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 G3B3

	hartrees
Energy at 0K	-342.200005
Energy at 298.15K	-342.194729
HF Energy	-342.397949
Nuclear repulsion energy	245.142863

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3070	2948	56.92
2	A₁	1951	1874	570.82
3	A₁	1576	1514	4.36
4	A₁	1410	1354	1.82
5	A₁	1203	1156	234.06
6	A₁	949	911	8.84
7	A₁	831	798	32.01
8	A₁	722	694	1.03
9	A₂	3093	2970	0.00
10	A₂	1261	1211	0.00
11	A₂	1181	1134	0.00
12	A₂	166i	160i	0.00
13	B₁	3115	2992	54.89
14	B₁	1275	1225	1.01
15	B₁	868	834	0.84
16	B₁	747	717	22.84
17	B₁	145	139	1.67
18	B₂	3063	2942	30.32
19	B₂	1564	1502	1.68
20	B₂	1425	1368	17.85
21	B₂	1192	1145	3.48
22	B₂	1043	1002	311.65
23	B₂	751	721	2.30
24	B₂	502	482	0.03

Unscaled Zero Point Vibrational Energy (zpe) 16386.5 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 15735.9 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 B3LYP/6-31G*

A	B	C
0.26117	0.12757	0.08858

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.869
O2	0.000	0.000	2.057
O3	0.000	1.134	0.058
O4	0.000	-1.134	0.058
C5	0.000	0.778	-1.290
C6	0.000	-0.778	-1.290
H7	-0.889	1.193	-1.777
H8	0.889	1.193	-1.777
H9	0.889	-1.193	-1.777
H10	-0.889	-1.193	-1.777

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1883	1.3939	1.3939	2.2947	2.2947	3.0352	3.0352	3.0352	3.0352
O2	1.1883		2.2985	2.2985	3.4364	3.4364	4.1124	4.1124	4.1124	4.1124
O3	1.3939	2.2985		2.2671	1.3939	2.3386	2.0392	2.0392	3.0933	3.0933
O4	1.3939	2.2985	2.2671		2.3386	1.3939	3.0933	3.0933	2.0392	2.0392
C5	2.2947	3.4364	1.3939	2.3386		1.5554	1.0953	1.0953	2.2161	2.2161
C6	2.2947	3.4364	2.3386	1.3939	1.5554		2.2161	2.2161	1.0953	1.0953
H7	3.0352	4.1124	2.0392	3.0933	1.0953	2.2161		1.7780	2.9758	2.3863
H8	3.0352	4.1124	2.0392	3.0933	1.0953	2.2161	1.7780		2.3863	2.9758
H9	3.0352	4.1124	3.0933	2.0392	2.2161	1.0953	2.9758	2.3863		1.7780
H10	3.0352	4.1124	3.0933	2.0392	2.2161	1.0953	2.3863	2.9758	1.7780

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	111.654	C1	O4	C6	111.654
O2	C1	O3	125.452	O2	C1	O4	125.452
O3	C1	O4	109.096	O3	C5	C6	103.798
O3	C5	H7	110.053	O3	C5	H8	110.053
O4	C6	C5	103.798	O4	C6	H9	110.053
O4	C6	H10	110.053	C5	C6	H9	112.299
C5	C6	H10	112.299	C6	C5	H7	112.299
C6	C5	H8	112.299	H7	C5	H8	108.284
H9	C6	H10	108.284

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.787
2	O	-0.432
3	O	-0.448
4	O	-0.448
5	C	-0.063
6	C	-0.063
7	H	0.167
8	H	0.167
9	H	0.167
10	H	0.167

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	-4.793	4.793
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	129.190
(<r²>)^1/2	11.366

Conformer 2 (C2)

Jump to S1C1

Energy calculated at G3B3

	hartrees
Energy at 0K	-342.200627
Energy at 298.15K	-342.207435
HF Energy	-342.398476
Nuclear repulsion energy	245.616255

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	2996	19.27
2	A	3049	2928	30.45
3	A	1953	1876	557.26
4	A	1565	1503	4.61
5	A	1415	1359	6.61
6	A	1265	1215	16.10
7	A	1207	1159	129.76
8	A	1162	1116	79.74
9	A	951	913	4.37
10	A	828	795	35.40
11	A	720	692	1.23
12	A	115	111	0.47
13	B	3131	3006	35.37
14	B	3053	2932	52.22
15	B	1557	1495	2.45
16	B	1419	1363	15.96
17	B	1277	1226	3.13
18	B	1173	1127	3.96
19	B	1039	998	288.81
20	B	900	865	11.06
21	B	756	726	23.65
22	B	696	668	1.45
23	B	502	483	0.09
24	B	152	146	1.53

Unscaled Zero Point Vibrational Energy (zpe) 16502.9 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 15847.7 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 B3LYP/6-31G*

A	B	C
0.26246	0.12795	0.08962

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.864
O2	0.000	0.000	2.053
O3	0.000	1.134	0.049
O4	0.000	-1.134	0.049
C5	0.182	0.750	-1.282
C6	-0.182	-0.750	-1.282
H7	-0.470	1.347	-1.925
H8	1.225	0.919	-1.576
H9	0.470	-1.347	-1.925
H10	-1.225	-0.919	-1.576

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1881	1.3967	1.3967	2.2808	2.2808	3.1334	2.8818	3.1334	2.8818
O2	1.1881		2.3024	2.3024	3.4226	3.4226	4.2259	3.9391	4.2259	3.9391
O3	1.3967	2.3024		2.2674	1.3967	2.3132	2.0401	2.0466	3.2050	2.8909
O4	1.3967	2.3024	2.2674		2.3132	1.3967	3.2050	2.8909	2.0401	2.0466
C5	2.2808	3.4226	1.3967	2.3132		1.5428	1.0930	1.0978	2.2123	2.2027
C6	2.2808	3.4226	2.3132	1.3967	1.5428		2.2123	2.2027	1.0930	1.0978
H7	3.1334	4.2259	2.0401	3.2050	1.0930	2.2123		1.7827	2.8536	2.4146
H8	2.8818	3.9391	2.0466	2.8909	1.0978	2.2027	1.7827		2.4146	3.0638
H9	3.1334	4.2259	3.2050	2.0401	2.2123	1.0930	2.8536	2.4146		1.7827
H10	2.8818	3.9391	2.8909	2.0466	2.2027	1.0978	2.4146	3.0638	1.7827

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	109.019	C1	O4	C6	109.019
O2	C1	O3	125.365	O2	C1	O4	125.365
O3	C1	O4	109.271	O3	C5	C6	102.446
O3	C5	H7	109.552	O3	C5	H8	109.521
O4	C6	C5	102.446	O4	C6	H9	109.552
O4	C6	H10	109.521	C5	C6	H9	113.790
C5	C6	H10	111.828	C6	C5	H7	113.790
C6	C5	H8	111.828	H7	C5	H8	109.450
H9	C6	H10	109.450

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.791
2	O	-0.433
3	O	-0.449
4	O	-0.449
5	C	-0.064
6	C	-0.064
7	H	0.170
8	H	0.164
9	H	0.170
10	H	0.164

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	-4.744	4.744
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	128.269
(<r²>)^1/2	11.326

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

using model chemistry: G3B3

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: G3B3

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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