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 mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-342.328723
Energy at 298.15K
HF Energy	-342.328723
Nuclear repulsion energy	246.045237

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	2945	58.36
2	A₁	1956	1862	681.04
3	A₁	1561	1486	1.71
4	A₁	1410	1342	0.36
5	A₁	1240	1180	253.32
6	A₁	966	919	9.16
7	A₁	853	812	36.75
8	A₁	729	694	0.83
9	A₂	3126	2975	0.00
10	A₂	1261	1200	0.00
11	A₂	1176	1119	0.00
12	A₂	179i	171i	0.00
13	B₁	3147	2995	36.04
14	B₁	1277	1216	2.09
15	B₁	868	826	0.43
16	B₁	765	728	24.88
17	B₁	140	133	2.11
18	B₂	3087	2938	22.69
19	B₂	1547	1473	5.73
20	B₂	1421	1352	15.74
21	B₂	1225	1166	7.42
22	B₂	1066	1015	333.62
23	B₂	759	723	1.64
24	B₂	508	483	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16500.8 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 15705.5 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 mPW1PW91/6-31+G**

A	B	C
0.26421	0.12871	0.08947

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.863
O2	0.000	0.000	2.049
O3	0.000	1.126	0.056
O4	0.000	-1.126	0.056
C5	0.000	0.774	-1.284
C6	0.000	-0.774	-1.284
H7	-0.888	1.188	-1.767
H8	0.888	1.188	-1.767
H9	0.888	-1.188	-1.767
H10	-0.888	-1.188	-1.767

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1859	1.3855	1.3855	2.2821	2.2821	3.0202	3.0202	3.0202	3.0202
O2	1.1859		2.2891	2.2891	3.4214	3.4214	4.0949	4.0949	4.0949	4.0949
O3	1.3855	2.2891		2.2523	1.3855	2.3247	2.0294	2.0294	3.0775	3.0775
O4	1.3855	2.2891	2.2523		2.3247	1.3855	3.0775	3.0775	2.0294	2.0294
C5	2.2821	3.4214	1.3855	2.3247		1.5472	1.0931	1.0931	2.2072	2.2072
C6	2.2821	3.4214	2.3247	1.3855	1.5472		2.2072	2.2072	1.0931	1.0931
H7	3.0202	4.0949	2.0294	3.0775	1.0931	2.2072		1.7762	2.9670	2.3765
H8	3.0202	4.0949	2.0294	3.0775	1.0931	2.2072	1.7762		2.3765	2.9670
H9	3.0202	4.0949	3.0775	2.0294	2.2072	1.0931	2.9670	2.3765		1.7762
H10	3.0202	4.0949	3.0775	2.0294	2.2072	1.0931	2.3765	2.9670	1.7762

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	110.887	C1	O4	C6	110.887
O2	C1	O3	125.628	O2	C1	O4	125.628
O3	C1	O4	108.744	O3	C5	C6	104.741
O3	C5	H7	109.364	O3	C5	H8	109.364
O4	C6	C5	104.741	O4	C6	H9	109.364
O4	C6	H10	109.364	C5	C6	H9	112.292
C5	C6	H10	112.292	C6	C5	H7	112.292
C6	C5	H8	112.292	H7	C5	H8	108.682
H9	C6	H10	108.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.685
2	O	-0.457
3	O	-0.347
4	O	-0.347
5	C	-0.116
6	C	-0.116
7	H	0.175
8	H	0.175
9	H	0.175
10	H	0.175

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	-5.187	5.187
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.246	0.000	0.000
y	0.000	-36.629	0.000
z	0.000	0.000	-36.224

Traceless
	x	y	z
x	4.181	0.000	0.000
y	0.000	-2.394	0.000
z	0.000	0.000	-1.786

Polar
3z²-r²	-3.573
x²-y²	4.383
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	4.727	0.000	0.000
y	0.000	5.829	0.000
z	0.000	0.000	7.975

<r²> (average value of r²) Å²

<r²>	128.542
(<r²>)^1/2	11.338

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-342.329452
Energy at 298.15K	-342.335848
HF Energy	-342.329452
Nuclear repulsion energy	246.592117

