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 PBE1PBE/6-31G

	hartrees
Energy at 0K	-341.891490
Energy at 298.15K
HF Energy	-341.891490
Nuclear repulsion energy	241.677740

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	2985	32.14
2	A₁	1892	1808	540.91
3	A₁	1582	1512	0.11
4	A₁	1400	1339	0.59
5	A₁	1154	1103	189.99
6	A₁	961	918	13.05
7	A₁	797	762	36.87
8	A₁	708	677	1.11
9	A₂	3165	3026	0.00
10	A₂	1268	1212	0.00
11	A₂	1173	1121	0.00
12	A₂	163i	156i	0.00
13	B₁	3187	3046	30.89
14	B₁	1266	1210	0.65
15	B₁	883	844	0.17
16	B₁	711	680	29.84
17	B₁	144	138	4.99
18	B₂	3116	2978	20.23
19	B₂	1570	1501	3.97
20	B₂	1421	1359	0.36
21	B₂	1153	1102	5.78
22	B₂	975	932	314.97
23	B₂	747	714	2.88
24	B₂	485	463	0.36

Unscaled Zero Point Vibrational Energy (zpe) 16358.8 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 15637.4 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 PBE1PBE/6-31G

A	B	C
0.25714	0.12328	0.08605

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.890
O2	0.000	0.000	2.092
O3	0.000	1.148	0.055
O4	0.000	-1.148	0.055
C5	0.000	0.777	-1.316
C6	0.000	-0.777	-1.316
H7	-0.890	1.192	-1.792
H8	0.890	1.192	-1.792
H9	0.890	-1.192	-1.792
H10	-0.890	-1.192	-1.792

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2025	1.4196	1.4196	2.3384	2.3384	3.0670	3.0670	3.0670	3.0670
O2	1.2025		2.3388	2.3388	3.4955	3.4955	4.1597	4.1597	4.1597	4.1597
O3	1.4196	2.3388		2.2957	1.4196	2.3628	2.0506	2.0506	3.1109	3.1109
O4	1.4196	2.3388	2.2957		2.3628	1.4196	3.1109	3.1109	2.0506	2.0506
C5	2.3384	3.4955	1.4196	2.3628		1.5540	1.0915	1.0915	2.2126	2.2126
C6	2.3384	3.4955	2.3628	1.4196	1.5540		2.2126	2.2126	1.0915	1.0915
H7	3.0670	4.1597	2.0506	3.1109	1.0915	2.2126		1.7801	2.9751	2.3838
H8	3.0670	4.1597	2.0506	3.1109	1.0915	2.2126	1.7801		2.3838	2.9751
H9	3.0670	4.1597	3.1109	2.0506	2.2126	1.0915	2.9751	2.3838		1.7801
H10	3.0670	4.1597	3.1109	2.0506	2.2126	1.0915	2.3838	2.9751	1.7801

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	110.898	C1	O4	C6	110.898
O2	C1	O3	126.042	O2	C1	O4	126.042
O3	C1	O4	107.915	O3	C5	C6	105.145
O3	C5	H7	108.791	O3	C5	H8	108.791
O4	C6	C5	105.145	O4	C6	H9	108.791
O4	C6	H10	108.791	C5	C6	H9	112.341
C5	C6	H10	112.341	C6	C5	H7	112.341
C6	C5	H8	112.341	H7	C5	H8	109.256
H9	C6	H10	109.256

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.740
2	O	-0.373
3	O	-0.500
4	O	-0.500
5	C	-0.107
6	C	-0.107
7	H	0.212
8	H	0.212
9	H	0.212
10	H	0.212

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	-5.521	5.521
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.203	0.000	0.000
y	0.000	-37.812	0.000
z	0.000	0.000	-35.372

Traceless
	x	y	z
x	4.389	0.000	0.000
y	0.000	-4.024	0.000
z	0.000	0.000	-0.365

Polar
3z²-r²	-0.729
x²-y²	5.609
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	3.834	0.000	0.000
y	0.000	4.891	0.000
z	0.000	0.000	7.452

<r²> (average value of r²) Å²

<r²>	132.561
(<r²>)^1/2	11.514

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-341.891994
Energy at 298.15K	-341.898241
HF Energy	-341.891994
Nuclear repulsion energy	242.114432

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3046	6.54
2	A	3107	2970	19.85
3	A	1894	1811	526.45
4	A	1570	1500	0.15
5	A	1406	1344	0.63
6	A	1267	1212	18.19
7	A	1181	1129	25.35
8	A	1135	1085	146.39
9	A	967	925	9.14
10	A	792	757	38.89
11	A	705	674	1.42
12	A	104	100	0.77
13	B	3199	3058	20.24
14	B	3109	2972	33.36
15	B	1563	1494	5.35
16	B	1418	1356	0.34
17	B	1266	1210	1.75
18	B	1137	1087	5.80
19	B	978	935	259.78
20	B	903	863	42.75
21	B	723	691	28.30
22	B	693	662	4.21
23	B	485	463	0.47
24	B	151	144	4.57

Unscaled Zero Point Vibrational Energy (zpe) 16468.8 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 15742.6 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 PBE1PBE/6-31G

A	B	C
0.25825	0.12363	0.08703

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.886
O2	0.000	0.000	2.088
O3	0.000	1.148	0.046
O4	0.000	-1.148	0.046
C5	0.184	0.748	-1.307
C6	-0.184	-0.748	-1.307
H7	-0.468	1.348	-1.941
H8	1.227	0.916	-1.591
H9	0.468	-1.348	-1.941
H10	-1.227	-0.916	-1.591

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2022	1.4229	1.4229	2.3247	2.3247	3.1670	2.9122	3.1670	2.9122
O2	1.2022		2.3431	2.3431	3.4818	3.4818	4.2747	3.9853	4.2747	3.9853
O3	1.4229	2.3431		2.2969	1.4229	2.3372	2.0514	2.0591	3.2249	2.9063
O4	1.4229	2.3431	2.2969		2.3372	1.4229	3.2249	2.9063	2.0514	2.0591
C5	2.3247	3.4818	1.4229	2.3372		1.5413	1.0894	1.0940	2.2085	2.2002
C6	2.3247	3.4818	2.3372	1.4229	1.5413		2.2085	2.2002	1.0894	1.0940
H7	3.1670	4.2747	2.0514	3.2249	1.0894	2.2085		1.7841	2.8538	2.4130
H8	2.9122	3.9853	2.0591	2.9063	1.0940	2.2002	1.7841		2.4130	3.0622
H9	3.1670	4.2747	3.2249	2.0514	2.2085	1.0894	2.8538	2.4130		1.7841
H10	2.9122	3.9853	2.9063	2.0591	2.2002	1.0940	2.4130	3.0622	1.7841

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	109.544	C1	O4	C6	109.544
O2	C1	O3	126.187	O2	C1	O4	126.187
O3	C1	O4	107.626	O3	C5	C6	104.014
O3	C5	H7	108.751	O3	C5	H8	109.097
O4	C6	C5	104.014	O4	C6	H9	108.751
O4	C6	H10	109.097	C5	C6	H9	113.050
C5	C6	H10	112.095	C6	C5	H7	113.050
C6	C5	H8	112.095	H7	C5	H8	109.598
H9	C6	H10	109.598

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.742
2	O	-0.374
3	O	-0.497
4	O	-0.497
5	C	-0.111
6	C	-0.111
7	H	0.214
8	H	0.210
9	H	0.214
10	H	0.210

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	-5.454	5.454
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.237	0.327	0.000
y	0.327	-37.852	0.000
z	0.000	0.000	-35.224

Traceless
	x	y	z
x	4.301	0.327	0.000
y	0.327	-4.122	0.000
z	0.000	0.000	-0.180

Polar
3z²-r²	-0.359
x²-y²	5.615
xy	0.327
xz	0.000
yz	0.000

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

	x	y	z
x	3.902	0.110	0.000
y	0.110	4.848	0.000
z	0.000	0.000	7.433

<r²> (average value of r²) Å²

<r²>	131.652
(<r²>)^1/2	11.474

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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