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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-341.485752
Energy at 298.15K
HF Energy	-340.530180
Nuclear repulsion energy	244.832830

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/6-31G**

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	3154	2947	52.36
2	A1	1948	1820	522.43
3	A1	1609	1503	5.17
4	A1	1436	1342	2.38
5	A1	1227	1147	232.95
6	A1	986	922	13.97
7	A1	835	780	40.52
8	A1	726	678	0.05
9	A2	3200	2990	0.00
10	A2	1284	1200	0.00
11	A2	1197	1118	0.00
12	A2	198i	185i	0.00
13	B1	3220	3008	41.81
14	B1	1297	1212	1.09
15	B1	887	829	1.20
16	B1	749	700	23.32
17	B1	141	131	2.40
18	B2	3148	2941	23.29
19	B2	1594	1489	1.36
20	B2	1443	1348	15.82
21	B2	1220	1140	12.62
22	B2	1058	989	315.98
23	B2	755	705	0.98
24	B2	504	471	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16708.3 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 15612.3 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 MP2=FULL/6-31G**

A	B	C
0.26212	0.12725	0.08850

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.868
O2	0.000	0.000	2.062
O3	0.000	1.135	0.056
O4	0.000	-1.135	0.056
C5	0.000	0.772	-1.292
C6	0.000	-0.772	-1.292
H7	-0.885	1.183	-1.774
H8	0.885	1.183	-1.774
H9	0.885	-1.183	-1.774
H10	-0.885	-1.183	-1.774

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1943	1.3954	1.3954	2.2935	2.2935	3.0268	3.0268	3.0268	3.0268
O2	1.1943		2.3050	2.3050	3.4416	3.4416	4.1107	4.1107	4.1107	4.1107
O3	1.3954	2.3050		2.2696	1.3954	2.3352	2.0332	2.0332	3.0827	3.0827
O4	1.3954	2.3050	2.2696		2.3352	1.3954	3.0827	3.0827	2.0332	2.0332
C5	2.2935	3.4416	1.3954	2.3352		1.5447	1.0884	1.0884	2.1997	2.1997
C6	2.2935	3.4416	2.3352	1.3954	1.5447		2.1997	2.1997	1.0884	1.0884
H7	3.0268	4.1107	2.0332	3.0827	1.0884	2.1997		1.7703	2.9547	2.3656
H8	3.0268	4.1107	2.0332	3.0827	1.0884	2.1997	1.7703		2.3656	2.9547
H9	3.0268	4.1107	3.0827	2.0332	2.1997	1.0884	2.9547	2.3656		1.7703
H10	3.0268	4.1107	3.0827	2.0332	2.1997	1.0884	2.3656	2.9547	1.7703

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.530		C1	O4	C6	110.530
O2	C1	O3	125.585		O2	C1	O4	125.585
O3	C1	O4	108.830		O3	C5	C6	105.055
O3	C5	H7	109.264		O3	C5	H8	109.264
O4	C6	C5	105.055		O4	C6	H9	109.264
O4	C6	H10	109.264		C5	C6	H9	112.155
C5	C6	H10	112.155		C6	C5	H7	112.155
C6	C5	H8	112.155		H7	C5	H8	108.839
H9	C6	H10	108.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-341.487314
Energy at 298.15K	-341.493780
HF Energy	-340.530160
Nuclear repulsion energy	245.622228

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/6-31G**

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	3223	3012	11.82
2	A	3136	2930	29.88
3	A	1949	1821	501.01
4	A	1592	1487	5.21
5	A	1444	1349	10.47
6	A	1290	1206	15.74
7	A	1227	1147	123.94
8	A	1177	1100	79.59
9	A	989	924	6.14
10	A	830	775	45.20
11	A	721	674	0.15
12	A	179	168	0.89
13	B	3234	3021	26.06
14	B	3139	2933	40.85
15	B	1584	1480	2.40
16	B	1435	1341	13.02
17	B	1297	1212	4.07
18	B	1190	1112	9.46
19	B	1053	984	282.87
20	B	931	870	15.42
21	B	765	715	24.73
22	B	680	635	1.37
23	B	505	471	0.08
24	B	154	144	2.12

Unscaled Zero Point Vibrational Energy (zpe) 16860.6 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 15754.6 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 MP2=FULL/6-31G**

A	B	C
0.26412	0.12789	0.09020

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.861
O2	0.000	0.000	2.055
O3	0.000	1.135	0.041
O4	0.000	-1.135	0.041
C5	0.230	0.727	-1.278
C6	-0.230	-0.727	-1.278
H7	-0.341	1.360	-1.952
H8	1.292	0.813	-1.511
H9	0.341	-1.360	-1.952
H10	-1.292	-0.813	-1.511

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1942	1.3998	1.3998	2.2708	2.2708	3.1427	2.8210	3.1427	2.8210
O2	1.1942		2.3114	2.3114	3.4192	3.4192	4.2450	3.8794	4.2450	3.8794
O3	1.3998	2.3114		2.2696	1.3998	2.2938	2.0345	2.0455	3.2114	2.8062
O4	1.3998	2.3114	2.2696		2.2938	1.3998	3.2114	2.8062	2.0345	2.0455
C5	2.2708	3.4192	1.3998	2.2938		1.5258	1.0861	1.0912	2.1964	2.1782
C6	2.2708	3.4192	2.2938	1.3998	1.5258		2.1964	2.1782	1.0861	1.0912
H7	3.1427	4.2450	2.0345	3.2114	1.0861	2.1964		1.7777	2.8042	2.4129
H8	2.8210	3.8794	2.0455	2.8062	1.0912	2.1782	1.7777		2.4129	3.0537
H9	3.1427	4.2450	3.2114	2.0345	2.1964	1.0861	2.8042	2.4129		1.7777
H10	2.8210	3.8794	2.8062	2.0455	2.1782	1.0912	2.4129	3.0537	1.7777

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.416		C1	O4	C6	108.416
O2	C1	O3	125.835		O2	C1	O4	125.835
O3	C1	O4	108.329		O3	C5	C6	103.181
O3	C5	H7	109.209		O3	C5	H8	109.785
O4	C6	C5	103.181		O4	C6	H9	109.209
O4	C6	H10	109.785		C5	C6	H9	113.401
C5	C6	H10	111.599		C6	C5	H7	113.401
C6	C5	H8	111.599		H7	C5	H8	109.462
H9	C6	H10	109.462

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability