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)

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Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-340.678142
Energy at 298.15K
HF Energy	-340.678142
Nuclear repulsion energy	249.972884

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	2929	56.53
2	A₁	2056	1864	894.62
3	A₁	1675	1518	1.64
4	A₁	1530	1386	0.01
5	A₁	1264	1145	308.73
6	A₁	1056	957	21.60
7	A₁	991	898	0.51
8	A₁	791	717	8.18
9	A₂	3258	2953	0.00
10	A₂	1358	1230	0.00
11	A₂	1266	1148	0.00
12	A₂	92i	84i	0.00
13	B₁	3283	2976	44.90
14	B₁	1353	1227	4.19
15	B₁	920	834	4.84
16	B₁	881	799	40.29
17	B₁	194	175	1.28
18	B₂	3221	2920	25.02
19	B₂	1661	1506	12.39
20	B₂	1564	1417	84.02
21	B₂	1308	1185	267.91
22	B₂	1194	1082	15.41
23	B₂	826	749	2.76
24	B₂	579	525	1.47

Unscaled Zero Point Vibrational Energy (zpe) 17683.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 16028.3 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 HF/Def2TZVPP

A	B	C
0.27718	0.13189	0.09243

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.848
O2	0.000	0.000	2.007
O3	0.000	1.089	0.079
O4	0.000	-1.089	0.079
C5	0.000	0.768	-1.281
C6	0.000	-0.768	-1.281
H7	-0.878	1.180	-1.758
H8	0.878	1.180	-1.758
H9	0.878	-1.180	-1.758
H10	-0.878	-1.180	-1.758

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1590	1.3333	1.3333	2.2635	2.2635	2.9924	2.9924	2.9924	2.9924
O2	1.1590		2.2146	2.2146	3.3768	3.3768	4.0421	4.0421	4.0421	4.0421
O3	1.3333	2.2146		2.1778	1.3973	2.3015	2.0379	2.0379	3.0481	3.0481
O4	1.3333	2.2146	2.1778		2.3015	1.3973	3.0481	3.0481	2.0379	2.0379
C5	2.2635	3.3768	1.3973	2.3015		1.5357	1.0809	1.0809	2.1889	2.1889
C6	2.2635	3.3768	2.3015	1.3973	1.5357		2.1889	2.1889	1.0809	1.0809
H7	2.9924	4.0421	2.0379	3.0481	1.0809	2.1889		1.7567	2.9414	2.3592
H8	2.9924	4.0421	2.0379	3.0481	1.0809	2.1889	1.7567		2.3592	2.9414
H9	2.9924	4.0421	3.0481	2.0379	2.1889	1.0809	2.9414	2.3592		1.7567
H10	2.9924	4.0421	3.0481	2.0379	2.1889	1.0809	2.3592	2.9414	1.7567

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	111.962	C1	O4	C6	111.962
O2	C1	O3	125.245	O2	C1	O4	125.245
O3	C1	O4	109.510	O3	C5	C6	103.283
O3	C5	H7	109.982	O3	C5	H8	109.982
O4	C6	C5	103.283	O4	C6	H9	109.982
O4	C6	H10	109.982	C5	C6	H9	112.392
C5	C6	H10	112.392	C6	C5	H7	112.392
C6	C5	H8	112.392	H7	C5	H8	108.706
H9	C6	H10	108.706

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.617
2	O	-0.410
3	O	-0.350
4	O	-0.350
5	C	0.122
6	C	0.122
7	H	0.062
8	H	0.062
9	H	0.062
10	H	0.062

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	-5.893	5.893
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.776	0.000	0.000
y	0.000	-35.977	0.000
z	0.000	0.000	-36.894

Traceless
	x	y	z
x	4.659	0.000	0.000
y	0.000	-1.642	0.000
z	0.000	0.000	-3.017

Polar
3z²-r²	-6.034
x²-y²	4.201
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	4.497	0.000	0.000
y	0.000	5.331	0.000
z	0.000	0.000	7.166

