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 BLYP/STO-3G

	hartrees
Energy at 0K	-337.746683
Energy at 298.15K
HF Energy	-337.746683
Nuclear repulsion energy	232.310336

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	2937	10.93
2	A₁	1833	1695	143.95
3	A₁	1614	1493	2.35
4	A₁	1373	1271	1.98
5	A₁	1089	1007	52.83
6	A₁	958	886	7.08
7	A₁	764	707	14.23
8	A₁	641	593	0.09
9	A₂	3268	3024	0.00
10	A₂	1259	1165	0.00
11	A₂	1124	1040	0.00
12	A₂	65i	60i	0.00
13	B₁	3279	3034	8.71
14	B₁	1215	1124	1.71
15	B₁	854	790	0.00
16	B₁	550	509	5.87
17	B₁	124	115	1.47
18	B₂	3173	2936	5.46
19	B₂	1605	1485	0.01
20	B₂	1401	1296	0.55
21	B₂	1105	1023	41.39
22	B₂	1003	928	116.24
23	B₂	714	661	1.24
24	B₂	428	396	0.25

Unscaled Zero Point Vibrational Energy (zpe) 16241.4 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 15026.6 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 BLYP/STO-3G

A	B	C
0.23132	0.11634	0.07985

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.900
O2	0.000	0.000	2.155
O3	0.000	1.231	0.067
O4	0.000	-1.231	0.067
C5	0.000	0.796	-1.355
C6	0.000	-0.796	-1.355
H7	-0.910	1.207	-1.862
H8	0.910	1.207	-1.862
H9	0.910	-1.207	-1.862
H10	-0.910	-1.207	-1.862

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2559	1.4861	1.4861	2.3906	2.3906	3.1483	3.1483	3.1483	3.1483
O2	1.2559		2.4245	2.4245	3.5992	3.5992	4.2926	4.2926	4.2926	4.2926
O3	1.4861	2.4245		2.4616	1.4861	2.4755	2.1329	2.1329	3.2387	3.2387
O4	1.4861	2.4245	2.4616		2.4755	1.4861	3.2387	3.2387	2.1329	2.1329
C5	2.3906	3.5992	1.4861	2.4755		1.5924	1.1197	1.1197	2.2575	2.2575
C6	2.3906	3.5992	2.4755	1.4861	1.5924		2.2575	2.2575	1.1197	1.1197
H7	3.1483	4.2926	2.1329	3.2387	1.1197	2.2575		1.8192	3.0221	2.4133
H8	3.1483	4.2926	2.1329	3.2387	1.1197	2.2575	1.8192		2.4133	3.0221
H9	3.1483	4.2926	3.2387	2.1329	2.2575	1.1197	3.0221	2.4133		1.8192
H10	3.1483	4.2926	3.2387	2.1329	2.2575	1.1197	2.4133	3.0221	1.8192

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	107.085	C1	O4	C6	107.085
O2	C1	O3	124.089	O2	C1	O4	124.089
O3	C1	O4	111.822	O3	C5	C6	107.004
O3	C5	H7	109.059	O3	C5	H8	109.059
O4	C6	C5	107.004	O4	C6	H9	109.059
O4	C6	H10	109.059	C5	C6	H9	111.504
C5	C6	H10	111.504	C6	C5	H7	111.504
C6	C5	H8	111.504	H7	C5	H8	108.652
H9	C6	H10	108.652

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.222
2	O	-0.181
3	O	-0.139
4	O	-0.139
5	C	-0.057
6	C	-0.057
7	H	0.088
8	H	0.088
9	H	0.088
10	H	0.088

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	-3.419	3.419
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.699	0.000	0.000
y	0.000	-32.978	0.000
z	0.000	0.000	-32.055

Traceless
	x	y	z
x	2.817	0.000	0.000
y	0.000	-2.101	0.000
z	0.000	0.000	-0.716

Polar
3z²-r²	-1.432
x²-y²	3.278
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	2.058	0.000	0.000
y	0.000	3.323	0.000
z	0.000	0.000	5.717

