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 B2PLYP/6-311G**

	hartrees
Energy at 0K	-342.190721
Energy at 298.15K
HF Energy	-341.859573
Nuclear repulsion energy	245.377583

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 B2PLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	3082	59.08
2	A₁	1931	1931	591.93
3	A₁	1567	1567	1.99
4	A₁	1408	1408	0.65
5	A₁	1204	1204	237.40
6	A₁	956	956	11.54
7	A₁	824	824	38.52
8	A₁	723	723	0.56
9	A₂	3110	3110	0.00
10	A₂	1262	1262	0.00
11	A₂	1179	1179	0.00
12	A₂	186i	186i	0.00
13	B₁	3133	3133	50.04
14	B₁	1281	1281	1.75
15	B₁	865	865	0.77
16	B₁	759	759	22.74
17	B₁	137	137	2.03
18	B₂	3074	3074	28.36
19	B₂	1554	1554	3.55
20	B₂	1420	1420	13.53
21	B₂	1194	1194	1.30
22	B₂	1029	1029	321.47
23	B₂	751	751	4.23
24	B₂	509	509	0.11

Unscaled Zero Point Vibrational Energy (zpe) 16381.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16381.8 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 B2PLYP/6-311G**

A	B	C
0.26212	0.12821	0.08899

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

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.868
O2	0.000	0.000	2.050
O3	0.000	1.133	0.058
O4	0.000	-1.133	0.058
C5	0.000	0.775	-1.288
C6	0.000	-0.775	-1.288
H7	-0.888	1.186	-1.771
H8	0.888	1.186	-1.771
H9	0.888	-1.186	-1.771
H10	-0.888	-1.186	-1.771

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1822	1.3926	1.3926	2.2914	2.2914	3.0268	3.0268	3.0268	3.0268
O2	1.1822		2.2919	2.2919	3.4273	3.4273	4.0988	4.0988	4.0988	4.0988
O3	1.3926	2.2919		2.2653	1.3927	2.3350	2.0341	2.0341	3.0837	3.0837
O4	1.3926	2.2919	2.2653		2.3350	1.3927	3.0837	3.0837	2.0341	2.0341
C5	2.2914	3.4273	1.3927	2.3350		1.5506	1.0911	1.0911	2.2062	2.2062
C6	2.2914	3.4273	2.3350	1.3927	1.5506		2.2062	2.2062	1.0911	1.0911
H7	3.0268	4.0988	2.0341	3.0837	1.0911	2.2062		1.7762	2.9627	2.3712
H8	3.0268	4.0988	2.0341	3.0837	1.0911	2.2062	1.7762		2.3712	2.9627
H9	3.0268	4.0988	3.0837	2.0341	2.2062	1.0911	2.9627	2.3712		1.7762
H10	3.0268	4.0988	3.0837	2.0341	2.2062	1.0911	2.3712	2.9627	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	110.711	C1	O4	C6	110.711
O2	C1	O3	125.579	O2	C1	O4	125.579
O3	C1	O4	108.842	O3	C5	C6	104.869
O3	C5	H7	109.363	O3	C5	H8	109.363
O4	C6	C5	104.869	O4	C6	H9	109.363
O4	C6	H10	109.363	C5	C6	H9	112.088
C5	C6	H10	112.088	C6	C5	H7	112.088
C6	C5	H8	112.088	H7	C5	H8	108.961
H9	C6	H10	108.961

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.483
2	O	-0.295
3	O	-0.310
4	O	-0.310
5	C	-0.035
6	C	-0.035
7	H	0.126
8	H	0.126
9	H	0.126
10	H	0.126

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	-4.802	4.802
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.183	0.000	0.000
y	0.000	-36.687	0.000
z	0.000	0.000	-35.734

Traceless
	x	y	z
x	4.028	0.000	0.000
y	0.000	-2.729	0.000
z	0.000	0.000	-1.299

Polar
3z²-r²	-2.598
x²-y²	4.505
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	4.268	0.000	0.000
y	0.000	5.241	0.000
z	0.000	0.000	7.444

