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 LSDA/6-31G**

	hartrees
Energy at 0K	-340.655317
Energy at 298.15K
HF Energy	-340.655317
Nuclear repulsion energy	246.229784

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2985	2929	48.05
2	A₁	1957	1920	524.20
3	A₁	1493	1465	1.33
4	A₁	1343	1318	0.38
5	A₁	1221	1198	212.05
6	A₁	953	935	4.79
7	A₁	853	837	25.20
8	A₁	718	705	0.42
9	A₂	3015	2958	0.00
10	A₂	1200	1177	0.00
11	A₂	1126	1105	0.00
12	A₂	183i	179i	0.00
13	B₁	3035	2978	32.01
14	B₁	1225	1202	0.24
15	B₁	838	822	0.19
16	B₁	730	717	16.15
17	B₁	155	152	1.47
18	B₂	2981	2925	22.17
19	B₂	1480	1452	5.66
20	B₂	1356	1331	15.14
21	B₂	1209	1186	15.48
22	B₂	1054	1034	287.64
23	B₂	745	731	0.48
24	B₂	497	487	0.01

Unscaled Zero Point Vibrational Energy (zpe) 15992.0 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 15692.9 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 LSDA/6-31G**

A	B	C
0.26543	0.12880	0.08969

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.860
O2	0.000	0.000	2.050
O3	0.000	1.123	0.056
O4	0.000	-1.123	0.056
C5	0.000	0.771	-1.279
C6	0.000	-0.771	-1.279
H7	-0.894	1.189	-1.776
H8	0.894	1.189	-1.776
H9	0.894	-1.189	-1.776
H10	-0.894	-1.189	-1.776

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1903	1.3812	1.3812	2.2740	2.2740	3.0271	3.0271	3.0271	3.0271
O2	1.1903		2.2887	2.2887	3.4177	3.4177	4.1056	4.1056	4.1056	4.1056
O3	1.3812	2.2887		2.2460	1.3812	2.3170	2.0399	2.0399	3.0824	3.0824
O4	1.3812	2.2887	2.2460		2.3170	1.3812	3.0824	3.0824	2.0399	2.0399
C5	2.2740	3.4177	1.3812	2.3170		1.5410	1.1051	1.1051	2.2102	2.2102
C6	2.2740	3.4177	2.3170	1.3812	1.5410		2.2102	2.2102	1.1051	1.1051
H7	3.0271	4.1056	2.0399	3.0824	1.1051	2.2102		1.7881	2.9749	2.3775
H8	3.0271	4.1056	2.0399	3.0824	1.1051	2.2102	1.7881		2.3775	2.9749
H9	3.0271	4.1056	3.0824	2.0399	2.2102	1.1051	2.9749	2.3775		1.7881
H10	3.0271	4.1056	3.0824	2.0399	2.2102	1.1051	2.3775	2.9749	1.7881

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	110.817	C1	O4	C6	110.817
O2	C1	O3	125.602	O2	C1	O4	125.602
O3	C1	O4	108.796	O3	C5	C6	104.785
O3	C5	H7	109.768	O3	C5	H8	109.768
O4	C6	C5	104.785	O4	C6	H9	109.768
O4	C6	H10	109.768	C5	C6	H9	112.237
C5	C6	H10	112.237	C6	C5	H7	112.237
C6	C5	H8	112.237	H7	C5	H8	108.007
H9	C6	H10	108.007

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.658
2	O	-0.381
3	O	-0.379
4	O	-0.379
5	C	-0.083
6	C	-0.083
7	H	0.162
8	H	0.162
9	H	0.162
10	H	0.162

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	-4.734	4.734
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.914	0.000	0.000
y	0.000	-35.606	0.000
z	0.000	0.000	-35.279

Traceless
	x	y	z
x	3.528	0.000	0.000
y	0.000	-2.009	0.000
z	0.000	0.000	-1.519

Polar
3z²-r²	-3.038
x²-y²	3.692
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	4.309	0.000	0.000
y	0.000	5.201	0.000
z	0.000	0.000	7.538

<r²> (average value of r²) Å²

<r²>	127.937
(<r²>)^1/2	11.311

Conformer 2 (C2)

Jump to S1C1

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-340.656460
Energy at 298.15K	-340.662843
HF Energy	-340.656460
Nuclear repulsion energy	246.946441

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	2995	13.10
2	A	2959	2903	24.98
3	A	1959	1922	505.24
4	A	1475	1447	1.83
5	A	1350	1325	7.32
6	A	1220	1197	125.91
7	A	1205	1183	58.05
8	A	1114	1093	16.72
9	A	955	937	0.92
10	A	846	830	28.50
11	A	716	702	0.58
12	A	165	162	0.59
13	B	3059	3002	15.16
14	B	2967	2912	43.02
15	B	1468	1440	8.04
16	B	1349	1324	12.56
17	B	1235	1212	3.22
18	B	1169	1147	9.44
19	B	1045	1025	267.32
20	B	890	873	3.27
21	B	744	730	17.81
22	B	664	652	0.25
23	B	497	488	0.08
24	B	163	160	1.30

Unscaled Zero Point Vibrational Energy (zpe) 16130.7 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 15829.0 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 LSDA/6-31G**

A	B	C
0.26734	0.12939	0.09122

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.854
O2	0.000	0.000	2.044
O3	0.000	1.124	0.043
O4	0.000	-1.124	0.043
C5	0.213	0.731	-1.268
C6	-0.213	-0.731	-1.268
H7	-0.384	1.356	-1.950
H8	1.285	0.846	-1.527
H9	0.384	-1.356	-1.950
H10	-1.285	-0.846	-1.527

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1900	1.3853	1.3853	2.2538	2.2538	3.1386	2.8341	3.1386	2.8341
O2	1.1900		2.2942	2.2942	3.3978	3.3978	4.2357	3.8876	4.2357	3.8876
O3	1.3853	2.2942		2.2471	1.3853	2.2809	2.0439	2.0476	3.2052	2.8274
O4	1.3853	2.2942	2.2471		2.2809	1.3853	3.2052	2.8274	2.0439	2.0476
C5	2.2538	3.3978	1.3853	2.2809		1.5220	1.1020	1.1085	2.2025	2.1898
C6	2.2538	3.3978	2.2809	1.3853	1.5220		2.2025	2.1898	1.1020	1.1085
H7	3.1386	4.2357	2.0439	3.2052	1.1020	2.2025		1.7958	2.8195	2.4168
H8	2.8341	3.8876	2.0476	2.8274	1.1085	2.1898	1.7958		2.4168	3.0762
H9	3.1386	4.2357	3.2052	2.0439	2.2025	1.1020	2.8195	2.4168		1.7958
H10	2.8341	3.8876	2.8274	2.0476	2.1898	1.1085	2.4168	3.0762	1.7958

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	108.876	C1	O4	C6	108.876
O2	C1	O3	125.798	O2	C1	O4	125.798
O3	C1	O4	108.405	O3	C5	C6	103.256
O3	C5	H7	109.998	O3	C5	H8	109.895
O4	C6	C5	103.256	O4	C6	H9	109.998
O4	C6	H10	109.895	C5	C6	H9	113.175
C5	C6	H10	111.746	C6	C5	H7	113.175
C6	C5	H8	111.746	H7	C5	H8	108.662
H9	C6	H10	108.662

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.664
2	O	-0.382
3	O	-0.380
4	O	-0.380
5	C	-0.085
6	C	-0.085
7	H	0.164
8	H	0.159
9	H	0.164
10	H	0.159

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	-4.665	4.665
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.991	0.227	0.000
y	0.227	-35.633	0.000
z	0.000	0.000	-35.063

Traceless
	x	y	z
x	3.357	0.227	0.000
y	0.227	-2.106	0.000
z	0.000	0.000	-1.251

Polar
3z²-r²	-2.503
x²-y²	3.642
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	4.420	0.166	0.000
y	0.166	5.131	0.000
z	0.000	0.000	7.494

<r²> (average value of r²) Å²

<r²>	126.606
(<r²>)^1/2	11.252

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

using model chemistry: LSDA/6-31G**

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: LSDA/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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