<r²> (average value of r²) Å²

<r²>	138.686
(<r²>)^1/2	11.777

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-337.747063
Energy at 298.15K	-337.752564
HF Energy	-337.747063
Nuclear repulsion energy	232.467621

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3032	0.00
2	A	3181	2943	8.21
3	A	1827	1690	144.94
4	A	1610	1489	1.93
5	A	1367	1265	1.50
6	A	1258	1164	0.00
7	A	1116	1033	0.00
8	A	1068	988	45.15
9	A	963	891	12.05
10	A	785	727	10.96
11	A	641	593	0.13
12	A	21	20	0.00
13	B	3288	3042	7.26
14	B	3179	2942	4.72
15	B	1600	1480	0.00
16	B	1398	1294	1.54
17	B	1205	1115	1.59
18	B	1092	1010	87.02
19	B	1015	939	67.14
20	B	852	788	0.01
21	B	713	660	0.48
22	B	549	508	6.03
23	B	434	402	0.50
24	B	139	128	1.49

Unscaled Zero Point Vibrational Energy (zpe) 16288.7 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 15070.3 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 BLYP/STO-3G

A	B	C
0.23311	0.11619	0.08000

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.890
O2	0.000	0.000	2.136
O3	0.000	1.195	0.053
O4	0.000	-1.195	0.053
C5	0.232	0.757	-1.335
C6	-0.232	-0.757	-1.335
H7	-0.354	1.398	-2.034
H8	1.320	0.839	-1.590
H9	0.354	-1.398	-2.034
H10	-1.320	-0.839	-1.590

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2467	1.4588	1.4588	2.3616	2.3616	3.2604	2.9318	3.2604	2.9318
O2	1.2467		2.4019	2.4019	3.5609	3.5609	4.4131	4.0414	4.4131	4.0414
O3	1.4588	2.4019		2.3898	1.4741	2.4063	2.1268	2.1373	3.3474	2.9291
O4	1.4588	2.4019	2.3898		2.4063	1.4741	3.3474	2.9291	2.1268	2.1373
C5	2.3616	3.5609	1.4741	2.4063		1.5831	1.1149	1.1207	2.2686	2.2410
C6	2.3616	3.5609	2.4063	1.4741	1.5831		2.2686	2.2410	1.1149	1.1207
H7	3.2604	4.4131	2.1268	3.3474	1.1149	2.2686		1.8200	2.8841	2.4774
H8	2.9318	4.0414	2.1373	2.9291	1.1207	2.2410	1.8200		2.4774	3.1290
H9	3.2604	4.4131	3.3474	2.1268	2.2686	1.1149	2.8841	2.4774		1.8200
H10	2.9318	4.0414	2.9291	2.1373	2.2410	1.1207	2.4774	3.1290	1.8200

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	107.264	C1	O4	C6	107.264
O2	C1	O3	125.004	O2	C1	O4	125.004
O3	C1	O4	109.991	O3	C5	C6	103.771
O3	C5	H7	109.688	O3	C5	H8	110.168
O4	C6	C5	103.771	O4	C6	H9	109.688
O4	C6	H10	110.168	C5	C6	H9	113.320
C5	C6	H10	110.795	C6	C5	H7	113.320
C6	C5	H8	110.795	H7	C5	H8	108.995
H9	C6	H10	108.995

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.224
2	O	-0.185
3	O	-0.139
4	O	-0.139
5	C	-0.059
6	C	-0.059
7	H	0.089
8	H	0.089
9	H	0.089
10	H	0.089

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	-3.532	3.532
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.671	0.001	0.000
y	0.001	-32.936	0.000
z	0.000	0.000	-32.075

Traceless
	x	y	z
x	2.834	0.001	0.000
y	0.001	-2.063	0.000
z	0.000	0.000	-0.771

Polar
3z²-r²	-1.542
x²-y²	3.265
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	2.055	0.001	0.000
y	0.001	3.301	0.000
z	0.000	0.000	5.723

<r²> (average value of r²) Å²

<r²>	138.504
(<r²>)^1/2	11.769

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

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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