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3000	16.48
2	A	3072	2924	32.51
3	A	1960	1866	662.74
4	A	1548	1474	1.94
5	A	1414	1346	4.71
6	A	1267	1206	30.21
7	A	1234	1174	182.74
8	A	1163	1107	32.55
9	A	968	921	3.53
10	A	848	807	40.32
11	A	727	692	1.05
12	A	133	126	0.57
13	B	3162	3009	21.28
14	B	3077	2928	42.34
15	B	1539	1465	7.09
16	B	1413	1345	13.74
17	B	1281	1219	5.38
18	B	1200	1143	5.80
19	B	1060	1009	309.51
20	B	908	865	8.40
21	B	775	737	25.21
22	B	696	662	1.02
23	B	508	483	0.12
24	B	149	142	1.84

Unscaled Zero Point Vibrational Energy (zpe) 16626.6 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 15825.2 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 mPW1PW91/6-31+G**

A	B	C
0.26561	0.12918	0.09066

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.859
O2	0.000	0.000	2.044
O3	0.000	1.126	0.046
O4	0.000	-1.126	0.046
C5	0.191	0.742	-1.274
C6	-0.191	-0.742	-1.274
H7	-0.443	1.347	-1.924
H8	1.240	0.896	-1.553
H9	0.443	-1.347	-1.924
H10	-1.240	-0.896	-1.553

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1854	1.3887	1.3887	2.2664	2.2664	3.1228	2.8559	3.1228	2.8559
O2	1.1854		2.2932	2.2932	3.4056	3.4056	4.2135	3.9089	4.2135	3.9089
O3	1.3887	2.2932		2.2530	1.3887	2.2964	2.0313	2.0369	3.1933	2.8612
O4	1.3887	2.2932	2.2530		2.2964	1.3887	3.1933	2.8612	2.0313	2.0369
C5	2.2664	3.4056	1.3887	2.2964		1.5332	1.0908	1.0958	2.2027	2.1931
C6	2.2664	3.4056	2.2964	1.3887	1.5332		2.2027	2.1931	1.0908	1.0958
H7	3.1228	4.2135	2.0313	3.1933	1.0908	2.2027		1.7811	2.8366	2.4093
H8	2.8559	3.9089	2.0369	2.8612	1.0958	2.1931	1.7811		2.4093	3.0593
H9	3.1228	4.2135	3.1933	2.0313	2.2027	1.0908	2.8366	2.4093		1.7811
H10	2.8559	3.9089	2.8612	2.0369	2.1931	1.0958	2.4093	3.0593	1.7811

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	109.378	C1	O4	C6	109.378
O2	C1	O3	125.788	O2	C1	O4	125.788
O3	C1	O4	108.424	O3	C5	C6	103.505
O3	C5	H7	109.436	O3	C5	H8	109.574
O4	C6	C5	103.505	O4	C6	H9	109.436
O4	C6	H10	109.574	C5	C6	H9	113.085
C5	C6	H10	111.989	C6	C5	H7	113.085
C6	C5	H8	111.989	H7	C5	H8	109.085
H9	C6	H10	109.085

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.696
2	O	-0.466
3	O	-0.346
4	O	-0.346
5	C	-0.123
6	C	-0.123
7	H	0.178
8	H	0.176
9	H	0.178
10	H	0.176

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	-5.131	5.131
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.328	0.294	0.000
y	0.294	-36.653	0.000
z	0.000	0.000	-36.012

Traceless
	x	y	z
x	4.005	0.294	0.000
y	0.294	-2.484	0.000
z	0.000	0.000	-1.521

Polar
3z²-r²	-3.042
x²-y²	4.326
xy	0.294
xz	0.000
yz	0.000

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

	x	y	z
x	4.849	0.146	0.000
y	0.146	5.803	0.000
z	0.000	0.000	7.956

<r²> (average value of r²) Å²

<r²>	127.507
(<r²>)^1/2	11.292

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

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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