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

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-341.581430
Energy at 298.15K
HF Energy	-340.572053
Nuclear repulsion energy	243.673888

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/aug-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	3108	3013	62.14
2	A1	1878	1820	592.16
3	A1	1547	1500	1.43
4	A1	1394	1351	0.00
5	A1	1192	1155	233.59
6	A1	974	944	17.25
7	A1	807	782	48.54
8	A1	713	691	0.02
9	A2	3152	3055	0.00
10	A2	1255	1216	0.00
11	A2	1165	1129	0.00
12	A2	192i	186i	0.00
13	B1	3175	3077	31.60
14	B1	1268	1229	2.27
15	B1	861	834	0.56
16	B1	751	728	19.00
17	B1	137	132	2.11
18	B2	3100	3005	17.57
19	B2	1533	1486	3.83
20	B2	1395	1352	12.42
21	B2	1182	1146	4.76
22	B2	1019	987	300.92
23	B2	740	717	3.62
24	B2	497	482	0.22

Unscaled Zero Point Vibrational Energy (zpe) 16324.7 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 15821.9 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/aug-cc-pVDZ

A	B	C
0.25900	0.12632	0.08777

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.872
O2	0.000	0.000	2.068
O3	0.000	1.142	0.057
O4	0.000	-1.142	0.057
C5	0.000	0.776	-1.297
C6	0.000	-0.776	-1.297
H7	-0.896	1.190	-1.779
H8	0.896	1.190	-1.779
H9	0.896	-1.190	-1.779
H10	-0.896	-1.190	-1.779

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1960	1.4028	1.4028	2.3036	2.3036	3.0411	3.0411	3.0411	3.0411
O2	1.1960		2.3125	2.3125	3.4534	3.4534	4.1257	4.1257	4.1257	4.1257
O3	1.4028	2.3125		2.2836	1.4028	2.3474	2.0439	2.0439	3.1004	3.1004
O4	1.4028	2.3125	2.2836		2.3474	1.4028	3.1004	3.1004	2.0439	2.0439
C5	2.3036	3.4534	1.4028	2.3474		1.5512	1.0987	1.0987	2.2134	2.2134
C6	2.3036	3.4534	2.3474	1.4028	1.5512		2.2134	2.2134	1.0987	1.0987
H7	3.0411	4.1257	2.0439	3.1004	1.0987	2.2134		1.7923	2.9793	2.3799
H8	3.0411	4.1257	2.0439	3.1004	1.0987	2.2134	1.7923		2.3799	2.9793
H9	3.0411	4.1257	3.1004	2.0439	2.2134	1.0987	2.9793	2.3799		1.7923
H10	3.0411	4.1257	3.1004	2.0439	2.2134	1.0987	2.3799	2.9793	1.7923

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.386		C1	O4	C6	110.386
O2	C1	O3	125.518		O2	C1	O4	125.518
O3	C1	O4	108.965		O3	C5	C6	105.131
O3	C5	H7	108.977		O3	C5	H8	108.977
O4	C6	C5	105.131		O4	C6	H9	108.977
O4	C6	H10	108.977		C5	C6	H9	112.155
C5	C6	H10	112.155		C6	C5	H7	112.155
C6	C5	H8	112.155		H7	C5	H8	109.293
H9	C6	H10	109.293

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-341.582751
Energy at 298.15K	-341.589154
HF Energy	-340.572105
Nuclear repulsion energy	244.383380

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/aug-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	3175	3077	12.14
2	A	3089	2994	37.29
3	A	1880	1822	572.50
4	A	1531	1484	1.67
5	A	1398	1355	4.03
6	A	1257	1218	15.73
7	A	1193	1156	136.43
8	A	1145	1109	75.92
9	A	973	943	7.92
10	A	801	776	52.54
11	A	708	686	0.15
12	A	168	163	0.58
13	B	3187	3089	19.42
14	B	3091	2996	34.97
15	B	1522	1475	5.28
16	B	1385	1343	9.54
17	B	1266	1227	5.76
18	B	1156	1120	4.84
19	B	1013	982	263.36
20	B	897	869	24.56
21	B	761	737	19.18
22	B	668	648	1.42
23	B	497	482	0.42
24	B	149	144	1.80

Unscaled Zero Point Vibrational Energy (zpe) 16454.0 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 15947.2 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/aug-cc-pVDZ

A	B	C
0.26079	0.12690	0.08930

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.865
O2	0.000	0.000	2.061
O3	0.000	1.142	0.044
O4	0.000	-1.142	0.044
C5	0.221	0.734	-1.285
C6	-0.221	-0.734	-1.285
H7	-0.375	1.365	-1.956
H8	1.291	0.839	-1.526
H9	0.375	-1.365	-1.956
H10	-1.291	-0.839	-1.526

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1958	1.4069	1.4069	2.2829	2.2829	3.1562	2.8444	3.1562	2.8444
O2	1.1958		2.3183	2.3183	3.4328	3.4328	4.2589	3.9039	4.2589	3.9039
O3	1.4069	2.3183		2.2837	1.4069	2.3095	2.0463	2.0549	3.2280	2.8380
O4	1.4069	2.3183	2.2837		2.3095	1.4069	3.2280	2.8380	2.0463	2.0549
C5	2.2829	3.4328	1.4069	2.3095		1.5340	1.0967	1.1016	2.2090	2.1953
C6	2.2829	3.4328	2.3095	1.4069	1.5340		2.2090	2.1953	1.0967	1.1016
H7	3.1562	4.2589	2.0463	3.2280	1.0967	2.2090		1.7991	2.8305	2.4243
H8	2.8444	3.9039	2.0549	2.8380	1.1016	2.1953	1.7991		2.4243	3.0788
H9	3.1562	4.2589	3.2280	2.0463	2.2090	1.0967	2.8305	2.4243		1.7991
H10	2.8444	3.9039	2.8380	2.0549	2.1953	1.1016	2.4243	3.0788	1.7991

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.455		C1	O4	C6	108.455
O2	C1	O3	125.746		O2	C1	O4	125.746
O3	C1	O4	108.509		O3	C5	C6	103.416
O3	C5	H7	109.013		O3	C5	H8	109.401
O4	C6	C5	103.416		O4	C6	H9	109.013
O4	C6	H10	109.401		C5	C6	H9	113.168
C5	C6	H10	111.754		C6	C5	H7	113.168
C6	C5	H8	111.754		H7	C5	H8	109.842
H9	C6	H10	109.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability