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

Energy calculated at MP3=FULL/cc-pVDZ

	hartrees
Energy at 0K	-341.517754
Energy at 298.15K
HF Energy	-340.551235
Nuclear repulsion energy	245.755363

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 MP3=FULL/cc-pVDZ

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	3118	2931	55.74
2	A1	2020	1900	650.80
3	A1	1562	1469	3.94
4	A1	1424	1339	4.17
5	A1	1272	1196	244.82
6	A1	984	925	15.87
7	A1	864	812	41.38
8	A1	744	700	0.81
9	A2	3150	2962	0.00
10	A2	1268	1192	0.00
11	A2	1183	1112	0.00
12	A2	184i	173i	0.00
13	B1	3171	2982	51.04
14	B1	1287	1210	2.31
15	B1	866	814	1.72
16	B1	788	741	25.39
17	B1	128	121	1.73
18	B2	3108	2923	28.63
19	B2	1550	1458	5.78
20	B2	1437	1351	31.22
21	B2	1254	1179	11.52
22	B2	1110	1043	294.66
23	B2	776	730	0.53
24	B2	526	495	0.09

Unscaled Zero Point Vibrational Energy (zpe) 16702.5 cm^-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 15705.4 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 MP3=FULL/cc-pVDZ

A	B	C
0.26187	0.12910	0.08943

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

Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.862
O2	0.000	0.000	2.043
O3	0.000	1.132	0.060
O4	0.000	-1.132	0.060
C5	0.000	0.776	-1.281
C6	0.000	-0.776	-1.281
H7	-0.894	1.189	-1.775
H8	0.894	1.189	-1.775
H9	0.894	-1.189	-1.775
H10	-0.894	-1.189	-1.775

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1806	1.3876	1.3876	2.2801	2.2801	3.0282	3.0282	3.0282	3.0282
O2	1.1806		2.2835	2.2835	3.4139	3.4139	4.0978	4.0978	4.0978	4.0978
O3	1.3876	2.2835		2.2640	1.3876	2.3325	2.0420	2.0420	3.0908	3.0908
O4	1.3876	2.2835	2.2640		2.3325	1.3876	3.0908	3.0908	2.0420	2.0420
C5	2.2801	3.4139	1.3876	2.3325		1.5527	1.1012	1.1012	2.2147	2.2147
C6	2.2801	3.4139	2.3325	1.3876	1.5527		2.2147	2.2147	1.1012	1.1012
H7	3.0282	4.0978	2.0420	3.0908	1.1012	2.2147		1.7872	2.9747	2.3779
H8	3.0282	4.0978	2.0420	3.0908	1.1012	2.2147	1.7872		2.3779	2.9747
H9	3.0282	4.0978	3.0908	2.0420	2.2147	1.1012	2.9747	2.3779		1.7872
H10	3.0282	4.0978	3.0908	2.0420	2.2147	1.1012	2.3779	2.9747	1.7872

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.486		C1	O4	C6	110.486
O2	C1	O3	125.337		O2	C1	O4	125.337
O3	C1	O4	109.327		O3	C5	C6	104.850
O3	C5	H7	109.723		O3	C5	H8	109.723
O4	C6	C5	104.850		O4	C6	H9	109.723
O4	C6	H10	109.723		C5	C6	H9	112.006
C5	C6	H10	112.006		C6	C5	H7	112.006
C6	C5	H8	112.006		H7	C5	H8	108.478
H9	C6	H10	108.478

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/cc-pVDZ

	hartrees
Energy at 0K	-341.518631
Energy at 298.15K	-341.525091
HF Energy	-340.551491
Nuclear repulsion energy	246.355009

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 MP3=FULL/cc-pVDZ

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	3177	2988	17.46
2	A	3096	2911	29.15
3	A	2023	1902	632.52
4	A	1550	1458	4.61
5	A	1432	1346	12.29
6	A	1275	1199	12.75
7	A	1263	1187	199.30
8	A	1172	1102	20.94
9	A	981	922	6.27
10	A	860	809	45.41
11	A	740	696	1.01
12	A	140	131	0.55
13	B	3187	2997	31.61
14	B	3098	2913	51.49
15	B	1542	1450	6.83
16	B	1429	1344	28.16
17	B	1293	1216	6.66
18	B	1224	1151	10.14
19	B	1103	1037	278.35
20	B	921	866	3.92
21	B	797	749	26.69
22	B	699	658	1.02
23	B	526	495	0.05
24	B	141	133	1.63

Unscaled Zero Point Vibrational Energy (zpe) 16834.6 cm^-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 15829.6 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 MP3=FULL/cc-pVDZ

A	B	C
0.26346	0.12957	0.09073

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

Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.857
O2	0.000	0.000	2.038
O3	0.000	1.132	0.049
O4	0.000	-1.132	0.049
C5	0.201	0.743	-1.271
C6	-0.201	-0.743	-1.271
H7	-0.421	1.355	-1.938
H8	1.262	0.876	-1.548
H9	0.421	-1.355	-1.938
H10	-1.262	-0.876	-1.548

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1804	1.3907	1.3907	2.2634	2.2634	3.1351	2.8536	3.1351	2.8536
O2	1.1804		2.2883	2.2883	3.3973	3.3973	4.2216	3.9005	4.2216	3.9005
O3	1.3907	2.2883		2.2631	1.3907	2.3014	2.0434	2.0509	3.2109	2.8582
O4	1.3907	2.2883	2.2631		2.3014	1.3907	3.2109	2.8582	2.0434	2.0509
C5	2.2634	3.3973	1.3907	2.3014		1.5391	1.0986	1.1042	2.2125	2.1990
C6	2.2634	3.3973	2.3014	1.3907	1.5391		2.2125	2.1990	1.0986	1.1042
H7	3.1351	4.2216	2.0434	3.2109	1.0986	2.2125		1.7931	2.8384	2.4157
H8	2.8536	3.9005	2.0509	2.8582	1.1042	2.1990	1.7931		2.4157	3.0716
H9	3.1351	4.2216	3.2109	2.0434	2.2125	1.0986	2.8384	2.4157		1.7931
H10	2.8536	3.9005	2.8582	2.0509	2.1990	1.1042	2.4157	3.0716	1.7931

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.931		C1	O4	C6	108.931
O2	C1	O3	125.547		O2	C1	O4	125.547
O3	C1	O4	108.906		O3	C5	C6	103.417
O3	C5	H7	109.788		O3	C5	H8	110.051
O4	C6	C5	103.417		O4	C6	H9	109.788
O4	C6	H10	110.051		C5	C6	H9	112.962
C5	C6	H10	111.529		C6	C5	H7	112.962
C6	C5	H8	111.529		H7	C5	H8	108.974
H9	C6	H10	108.974

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability