CCCBDB calculation results Page

using model chemistry: B2PLYP/TZVP

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

C2V

¹A₁

yes

¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-342.222764
Energy at 298.15K
HF Energy	-341.889732
Nuclear repulsion energy	245.246899

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	2951	57.91
2	A₁	1911	1824	617.40
3	A₁	1571	1499	1.98
4	A₁	1416	1351	0.47
5	A₁	1192	1138	248.06
6	A₁	954	911	12.35
7	A₁	816	779	44.05
8	A₁	722	690	0.46
9	A₂	3121	2979	0.00
10	A₂	1256	1199	0.00
11	A₂	1186	1132	0.00
12	A₂	195i	186i	0.00
13	B₁	3144	3000	40.94
14	B₁	1283	1224	1.45
15	B₁	868	828	0.74
16	B₁	745	711	24.28
17	B₁	132	126	2.48
18	B₂	3085	2945	23.74
19	B₂	1557	1486	3.66
20	B₂	1425	1360	11.69
21	B₂	1184	1130	1.31
22	B₂	1020	974	326.16
23	B₂	746	712	6.26
24	B₂	505	482	0.36

Unscaled Zero Point Vibrational Energy (zpe) 16368.8 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 15622.4 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 B2PLYP/TZVP

A	B	C
0.26197	0.12802	0.08887

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.869
O2	0.000	0.000	2.052
O3	0.000	1.134	0.058
O4	0.000	-1.134	0.058
C5	0.000	0.774	-1.289
C6	0.000	-0.774	-1.289
H7	-0.887	1.184	-1.771
H8	0.887	1.184	-1.771
H9	0.887	-1.184	-1.771
H10	-0.887	-1.184	-1.771

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1828	1.3943	1.3943	2.2933	2.2933	3.0266	3.0266	3.0266	3.0266
O2	1.1828		2.2940	2.2940	3.4300	3.4300	4.0995	4.0995	4.0995	4.0995
O3	1.3943	2.2940		2.2679	1.3943	2.3361	2.0334	2.0334	3.0828	3.0828
O4	1.3943	2.2940	2.2679		2.3361	1.3943	3.0828	3.0828	2.0334	2.0334
C5	2.2933	3.4300	1.3943	2.3361		1.5490	1.0891	1.0891	2.2030	2.2030
C6	2.2933	3.4300	2.3361	1.3943	1.5490		2.2030	2.2030	1.0891	1.0891
H7	3.0266	4.0995	2.0334	3.0828	1.0891	2.2030		1.7735	2.9580	2.3673
H8	3.0266	4.0995	2.0334	3.0828	1.0891	2.2030	1.7735		2.3673	2.9580
H9	3.0266	4.0995	3.0828	2.0334	2.2030	1.0891	2.9580	2.3673		1.7735
H10	3.0266	4.0995	3.0828	2.0334	2.2030	1.0891	2.3673	2.9580	1.7735

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	110.644	C1	O4	C6	110.644
O2	C1	O3	125.584	O2	C1	O4	125.584
O3	C1	O4	108.832	O3	C5	C6	104.940
O3	C5	H7	109.315	O3	C5	H8	109.315
O4	C6	C5	104.940	O4	C6	H9	109.315
O4	C6	H10	109.315	C5	C6	H9	112.068
C5	C6	H10	112.068	C6	C5	H7	112.068
C6	C5	H8	112.068	H7	C5	H8	109.021
H9	C6	H10	109.021

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.312
2	O	-0.273
3	O	-0.189
4	O	-0.189
5	C	-0.090
6	C	-0.090
7	H	0.130
8	H	0.130
9	H	0.130
10	H	0.130

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	-5.040	5.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.514	0.000	0.000
y	0.000	-37.219	0.000
z	0.000	0.000	-36.354

Traceless
	x	y	z
x	4.272	0.000	0.000
y	0.000	-2.785	0.000
z	0.000	0.000	-1.487

Polar
3z²-r²	-2.974
x²-y²	4.704
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	4.669	0.000	0.000
y	0.000	5.717	0.000
z	0.000	0.000	7.988

<r²> (average value of r²) Å²

<r²>	129.382
(<r²>)^1/2	11.375

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-342.223998
Energy at 298.15K	-342.230420
HF Energy	-341.890371
Nuclear repulsion energy	245.953934

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3004	17.09
2	A	3066	2927	29.93
3	A	1914	1827	599.20
4	A	1557	1486	2.69
5	A	1422	1357	5.64
6	A	1268	1210	16.57
7	A	1203	1149	95.56
8	A	1158	1105	126.21
9	A	959	915	5.22
10	A	811	774	47.84
11	A	721	688	0.78
12	A	167	159	0.68
13	B	3158	3014	23.03
14	B	3072	2932	45.30
15	B	1548	1477	5.64
16	B	1417	1352	9.87
17	B	1285	1226	4.93
18	B	1163	1110	3.88
19	B	1019	973	271.43
20	B	904	862	34.60
21	B	761	726	24.57
22	B	679	648	2.51
23	B	505	482	0.60
24	B	149	142	2.06

Unscaled Zero Point Vibrational Energy (zpe) 16526.3 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 15772.7 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/TZVP

A	B	C
0.26391	0.12856	0.09035

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

Geometric Data calculated at B2PLYP/TZVP

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	2.046
O3	0.000	1.134	0.045
O4	0.000	-1.134	0.045
C5	0.213	0.736	-1.278
C6	-0.213	-0.736	-1.278
H7	-0.386	1.354	-1.941
H8	1.270	0.848	-1.530
H9	0.386	-1.354	-1.941
H10	-1.270	-0.848	-1.530

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1826	1.3979	1.3979	2.2739	2.2739	3.1378	2.8387	3.1378	2.8387
O2	1.1826		2.2995	2.2995	3.4107	3.4107	4.2280	3.8881	4.2280	3.8881
O3	1.3979	2.2995		2.2672	1.3979	2.2999	2.0352	2.0432	3.2067	2.8319
O4	1.3979	2.2995	2.2672		2.2999	1.3979	3.2067	2.8319	2.0352	2.0432
C5	2.2739	3.4107	1.3979	2.2999		1.5314	1.0869	1.0922	2.1992	2.1838
C6	2.2739	3.4107	2.2999	1.3979	1.5314		2.1992	2.1838	1.0869	1.0922
H7	3.1378	4.2280	2.0352	3.2067	1.0869	2.1992		1.7797	2.8165	2.4081
H8	2.8387	3.8881	2.0432	2.8319	1.0922	2.1838	1.7797		2.4081	3.0536
H9	3.1378	4.2280	3.2067	2.0352	2.1992	1.0869	2.8165	2.4081		1.7797
H10	2.8387	3.8881	2.8319	2.0432	2.1838	1.0922	2.4081	3.0536	1.7797

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	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/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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