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 PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-342.151996
Energy at 298.15K
HF Energy	-342.151996
Nuclear repulsion energy	243.974793

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2975	2954	62.91
2	A₁	1870	1858	545.90
3	A₁	1494	1484	1.03
4	A₁	1340	1331	0.05
5	A₁	1142	1134	207.39
6	A₁	927	921	8.15
7	A₁	797	792	35.89
8	A₁	702	697	0.72
9	A₂	2994	2973	0.00
10	A₂	1211	1203	0.00
11	A₂	1128	1120	0.00
12	A₂	161i	160i	0.00
13	B₁	3018	2997	42.87
14	B₁	1224	1215	1.12
15	B₁	833	827	0.20
16	B₁	725	720	14.35
17	B₁	148	147	1.28
18	B₂	2968	2948	26.69
19	B₂	1484	1473	3.74
20	B₂	1358	1348	10.04
21	B₂	1134	1127	0.55
22	B₂	987	980	279.95
23	B₂	721	716	4.59
24	B₂	487	484	0.42

Unscaled Zero Point Vibrational Energy (zpe) 15751.7 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 15643.0 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.25933	0.12677	0.08801

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.872
O2	0.000	0.000	2.063
O3	0.000	1.141	0.058
O4	0.000	-1.141	0.058
C5	0.000	0.776	-1.294
C6	0.000	-0.776	-1.294
H7	-0.893	1.192	-1.784
H8	0.893	1.192	-1.784
H9	0.893	-1.192	-1.784
H10	-0.893	-1.192	-1.784

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1912	1.4009	1.4009	2.3009	2.3009	3.0444	3.0444	3.0444	3.0444
O2	1.1912		2.3064	2.3064	3.4458	3.4458	4.1248	4.1248	4.1248	4.1248
O3	1.4009	2.3064		2.2811	1.4009	2.3458	2.0477	2.0477	3.1030	3.1030
O4	1.4009	2.3064	2.2811		2.3458	1.4009	3.1030	3.1030	2.0477	2.0477
C5	2.3009	3.4458	1.4009	2.3458		1.5520	1.0998	1.0998	2.2155	2.2155
C6	2.3009	3.4458	2.3458	1.4009	1.5520		2.2155	2.2155	1.0998	1.0998
H7	3.0444	4.1248	2.0477	3.1030	1.0998	2.2155		1.7861	2.9781	2.3831
H8	3.0444	4.1248	2.0477	3.1030	1.0998	2.2155	1.7861		2.3831	2.9781
H9	3.0444	4.1248	3.1030	2.0477	2.2155	1.0998	2.9781	2.3831		1.7861
H10	3.0444	4.1248	3.1030	2.0477	2.2155	1.0998	2.3831	2.9781	1.7861

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	110.414	C1	O4	C6	110.414
O2	C1	O3	125.497	O2	C1	O4	125.497
O3	C1	O4	109.007	O3	C5	C6	105.083
O3	C5	H7	109.345	O3	C5	H8	109.345
O4	C6	C5	105.083	O4	C6	H9	109.345
O4	C6	H10	109.345	C5	C6	H9	112.199
C5	C6	H10	112.199	C6	C5	H7	112.199
C6	C5	H8	112.199	H7	C5	H8	108.580
H9	C6	H10	108.580

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.267
2	O	-0.221
3	O	-0.181
4	O	-0.181
5	C	0.001
6	C	0.001
7	H	0.078
8	H	0.078
9	H	0.078
10	H	0.078

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	-4.616	4.616
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.343	0.000	0.000
y	0.000	-36.054	0.000
z	0.000	0.000	-35.971

Traceless
	x	y	z
x	3.669	0.000	0.000
y	0.000	-1.897	0.000
z	0.000	0.000	-1.772

Polar
3z²-r²	-3.545
x²-y²	3.711
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	4.884	0.000	0.000
y	0.000	6.133	0.000
z	0.000	0.000	8.357

<r²> (average value of r²) Å²

<r²>	130.126
(<r²>)^1/2	11.407

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-342.152554
Energy at 298.15K	-342.158808
HF Energy	-342.152554
Nuclear repulsion energy	244.458682

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3024	3003	21.21
2	A	2949	2928	32.98
3	A	1873	1860	533.71
4	A	1482	1471	1.21
5	A	1343	1334	2.34
6	A	1214	1206	14.25
7	A	1148	1140	105.55
8	A	1106	1098	83.09
9	A	930	924	4.12
10	A	793	787	38.57
11	A	699	694	0.92
12	A	122	121	0.27
13	B	3034	3014	25.03
14	B	2956	2936	49.31
15	B	1474	1464	4.89
16	B	1350	1341	8.49
17	B	1223	1215	3.24
18	B	1116	1108	2.64
19	B	982	975	250.41
20	B	861	855	17.32
21	B	732	727	14.77
22	B	665	660	1.71
23	B	487	484	0.60
24	B	155	153	1.16

Unscaled Zero Point Vibrational Energy (zpe) 15858.4 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 15749.0 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.26067	0.12714	0.08907

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.868
O2	0.000	0.000	2.058
O3	0.000	1.141	0.049
O4	0.000	-1.141	0.049
C5	0.185	0.747	-1.286
C6	-0.185	-0.747	-1.286
H7	-0.464	1.347	-1.936
H8	1.235	0.911	-1.577
H9	0.464	-1.347	-1.936
H10	-1.235	-0.911	-1.577

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1908	1.4041	1.4041	2.2868	2.2868	3.1452	2.8870	3.1452	2.8870
O2	1.1908		2.3107	2.3107	3.4317	3.4317	4.2413	3.9467	4.2413	3.9467
O3	1.4041	2.3107		2.2815	1.4041	2.3192	2.0494	2.0553	3.2164	2.8953
O4	1.4041	2.3107	2.2815		2.3192	1.4041	3.2164	2.8953	2.0494	2.0553
C5	2.2868	3.4317	1.4041	2.3192		1.5385	1.0974	1.1027	2.2100	2.2025
C6	2.2868	3.4317	2.3192	1.4041	1.5385		2.2100	2.2025	1.0974	1.1027
H7	3.1452	4.2413	2.0494	3.2164	1.0974	2.2100		1.7909	2.8490	2.4130
H8	2.8870	3.9467	2.0553	2.8953	1.1027	2.2025	1.7909		2.4130	3.0704
H9	3.1452	4.2413	3.2164	2.0494	2.2100	1.0974	2.8490	2.4130		1.7909
H10	2.8870	3.9467	2.8953	2.0553	2.2025	1.1027	2.4130	3.0704	1.7909

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	109.046	C1	O4	C6	109.046
O2	C1	O3	125.663	O2	C1	O4	125.663
O3	C1	O4	108.673	O3	C5	C6	103.934
O3	C5	H7	109.412	O3	C5	H8	109.562
O4	C6	C5	103.934	O4	C6	H9	109.412
O4	C6	H10	109.562	C5	C6	H9	112.871
C5	C6	H10	111.945	C6	C5	H7	112.871
C6	C5	H8	111.945	H7	C5	H8	108.976
H9	C6	H10	108.976

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.268
2	O	-0.220
3	O	-0.185
4	O	-0.185
5	C	0.002
6	C	0.002
7	H	0.085
8	H	0.074
9	H	0.085
10	H	0.074

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	-4.580	4.580
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.437	0.165	0.000
y	0.165	-36.069	0.000
z	0.000	0.000	-35.783

Traceless
	x	y	z
x	3.489	0.165	0.000
y	0.165	-1.959	0.000
z	0.000	0.000	-1.530

Polar
3z²-r²	-3.060
x²-y²	3.632
xy	0.165
xz	0.000
yz	0.000

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

	x	y	z
x	4.990	0.186	0.000
y	0.186	6.071	0.000
z	0.000	0.000	8.319

<r²> (average value of r²) Å²

<r²>	129.179
(<r²>)^1/2	11.366

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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