<r²> (average value of r²) Å²

<r²>	128.965
(<r²>)^1/2	11.356

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP/6-311G**

	hartrees
Energy at 0K	-342.191782
Energy at 298.15K	-342.198203
HF Energy	-341.860075
Nuclear repulsion energy	246.042386

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 B2PLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3138	18.94
2	A	3057	3057	30.22
3	A	1933	1933	574.24
4	A	1553	1553	2.45
5	A	1416	1416	6.05
6	A	1268	1268	15.89
7	A	1208	1208	129.43
8	A	1159	1159	82.25
9	A	959	959	4.79
10	A	819	819	42.39
11	A	721	721	0.82
12	A	157	157	0.65
13	B	3148	3148	29.73
14	B	3063	3063	52.73
15	B	1546	1546	5.08
16	B	1413	1413	11.43
17	B	1283	1283	5.79
18	B	1171	1171	3.65
19	B	1027	1027	279.27
20	B	905	905	23.99
21	B	770	770	23.86
22	B	684	684	1.90
23	B	509	509	0.23
24	B	149	149	1.84

Unscaled Zero Point Vibrational Energy (zpe) 16527.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16527.3 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 B2PLYP/6-311G**

A	B	C
0.26392	0.12873	0.09040

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

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.863
O2	0.000	0.000	2.045
O3	0.000	1.132	0.046
O4	0.000	-1.132	0.046
C5	0.209	0.738	-1.277
C6	-0.209	-0.738	-1.277
H7	-0.397	1.355	-1.939
H8	1.266	0.858	-1.534
H9	0.397	-1.355	-1.939
H10	-1.266	-0.858	-1.534

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1821	1.3962	1.3962	2.2728	2.2728	3.1369	2.8427	3.1369	2.8427
O2	1.1821		2.2972	2.2972	3.4089	3.4089	4.2261	3.8916	4.2261	3.8916
O3	1.3962	2.2972		2.2649	1.3962	2.3005	2.0362	2.0431	3.2066	2.8388
O4	1.3962	2.2972	2.2649		2.3005	1.3962	3.2066	2.8388	2.0362	2.0431
C5	2.2728	3.4089	1.3962	2.3005		1.5341	1.0889	1.0942	2.2028	2.1881
C6	2.2728	3.4089	2.3005	1.3962	1.5341		2.2028	2.1881	1.0889	1.0942
H7	3.1369	4.2261	2.0362	3.2066	1.0889	2.2028		1.7822	2.8231	2.4109
H8	2.8427	3.8916	2.0431	2.8388	1.0942	2.1881	1.7822		2.4109	3.0581
H9	3.1369	4.2261	3.2066	2.0362	2.2028	1.0889	2.8231	2.4109		1.7822
H10	2.8427	3.8916	2.8388	2.0431	2.1881	1.0942	2.4109	3.0581	1.7822

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	108.966	C1	O4	C6	108.966
O2	C1	O3	125.795	O2	C1	O4	125.795
O3	C1	O4	108.410	O3	C5	C6	103.356
O3	C5	H7	109.424	O3	C5	H8	109.657
O4	C6	C5	103.356	O4	C6	H9	109.424
O4	C6	H10	109.657	C5	C6	H9	113.145
C5	C6	H10	111.622	C6	C5	H7	113.145
C6	C5	H8	111.622	H7	C5	H8	109.447
H9	C6	H10	109.447

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.485
2	O	-0.291
3	O	-0.311
4	O	-0.311
5	C	-0.036
6	C	-0.036
7	H	0.127
8	H	0.123
9	H	0.127
10	H	0.123

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	-4.735	4.735
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.288	0.208	0.000
y	0.208	-36.682	0.000
z	0.000	0.000	-35.524

Traceless
	x	y	z
x	3.815	0.208	0.000
y	0.208	-2.776	0.000
z	0.000	0.000	-1.038

Polar
3z²-r²	-2.077
x²-y²	4.394
xy	0.208
xz	0.000
yz	0.000

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

	x	y	z
x	4.380	0.158	0.000
y	0.158	5.191	0.000
z	0.000	0.000	7.406

<r²> (average value of r²) Å²

<r²>	127.727
(<r²>)^1/2	11.302

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

using model chemistry: B2PLYP/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: B2PLYP/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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