1.0888	2.8294	2.4152		1.7807
H10	2.8442	3.8930	2.8421	2.0416	2.1894	1.0940	2.4152	3.0598	1.7807

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	108.990	C1	O4	C6	108.990
O2	C1	O3	125.795	O2	C1	O4	125.795
O3	C1	O4	108.410	O3	C5	C6	103.388
O3	C5	H7	109.253	O3	C5	H8	109.563
O4	C6	C5	103.388	O4	C6	H9	109.253
O4	C6	H10	109.563	C5	C6	H9	113.334
C5	C6	H10	111.771	C6	C5	H7	113.334
C6	C5	H8	111.771	H7	C5	H8	109.334
H9	C6	H10	109.334

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.500
2	O	-0.293
3	O	-0.301
4	O	-0.301
5	C	-0.254
6	C	-0.254
7	H	0.228
8	H	0.222
9	H	0.228
10	H	0.222

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	-4.787	4.787
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.281	0.194	0.000
y	0.194	-36.737	0.000
z	0.000	0.000	-35.493

Traceless
	x	y	z
x	3.835	0.194	0.000
y	0.194	-2.851	0.000
z	0.000	0.000	-0.984

Polar
3z²-r²	-1.968
x²-y²	4.457
xy	0.194
xz	0.000
yz	0.000

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

	x	y	z
x	4.346	0.156	0.000
y	0.156	5.142	0.000
z	0.000	0.000	7.351

<r²> (average value of r²) Å²

<r²>	127.726
(<r²>)^1/2	11.302

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

using model chemistry: B2PLYP/6-311G*

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: B2PLYP/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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