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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-341.931844
Energy at 298.15K	-341.926704
HF Energy	-340.529628
Nuclear repulsion energy	249.476547

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 CBS-Q

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1	3264	3264	46.09
2	A1	2100	2100	882.34
3	A1	1684	1684	2.79
4	A1	1533	1533	0.61
5	A1	1272	1272	305.40
6	A1	1059	1059	22.00
7	A1	991	991	0.47
8	A1	789	789	7.94
9	A2	3300	3300	0.00
10	A2	1361	1361	0.00
11	A2	1267	1267	0.00
12	A2	103i	103i	0.00
13	B1	3323	3323	49.40
14	B1	1358	1358	3.09
15	B1	918	918	7.77
16	B1	876	876	47.87
17	B1	190	190	2.06
18	B2	3253	3253	28.65
19	B2	1668	1668	9.47
20	B2	1567	1567	98.17
21	B2	1314	1314	288.81
22	B2	1201	1201	23.98
23	B2	829	829	2.41
24	B2	580	580	1.82

Unscaled Zero Point Vibrational Energy (zpe) 17796.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17796.0 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 CBS-Q

A	B	C
0.26720	0.12828	0.09080

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

Geometric Data calculated at CBS-Q

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.849
O2	0.000	0.000	2.010
O3	0.000	1.092	0.078
O4	0.000	-1.092	0.078
C5	0.000	0.771	-1.283
C6	0.000	-0.771	-1.283
H7	-0.882	1.188	-1.758
H8	0.882	1.188	-1.758
H9	0.882	-1.188	-1.758
H10	-0.882	-1.188	-1.758

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1606	1.3363	1.3363	2.2671	2.2671	2.9975	2.9975	2.9975	2.9975
O2	1.1606		2.2184	2.2184	3.3816	3.3816	4.0476	4.0476	4.0476	4.0476
O3	1.3363	2.2184		2.1835	1.3987	2.3071	2.0394	2.0394	3.0572	3.0572
O4	1.3363	2.2184	2.1835		2.3071	1.3987	3.0572	3.0572	2.0394	2.0394
C5	2.2671	3.3816	1.3987	2.3071		1.5418	1.0851	1.0851	2.2001	2.2001
C6	2.2671	3.3816	2.3071	1.3987	1.5418		2.2001	2.2001	1.0851	1.0851
H7	2.9975	4.0476	2.0394	3.0572	1.0851	2.2001		1.7641	2.9591	2.3758
H8	2.9975	4.0476	2.0394	3.0572	1.0851	2.2001	1.7641		2.3758	2.9591
H9	2.9975	4.0476	3.0572	2.0394	2.2001	1.0851	2.9591	2.3758		1.7641
H10	2.9975	4.0476	3.0572	2.0394	2.2001	1.0851	2.3758	2.9591	1.7641

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	111.954		C1	O4	C6	111.954
O2	C1	O3	125.215		O2	C1	O4	125.215
O3	C1	O4	109.569		O3	C5	C6	103.262
O3	C5	H7	109.744		O3	C5	H8	109.744
O4	C6	C5	103.262		O4	C6	H9	109.744
O4	C6	H10	109.744		C5	C6	H9	112.600
C5	C6	H10	112.600		C6	C5	H7	112.600
C6	C5	H8	112.600		H7	C5	H8	108.757
H9	C6	H10	108.757

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-341.931632
Energy at 298.15K	-341.938645
HF Energy	-340.529929
Nuclear repulsion energy	249.839197

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 CBS-Q

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3312	3312	11.13
2	A	3253	3253	30.89
3	A	2104	2104	872.10
4	A	1677	1677	2.84
5	A	1535	1535	2.60
6	A	1364	1364	15.33
7	A	1276	1276	98.33
8	A	1254	1254	191.29
9	A	1050	1050	18.54
10	A	997	997	0.05
11	A	787	787	7.93
12	A	143	143	0.37
13	B	3328	3328	40.05
14	B	3249	3249	38.73
15	B	1663	1663	9.89
16	B	1560	1560	92.58
17	B	1360	1360	23.09
18	B	1304	1304	268.90
19	B	1194	1194	21.59
20	B	960	960	4.72
21	B	882	882	51.70
22	B	773	773	2.57
23	B	580	580	1.59
24	B	194	194	1.92

Unscaled Zero Point Vibrational Energy (zpe) 17898.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17898.7 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 CBS-Q

A	B	C
0.26718	0.12828	0.09079

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

Geometric Data calculated at CBS-Q

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.840
O2	0.000	0.000	1.999
O3	0.000	1.095	0.067
O4	0.000	-1.095	0.067
C5	0.229	0.724	-1.272
C6	-0.229	-0.724	-1.272
H7	-0.341	1.368	-1.928
H8	1.288	0.818	-1.493
H9	0.341	-1.368	-1.928
H10	-1.288	-0.818	-1.493

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1584	1.3400	1.3400	2.2446	2.2446	3.1067	2.7884	3.1067	2.7884
O2	1.1584		2.2200	2.2200	3.3577	3.3577	4.1722	3.8110	4.1722	3.8110
O3	1.3400	2.2200		2.1892	1.4084	2.2701	2.0427	2.0426	3.1879	2.7846
O4	1.3400	2.2200	2.1892		2.2701	1.4084	3.1879	2.7846	2.0427	2.0426
C5	2.2446	3.3577	1.4084	2.2701		1.5188	1.0818	1.0861	2.1953	2.1750
C6	2.2446	3.3577	2.2701	1.4084	1.5188		2.1953	2.1750	1.0818	1.0861
H7	3.1067	4.1722	2.0427	3.1879	1.0818	2.1953		1.7734	2.8195	2.4221
H8	2.7884	3.8110	2.0426	2.7846	1.0861	2.1750	1.7734		2.4221	3.0524
H9	3.1067	4.1722	3.1879	2.0427	2.1953	1.0818	2.8195	2.4221		1.7734
H10	2.7884	3.8110	2.7846	2.0426	2.1750	1.0861	2.4221	3.0524	1.7734

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	109.483		C1	O4	C6	109.483
O2	C1	O3	125.227		O2	C1	O4	125.227
O3	C1	O4	109.546		O3	C5	C6	101.637
O3	C5	H7	109.533		O3	C5	H8	109.261
O4	C6	C5	101.637		O4	C6	H9	109.533
O4	C6	H10	109.261		C5	C6	H9	114.109
C5	C6	H10	112.153		C6	C5	H7	114.109
C6	C5	H8	112.153		H7	C5	H8	109.785
H9	C6	H10	109.785

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability