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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-341.692364
Energy at 298.15K
HF Energy	-340.605582
Nuclear repulsion energy	245.670510

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/6-311G*

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	3116	2951	56.49
2	A1	1942	1839	562.47
3	A1	1592	1508	1.22
4	A1	1429	1353	0.75
5	A1	1231	1166	241.64
6	A1	983	931	13.07
7	A1	837	792	42.59
8	A1	726	688	0.14
9	A2	3156	2989	0.00
10	A2	1280	1212	0.00
11	A2	1194	1131	0.00
12	A2	205i	194i	0.00
13	B1	3178	3010	43.25
14	B1	1301	1232	1.47
15	B1	877	831	0.63
16	B1	763	723	21.21
17	B1	129	122	2.51
18	B2	3109	2945	25.13
19	B2	1578	1495	3.94
20	B2	1435	1359	11.19
21	B2	1223	1158	5.78
22	B2	1049	994	333.29
23	B2	756	716	2.35
24	B2	514	487	0.05

Unscaled Zero Point Vibrational Energy (zpe) 16596.2 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 15718.3 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/6-311G*

A	B	C
0.26257	0.12862	0.08924

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.864
O2	0.000	0.000	2.049
O3	0.000	1.132	0.058
O4	0.000	-1.132	0.058
C5	0.000	0.773	-1.285
C6	0.000	-0.773	-1.285
H7	-0.889	1.185	-1.767
H8	0.889	1.185	-1.767
H9	0.889	-1.185	-1.767
H10	-0.889	-1.185	-1.767

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1845	1.3901	1.3901	2.2844	2.2844	3.0197	3.0197	3.0197	3.0197
O2	1.1845		2.2905	2.2905	3.4225	3.4225	4.0933	4.0933	4.0933	4.0933
O3	1.3901	2.2905		2.2644	1.3901	2.3311	2.0304	2.0304	3.0806	3.0806
O4	1.3901	2.2905	2.2644		2.3311	1.3901	3.0806	3.0806	2.0304	2.0304
C5	2.2844	3.4225	1.3901	2.3311		1.5463	1.0918	1.0918	2.2040	2.2040
C6	2.2844	3.4225	2.3311	1.3901	1.5463		2.2040	2.2040	1.0918	1.0918
H7	3.0197	4.0933	2.0304	3.0806	1.0918	2.2040		1.7777	2.9630	2.3705
H8	3.0197	4.0933	2.0304	3.0806	1.0918	2.2040	1.7777		2.3705	2.9630
H9	3.0197	4.0933	3.0806	2.0304	2.2040	1.0918	2.9630	2.3705		1.7777
H10	3.0197	4.0933	3.0806	2.0304	2.2040	1.0918	2.3705	2.9630	1.7777

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.500		C1	O4	C6	110.500
O2	C1	O3	125.467		O2	C1	O4	125.467
O3	C1	O4	109.066		O3	C5	C6	104.967
O3	C5	H7	109.196		O3	C5	H8	109.196
O4	C6	C5	104.967		O4	C6	H9	109.196
O4	C6	H10	109.196		C5	C6	H9	112.175
C5	C6	H10	112.175		C6	C5	H7	112.175
C6	C5	H8	112.175		H7	C5	H8	109.006
H9	C6	H10	109.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-341.694209
Energy at 298.15K	-341.700701
HF Energy	-340.605556
Nuclear repulsion energy	246.550230

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/6-311G*

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	3183	3015	14.69
2	A	3094	2930	29.75
3	A	1944	1841	538.82
4	A	1575	1492	1.72
5	A	1435	1359	8.29
6	A	1287	1219	18.47
7	A	1229	1164	144.34
8	A	1174	1112	65.77
9	A	985	932	4.39
10	A	832	788	47.12
11	A	723	684	0.34
12	A	193	183	1.02
13	B	3193	3025	25.17
14	B	3098	2934	46.82
15	B	1568	1485	6.12
16	B	1424	1349	8.99
17	B	1302	1233	5.70
18	B	1192	1129	5.87
19	B	1045	990	286.87
20	B	926	877	22.59
21	B	779	738	23.15
22	B	674	639	1.36
23	B	515	487	0.18
24	B	149	141	2.25

Unscaled Zero Point Vibrational Energy (zpe) 16758.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 15872.2 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/6-311G*

A	B	C
0.26486	0.12933	0.09110

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.856
O2	0.000	0.000	2.041
O3	0.000	1.132	0.042
O4	0.000	-1.132	0.042
C5	0.237	0.725	-1.271
C6	-0.237	-0.725	-1.271
H7	-0.322	1.367	-1.951
H8	1.307	0.797	-1.492
H9	0.322	-1.367	-1.951
H10	-1.307	-0.797	-1.492

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1844	1.3945	1.3945	2.2599	2.2599	3.1393	2.8031	3.1393	2.8031
O2	1.1844		2.2972	2.2972	3.3984	3.3984	4.2319	3.8499	4.2319	3.8499
O3	1.3945	2.2972		2.2636	1.3945	2.2864	2.0326	2.0427	3.2123	2.7892
O4	1.3945	2.2972	2.2636		2.2864	1.3945	3.2123	2.7892	2.0326	2.0427
C5	2.2599	3.3984	1.3945	2.2864		1.5259	1.0895	1.0950	2.2013	2.1795
C6	2.2599	3.3984	2.2864	1.3945	1.5259		2.2013	2.1795	1.0895	1.0950
H7	3.1393	4.2319	2.0326	3.2123	1.0895	2.2013		1.7861	2.8080	2.4213
H8	2.8031	3.8499	2.0427	2.7892	1.0950	2.1795	1.7861		2.4213	3.0620
H9	3.1393	4.2319	3.2123	2.0326	2.2013	1.0895	2.8080	2.4213		1.7861
H10	2.8031	3.8499	2.7892	2.0427	2.1795	1.0950	2.4213	3.0620	1.7861

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.252		C1	O4	C6	108.252
O2	C1	O3	125.744		O2	C1	O4	125.744
O3	C1	O4	108.512		O3	C5	C6	102.962
O3	C5	H7	109.210		O3	C5	H8	109.690
O4	C6	C5	102.962		O4	C6	H9	109.210
O4	C6	H10	109.690		C5	C6	H9	113.585
C5	C6	H10	111.464		C6	C5	H7	113.585
C6	C5	H8	111.464		H7	C5	H8	109.691
H9	C6	H10	109.691

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability