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 HF/6-311G**

	hartrees
Energy at 0K	-340.615384
Energy at 298.15K
HF Energy	-340.615384
Nuclear repulsion energy	249.407680

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	2923	66.66
2	A₁	2111	1918	866.50
3	A₁	1684	1530	4.61
4	A₁	1539	1398	5.29
5	A₁	1365	1240	322.05
6	A₁	1019	926	17.92
7	A₁	925	840	34.81
8	A₁	790	718	1.96
9	A₂	3236	2940	0.00
10	A₂	1366	1241	0.00
11	A₂	1276	1160	0.00
12	A₂	191i	173i	0.00
13	B₁	3262	2963	73.62
14	B₁	1382	1256	4.31
15	B₁	923	838	5.04
16	B₁	875	795	46.71
17	B₁	124	113	1.79
18	B₂	3205	2912	36.09
19	B₂	1672	1519	6.49
20	B₂	1550	1408	32.51
21	B₂	1336	1214	3.48
22	B₂	1172	1065	367.15
23	B₂	828	752	0.67
24	B₂	564	513	0.37

Unscaled Zero Point Vibrational Energy (zpe) 17615.7 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 16003.8 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 HF/6-311G**

A	B	C
0.27059	0.13245	0.09195

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

Geometric Data calculated at HF/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.857
O2	0.000	0.000	2.015
O3	0.000	1.108	0.058
O4	0.000	-1.108	0.058
C5	0.000	0.772	-1.267
C6	0.000	-0.772	-1.267
H7	-0.879	1.181	-1.747
H8	0.879	1.181	-1.747
H9	0.879	-1.181	-1.747
H10	-0.879	-1.181	-1.747

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1584	1.3662	1.3662	2.2596	2.2596	2.9918	2.9918	2.9918	2.9918
O2	1.1584		2.2496	2.2496	3.3716	3.3716	4.0406	4.0406	4.0406	4.0406
O3	1.3662	2.2496		2.2158	1.3662	2.2992	2.0090	2.0090	3.0448	3.0448
O4	1.3662	2.2496	2.2158		2.2992	1.3662	3.0448	3.0448	2.0090	2.0090
C5	2.2596	3.3716	1.3662	2.2992		1.5434	1.0826	1.0826	2.1950	2.1950
C6	2.2596	3.3716	2.2992	1.3662	1.5434		2.1950	2.1950	1.0826	1.0826
H7	2.9918	4.0406	2.0090	3.0448	1.0826	2.1950		1.7589	2.9452	2.3623
H8	2.9918	4.0406	2.0090	3.0448	1.0826	2.1950	1.7589		2.3623	2.9452
H9	2.9918	4.0406	3.0448	2.0090	2.1950	1.0826	2.9452	2.3623		1.7589
H10	2.9918	4.0406	3.0448	2.0090	2.1950	1.0826	2.3623	2.9452	1.7589

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	111.569	C1	O4	C6	111.569
O2	C1	O3	125.815	O2	C1	O4	125.815
O3	C1	O4	108.370	O3	C5	C6	104.246
O3	C5	H7	109.707	O3	C5	H8	109.707
O4	C6	C5	104.246	O4	C6	H9	109.707
O4	C6	H10	109.707	C5	C6	H9	112.223
C5	C6	H10	112.223	C6	C5	H7	112.223
C6	C5	H8	112.223	H7	C5	H8	108.648
H9	C6	H10	108.648

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.698
2	O	-0.406
3	O	-0.407
4	O	-0.407
5	C	0.044
6	C	0.044
7	H	0.108
8	H	0.108
9	H	0.108
10	H	0.108

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	-5.198	5.198
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.814	0.000	0.000
y	0.000	-36.759	0.000
z	0.000	0.000	-36.310

Traceless
	x	y	z
x	4.721	0.000	0.000
y	0.000	-2.697	0.000
z	0.000	0.000	-2.024

Polar
3z²-r²	-4.048
x²-y²	4.945
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	4.043	0.000	0.000
y	0.000	4.732	0.000
z	0.000	0.000	6.565

<r²> (average value of r²) Å²

<r²>	125.716
(<r²>)^1/2	11.212

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-340.615906
Energy at 298.15K	-340.622467
HF Energy	-340.615906
Nuclear repulsion energy	249.867563

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	2962	27.11
2	A	3194	2902	32.29
3	A	2114	1920	851.39
4	A	1676	1523	5.27
5	A	1545	1404	12.09
6	A	1371	1246	39.93
7	A	1358	1234	248.10
8	A	1268	1152	22.80
9	A	1017	924	8.85
10	A	924	840	39.34
11	A	788	716	2.21
12	A	96	87	0.48
13	B	3272	2973	50.71
14	B	3195	2903	61.53
15	B	1667	1514	7.54
16	B	1543	1402	30.68
17	B	1388	1261	10.05
18	B	1316	1196	5.04
19	B	1169	1062	349.38
20	B	971	882	7.09
21	B	881	801	49.16
22	B	764	694	1.06
23	B	565	513	0.29
24	B	136	123	1.67

Unscaled Zero Point Vibrational Energy (zpe) 17738.9 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 16115.8 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 HF/6-311G**

A	B	C
0.27184	0.13282	0.09294

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

Geometric Data calculated at HF/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.853
O2	0.000	0.000	2.011
O3	0.000	1.108	0.050
O4	0.000	-1.108	0.050
C5	0.171	0.747	-1.259
C6	-0.171	-0.747	-1.259
H7	-0.485	1.331	-1.889
H8	1.198	0.926	-1.560
H9	0.485	-1.331	-1.889
H10	-1.198	-0.926	-1.560

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1583	1.3683	1.3683	2.2471	2.2471	3.0863	2.8487	3.0863	2.8487
O2	1.1583		2.2528	2.2528	3.3592	3.3592	4.1495	3.8790	4.1495	3.8790
O3	1.3683	2.2528		2.2151	1.3683	2.2766	2.0107	2.0148	3.1527	2.8567
O4	1.3683	2.2528	2.2151		2.2766	1.3683	3.1527	2.8567	2.0107	2.0148
C5	2.2471	3.3592	1.3683	2.2766		1.5332	1.0807	1.0852	2.1942	2.1828
C6	2.2471	3.3592	2.2766	1.3683	1.5332		2.1942	2.1828	1.0807	1.0852
H7	3.0863	4.1495	2.0107	3.1527	1.0807	2.1942		1.7628	2.8335	2.3894
H8	2.8487	3.8790	2.0148	2.8567	1.0852	2.1828	1.7628		2.3894	3.0286
H9	3.0863	4.1495	3.1527	2.0107	2.1942	1.0807	2.8335	2.3894		1.7628
H10	2.8487	3.8790	2.8567	2.0148	2.1828	1.0852	2.3894	3.0286	1.7628

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	110.401	C1	O4	C6	110.401
O2	C1	O3	125.958	O2	C1	O4	125.958
O3	C1	O4	108.084	O3	C5	C6	103.224
O3	C5	H7	109.823	O3	C5	H8	109.880
O4	C6	C5	103.224	O4	C6	H9	109.823
O4	C6	H10	109.880	C5	C6	H9	113.016
C5	C6	H10	111.807	C6	C5	H7	113.016
C6	C5	H8	111.807	H7	C5	H8	108.955
H9	C6	H10	108.955

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.699
2	O	-0.403
3	O	-0.407
4	O	-0.407
5	C	0.043
6	C	0.043
7	H	0.110
8	H	0.106
9	H	0.110
10	H	0.106

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	-5.158	5.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.885	0.204	0.000
y	0.204	-36.744	0.000
z	0.000	0.000	-36.151

Traceless
	x	y	z
x	4.563	0.204	0.000
y	0.204	-2.727	0.000
z	0.000	0.000	-1.837

Polar
3z²-r²	-3.673
x²-y²	4.860
xy	0.204
xz	0.000
yz	0.000

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

	x	y	z
x	4.106	0.112	0.000
y	0.112	4.699	0.000
z	0.000	0.000	6.549

<r²> (average value of r²) Å²

<r²>	124.894
(<r²>)^1/2	11.176

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

using model chemistry: HF/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: HF/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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