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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-339.254851
Energy at 298.15K
HF Energy	-338.611866
Nuclear repulsion energy	238.374144

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 MP2=FULL/3-21G*

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	3128	2965	32.91
2	A1	1849	1753	380.01
3	A1	1630	1545	5.86
4	A1	1400	1328	0.83
5	A1	1099	1042	189.42
6	A1	900	853	7.00
7	A1	744	705	42.77
8	A1	694	658	1.53
9	A2	3163	2998	0.00
10	A2	1290	1223	0.00
11	A2	1166	1105	0.00
12	A2	169i	160i	0.00
13	B1	3187	3021	40.17
14	B1	1273	1206	0.21
15	B1	891	845	0.90
16	B1	702	665	25.25
17	B1	112	106	4.96
18	B2	3119	2957	22.67
19	B2	1616	1532	0.59
20	B2	1427	1352	0.08
21	B2	1118	1060	9.61
22	B2	923	875	283.12
23	B2	724	686	3.24
24	B2	486	461	1.28

Unscaled Zero Point Vibrational Energy (zpe) 16234.7 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 15390.5 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 MP2=FULL/3-21G*

A	B	C
0.24778	0.12062	0.08372

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.902
O2	0.000	0.000	2.111
O3	0.000	1.175	0.060
O4	0.000	-1.175	0.060
C5	0.000	0.790	-1.333
C6	0.000	-0.790	-1.333
H7	-0.894	1.189	-1.816
H8	0.894	1.189	-1.816
H9	0.894	-1.189	-1.816
H10	-0.894	-1.189	-1.816

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2094	1.4452	1.4452	2.3705	2.3705	3.0983	3.0983	3.0983	3.0983
O2	1.2094		2.3638	2.3638	3.5338	3.5338	4.1997	4.1997	4.1997	4.1997
O3	1.4452	2.3638		2.3492	1.4452	2.4085	2.0783	2.0783	3.1470	3.1470
O4	1.4452	2.3638	2.3492		2.4085	1.4452	3.1470	3.1470	2.0783	2.0783
C5	2.3705	3.5338	1.4452	2.4085		1.5802	1.0915	1.0915	2.2243	2.2243
C6	2.3705	3.5338	2.4085	1.4452	1.5802		2.2243	2.2243	1.0915	1.0915
H7	3.0983	4.1997	2.0783	3.1470	1.0915	2.2243		1.7878	2.9744	2.3771
H8	3.0983	4.1997	2.0783	3.1470	1.0915	2.2243	1.7878		2.3771	2.9744
H9	3.0983	4.1997	3.1470	2.0783	2.2243	1.0915	2.9744	2.3771		1.7878
H10	3.0983	4.1997	3.1470	2.0783	2.2243	1.0915	2.3771	2.9744	1.7878

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.199		C1	O4	C6	110.199
O2	C1	O3	125.630		O2	C1	O4	125.630
O3	C1	O4	108.740		O3	C5	C6	105.431
O3	C5	H7	109.243		O3	C5	H8	109.243
O4	C6	C5	105.431		O4	C6	H9	109.243
O4	C6	H10	109.243		C5	C6	H9	111.412
C5	C6	H10	111.412		C6	C5	H7	111.412
C6	C5	H8	111.412		H7	C5	H8	109.970
H9	C6	H10	109.970

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-339.255908
Energy at 298.15K	-339.262104
HF Energy	-338.612015
Nuclear repulsion energy	239.050265

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 MP2=FULL/3-21G*

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	3187	3021	7.71
2	A	3111	2950	17.88
3	A	1854	1757	360.99
4	A	1616	1532	5.46
5	A	1418	1345	7.90
6	A	1279	1213	11.84
7	A	1176	1115	0.69
8	A	1086	1029	160.89
9	A	917	869	4.03
10	A	738	700	43.89
11	A	689	653	2.67
12	A	139	132	0.87
13	B	3200	3033	25.64
14	B	3113	2952	36.85
15	B	1609	1525	1.30
16	B	1427	1353	0.25
17	B	1271	1204	0.91
18	B	1103	1045	9.28
19	B	953	903	101.76
20	B	890	843	165.68
21	B	715	677	26.61
22	B	654	620	2.14
23	B	485	460	1.65
24	B	130	123	4.68

Unscaled Zero Point Vibrational Energy (zpe) 16378.4 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 15526.8 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 MP2=FULL/3-21G*

A	B	C
0.24955	0.12112	0.08521

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.896
O2	0.000	0.000	2.105
O3	0.000	1.175	0.046
O4	0.000	-1.175	0.046
C5	0.232	0.744	-1.320
C6	-0.232	-0.744	-1.320
H7	-0.356	1.369	-1.991
H8	1.296	0.821	-1.559
H9	0.356	-1.369	-1.991
H10	-1.296	-0.821	-1.559

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2089	1.4508	1.4508	2.3492	2.3492	3.2152	2.8954	3.2152	2.8954
O2	1.2089		2.3712	2.3712	3.5127	3.5127	4.3337	3.9726	4.3337	3.9726
O3	1.4508	2.3712		2.3508	1.4508	2.3672	2.0769	2.0930	3.2786	2.8711
O4	1.4508	2.3712	2.3508		2.3672	1.4508	3.2786	2.8711	2.0769	2.0930
C5	2.3492	3.5127	1.4508	2.3672		1.5587	1.0893	1.0937	2.2204	2.2006
C6	2.3492	3.5127	2.3672	1.4508	1.5587		2.2204	2.2006	1.0893	1.0937
H7	3.2152	4.3337	2.0769	3.2786	1.0893	2.2204		1.7938	2.8288	2.4221
H8	2.8954	3.9726	2.0930	2.8711	1.0937	2.2006	1.7938		2.4221	3.0691
H9	3.2152	4.3337	3.2786	2.0769	2.2204	1.0893	2.8288	2.4221		1.7938
H10	2.8954	3.9726	2.8711	2.0930	2.2006	1.0937	2.4221	3.0691	1.7938

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.120		C1	O4	C6	108.120
O2	C1	O3	125.888		O2	C1	O4	125.888
O3	C1	O4	108.224		O3	C5	C6	103.670
O3	C5	H7	108.867		O3	C5	H8	109.890
O4	C6	C5	103.670		O4	C6	H9	108.867
O4	C6	H10	109.890		C5	C6	H9	112.764
C5	C6	H10	110.906		C6	C5	H7	112.764
C6	C5	H8	110.906		H7	C5	H8	110.504
H9	C6	H10	110.504

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability