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 mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-342.445940
Energy at 298.15K
HF Energy	-342.445940
Nuclear repulsion energy	246.846334

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 mPW1PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	2944	61.80
2	A₁	1946	1864	668.20
3	A₁	1554	1489	0.97
4	A₁	1404	1345	0.01
5	A₁	1230	1178	247.03
6	A₁	966	925	8.78
7	A₁	850	815	37.73
8	A₁	733	703	0.92
9	A₂	3096	2966	0.00
10	A₂	1266	1213	0.00
11	A₂	1174	1125	0.00
12	A₂	166i	159i	0.00
13	B₁	3119	2989	36.11
14	B₁	1279	1225	2.36
15	B₁	864	828	0.38
16	B₁	778	746	22.29
17	B₁	145	139	1.37
18	B₂	3066	2937	20.62
19	B₂	1541	1477	6.28
20	B₂	1421	1361	12.84
21	B₂	1216	1165	3.44
22	B₂	1059	1015	301.30
23	B₂	759	727	1.88
24	B₂	513	492	0.07

Unscaled Zero Point Vibrational Energy (zpe) 16443.2 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 15754.2 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 mPW1PW91/aug-cc-pVTZ

A	B	C
0.26564	0.12967	0.09008

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.862
O2	0.000	0.000	2.040
O3	0.000	1.124	0.057
O4	0.000	-1.124	0.057
C5	0.000	0.771	-1.279
C6	0.000	-0.771	-1.279
H7	-0.885	1.183	-1.764
H8	0.885	1.183	-1.764
H9	0.885	-1.183	-1.764
H10	-0.885	-1.183	-1.764

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1777	1.3822	1.3822	2.2759	2.2759	3.0135	3.0135	3.0135	3.0135
O2	1.1777		2.2789	2.2789	3.4074	3.4074	4.0811	4.0811	4.0811	4.0811
O3	1.3822	2.2789		2.2473	1.3822	2.3186	2.0262	2.0262	3.0696	3.0696
O4	1.3822	2.2789	2.2473		2.3186	1.3822	3.0696	3.0696	2.0262	2.0262
C5	2.2759	3.4074	1.3822	2.3186		1.5421	1.0903	1.0903	2.1993	2.1993
C6	2.2759	3.4074	2.3186	1.3822	1.5421		2.1993	2.1993	1.0903	1.0903
H7	3.0135	4.0811	2.0262	3.0696	1.0903	2.1993		1.7705	2.9550	2.3659
H8	3.0135	4.0811	2.0262	3.0696	1.0903	2.1993	1.7705		2.3659	2.9550
H9	3.0135	4.0811	3.0696	2.0262	2.1993	1.0903	2.9550	2.3659		1.7705
H10	3.0135	4.0811	3.0696	2.0262	2.1993	1.0903	2.3659	2.9550	1.7705

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	110.833	C1	O4	C6	110.833
O2	C1	O3	125.613	O2	C1	O4	125.613
O3	C1	O4	108.773	O3	C5	C6	104.780
O3	C5	H7	109.506	O3	C5	H8	109.506
O4	C6	C5	104.780	O4	C6	H9	109.506
O4	C6	H10	109.506	C5	C6	H9	112.196
C5	C6	H10	112.196	C6	C5	H7	112.196
C6	C5	H8	112.196	H7	C5	H8	108.574
H9	C6	H10	108.574

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.438
2	O	-0.518
3	O	-0.302
4	O	-0.302
5	C	-0.041
6	C	-0.041
7	H	0.191
8	H	0.191
9	H	0.191
10	H	0.191

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	-4.863	4.863
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.074	0.000	0.000
y	0.000	-36.049	0.000
z	0.000	0.000	-36.327

Traceless
	x	y	z
x	4.114	0.000	0.000
y	0.000	-1.848	0.000
z	0.000	0.000	-2.266

Polar
3z²-r²	-4.532
x²-y²	3.975
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	5.119	0.000	0.000
y	0.000	6.385	0.000
z	0.000	0.000	8.353

<r²> (average value of r²) Å²

<r²>	127.702
(<r²>)^1/2	11.301

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-342.446387
Energy at 298.15K	-342.452766
HF Energy	-342.446387
Nuclear repulsion energy	247.288502

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 mPW1PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	2991	18.62
2	A	3050	2923	34.83
3	A	1949	1867	655.27
4	A	1543	1478	1.21
5	A	1407	1348	1.73
6	A	1269	1216	22.83
7	A	1226	1175	188.08
8	A	1163	1114	32.12
9	A	967	926	3.94
10	A	847	811	40.66
11	A	731	700	1.11
12	A	105	101	0.30
13	B	3133	3002	22.03
14	B	3055	2927	39.00
15	B	1534	1470	7.29
16	B	1413	1354	11.39
17	B	1280	1227	5.07
18	B	1196	1146	3.40
19	B	1054	1010	284.82
20	B	900	862	7.47
21	B	784	751	22.46
22	B	702	673	0.77
23	B	514	492	0.14
24	B	150	144	1.23

Unscaled Zero Point Vibrational Energy (zpe) 16546.2 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 15852.9 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 mPW1PW91/aug-cc-pVTZ

A	B	C
0.26689	0.13001	0.09105

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.858
O2	0.000	0.000	2.036
O3	0.000	1.124	0.049
O4	0.000	-1.124	0.049
C5	0.172	0.746	-1.272
C6	-0.172	-0.746	-1.272
H7	-0.487	1.332	-1.908
H8	1.207	0.925	-1.574
H9	0.487	-1.332	-1.908
H10	-1.207	-0.925	-1.574

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1774	1.3848	1.3848	2.2635	2.2635	3.1091	2.8685	3.1091	2.8685
O2	1.1774		2.2825	2.2825	3.3951	3.3951	4.1915	3.9169	4.1915	3.9169
O3	1.3848	2.2825		2.2474	1.3848	2.2954	2.0281	2.0324	3.1777	2.8789
O4	1.3848	2.2825	2.2474		2.2954	1.3848	3.1777	2.8789	2.0281	2.0324
C5	2.2635	3.3951	1.3848	2.2954		1.5305	1.0881	1.0929	2.1952	2.1876
C6	2.2635	3.3951	2.2954	1.3848	1.5305		2.1952	2.1876	1.0881	1.0929
H7	3.1091	4.1915	2.0281	3.1777	1.0881	2.1952		1.7747	2.8359	2.3921
H8	2.8685	3.9169	2.0324	2.8789	1.0929	2.1876	1.7747		2.3921	3.0418
H9	3.1091	4.1915	3.1777	2.0281	2.1952	1.0881	2.8359	2.3921		1.7747
H10	2.8685	3.9169	2.8789	2.0324	2.1876	1.0929	2.3921	3.0418	1.7747

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	109.629	C1	O4	C6	109.629
O2	C1	O3	125.762	O2	C1	O4	125.762
O3	C1	O4	108.476	O3	C5	C6	103.766
O3	C5	H7	109.610	O3	C5	H8	109.668
O4	C6	C5	103.766	O4	C6	H9	109.610
O4	C6	H10	109.668	C5	C6	H9	112.833
C5	C6	H10	111.917	C6	C5	H7	112.833
C6	C5	H8	111.917	H7	C5	H8	108.918
H9	C6	H10	108.918

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.469
2	O	-0.530
3	O	-0.316
4	O	-0.316
5	C	-0.055
6	C	-0.055
7	H	0.213
8	H	0.189
9	H	0.213
10	H	0.189

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	-4.831	4.831
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.160	0.219	0.000
y	0.219	-36.074	0.000
z	0.000	0.000	-36.145

Traceless
	x	y	z
x	3.949	0.219	0.000
y	0.219	-1.922	0.000
z	0.000	0.000	-2.027

Polar
3z²-r²	-4.054
x²-y²	3.914
xy	0.219
xz	0.000
yz	0.000

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

	x	y	z
x	5.219	0.154	0.000
y	0.154	6.327	0.000
z	0.000	0.000	8.323

<r²> (average value of r²) Å²

<r²>	126.875
(<r²>)^1/2	11.264

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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: mPW1PW91/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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