<r²> (average value of r²) Å²

<r²>	125.232
(<r²>)^1/2	11.191

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-340.678332
Energy at 298.15K	-340.685062
HF Energy	-340.678332
Nuclear repulsion energy	250.257777

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	2964	15.28
2	A	3219	2918	36.84
3	A	2059	1866	886.41
4	A	1669	1513	1.74
5	A	1531	1388	0.65
6	A	1360	1232	13.96
7	A	1271	1152	62.48
8	A	1250	1133	233.15
9	A	1049	950	18.99
10	A	995	902	0.11
11	A	789	715	8.19
12	A	129	117	0.19
13	B	3288	2980	36.49
14	B	3217	2916	34.60
15	B	1657	1502	12.73
16	B	1558	1412	79.25
17	B	1355	1228	21.48
18	B	1299	1178	251.06
19	B	1188	1077	14.49
20	B	953	864	3.30
21	B	885	802	42.17
22	B	781	708	2.63
23	B	579	525	1.30
24	B	196	178	1.18

Unscaled Zero Point Vibrational Energy (zpe) 17773.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 16109.8 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 HF/Def2TZVPP

A	B	C
0.27802	0.13210	0.09307

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.839
O2	0.000	0.000	1.997
O3	0.000	1.093	0.068
O4	0.000	-1.093	0.068
C5	0.228	0.721	-1.271
C6	-0.228	-0.721	-1.271
H7	-0.341	1.359	-1.928
H8	1.283	0.814	-1.494
H9	0.341	-1.359	-1.928
H10	-1.283	-0.814	-1.494

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1577	1.3375	1.3375	2.2413	2.2413	3.1012	2.7844	3.1012	2.7844
O2	1.1577		2.2171	2.2171	3.3539	3.3539	4.1670	3.8075	4.1670	3.8075
O3	1.3375	2.2171		2.1853	1.4074	2.2657	2.0416	2.0405	3.1793	2.7785
O4	1.3375	2.2171	2.1853		2.2657	1.4074	3.1793	2.7785	2.0416	2.0405
C5	2.2413	3.3539	1.4074	2.2657		1.5129	1.0779	1.0824	2.1846	2.1653
C6	2.2413	3.3539	2.2657	1.4074	1.5129		2.1846	2.1653	1.0779	1.0824
H7	3.1012	4.1670	2.0416	3.1793	1.0779	2.1846		1.7668	2.8024	2.4074
H8	2.7844	3.8075	2.0405	2.7785	1.0824	2.1653	1.7668		2.4074	3.0382
H9	3.1012	4.1670	3.1793	2.0416	2.1846	1.0779	2.8024	2.4074		1.7668
H10	2.7844	3.8075	2.7785	2.0405	2.1653	1.0824	2.4074	3.0382	1.7668

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	109.445	C1	O4	C6	109.445
O2	C1	O3	125.223	O2	C1	O4	125.223
O3	C1	O4	109.554	O3	C5	C6	101.703
O3	C5	H7	109.754	O3	C5	H8	109.379
O4	C6	C5	101.703	O4	C6	H9	109.754
O4	C6	H10	109.379	C5	C6	H9	113.910
C5	C6	H10	112.022	C6	C5	H7	113.910
C6	C5	H8	112.022	H7	C5	H8	109.744
H9	C6	H10	109.744

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.618
2	O	-0.408
3	O	-0.353
4	O	-0.353
5	C	0.122
6	C	0.122
7	H	0.066
8	H	0.060
9	H	0.066
10	H	0.060

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	-5.867	5.867
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.806	0.226	0.000
y	0.226	-36.000	0.000
z	0.000	0.000	-36.786

Traceless
	x	y	z
x	4.587	0.226	0.000
y	0.226	-1.703	0.000
z	0.000	0.000	-2.883

Polar
3z²-r²	-5.767
x²-y²	4.193
xy	0.226
xz	0.000
yz	0.000

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

	x	y	z
x	4.537	0.096	0.000
y	0.096	5.303	0.000
z	0.000	0.000	7.158

<r²> (average value of r²) Å²

<r²>	124.718
(<r²>)^1/2	11.168

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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