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

Energy calculated at CCSD/cc-pVDZ

	hartrees
Energy at 0K	-341.518899
Energy at 298.15K
HF Energy	-340.549856
Nuclear repulsion energy	244.984327

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 CCSD/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	3089	2926	58.90
2	A1	1980	1875	612.77
3	A1	1553	1472	4.26
4	A1	1415	1341	4.50
5	A1	1250	1184	240.42
6	A1	978	927	16.58
7	A1	848	804	39.38
8	A1	734	695	0.58
9	A2	3119	2954	0.00
10	A2	1258	1192	0.00
11	A2	1178	1116	0.00
12	A2	184i	175i	0.00
13	B1	3140	2975	53.52
14	B1	1276	1209	2.18
15	B1	862	817	1.71
16	B1	776	735	24.24
17	B1	128	121	1.80
18	B2	3079	2917	30.31
19	B2	1541	1460	4.28
20	B2	1426	1351	28.98
21	B2	1231	1166	9.03
22	B2	1094	1037	290.28
23	B2	767	727	0.69
24	B2	518	491	0.06

Unscaled Zero Point Vibrational Energy (zpe) 16528.3 cm^-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 15657.3 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 CCSD/cc-pVDZ

A	B	C
0.26058	0.12819	0.08885

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

Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.865
O2	0.000	0.000	2.051
O3	0.000	1.136	0.059
O4	0.000	-1.136	0.059
C5	0.000	0.777	-1.286
C6	0.000	-0.777	-1.286
H7	-0.896	1.191	-1.780
H8	0.896	1.191	-1.780
H9	0.896	-1.191	-1.780
H10	-0.896	-1.191	-1.780

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1859	1.3924	1.3924	2.2869	2.2869	3.0360	3.0360	3.0360	3.0360
O2	1.1859		2.2926	2.2926	3.4261	3.4261	4.1107	4.1107	4.1107	4.1107
O3	1.3924	2.2926		2.2713	1.3924	2.3382	2.0467	2.0467	3.0983	3.0983
O4	1.3924	2.2926	2.2713		2.3382	1.3924	3.0983	3.0983	2.0467	2.0467
C5	2.2869	3.4261	1.3924	2.3382		1.5536	1.1038	1.1038	2.2179	2.2179
C6	2.2869	3.4261	2.3382	1.3924	1.5536		2.2179	2.2179	1.1038	1.1038
H7	3.0360	4.1107	2.0467	3.0983	1.1038	2.2179		1.7918	2.9807	2.3821
H8	3.0360	4.1107	2.0467	3.0983	1.1038	2.2179	1.7918		2.3821	2.9807
H9	3.0360	4.1107	3.0983	2.0467	2.2179	1.1038	2.9807	2.3821		1.7918
H10	3.0360	4.1107	3.0983	2.0467	2.2179	1.1038	2.3821	2.9807	1.7918

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.415		C1	O4	C6	110.415
O2	C1	O3	125.351		O2	C1	O4	125.351
O3	C1	O4	109.298		O3	C5	C6	104.936
O3	C5	H7	109.619		O3	C5	H8	109.619
O4	C6	C5	104.936		O4	C6	H9	109.619
O4	C6	H10	109.619		C5	C6	H9	112.043
C5	C6	H10	112.043		C6	C5	H7	112.043
C6	C5	H8	112.043		H7	C5	H8	108.517
H9	C6	H10	108.517

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/cc-pVDZ

	hartrees
Energy at 0K	-341.519891
Energy at 298.15K	-341.526330
HF Energy	-340.550061
Nuclear repulsion energy	245.618983

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 CCSD/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	3149	2983	19.16
2	A	3066	2905	29.96
3	A	1982	1878	594.48
4	A	1541	1460	4.71
5	A	1423	1348	12.78
6	A	1265	1199	11.31
7	A	1241	1176	188.73
8	A	1166	1104	28.25
9	A	976	925	7.01
10	A	844	800	43.23
11	A	730	692	0.77
12	A	148	140	0.57
13	B	3158	2991	32.55
14	B	3068	2906	54.69
15	B	1533	1452	5.28
16	B	1418	1343	25.73
17	B	1281	1213	6.74
18	B	1203	1139	8.20
19	B	1087	1030	271.48
20	B	915	867	4.97
21	B	785	744	25.54
22	B	690	653	1.06
23	B	518	490	0.03
24	B	141	134	1.68

Unscaled Zero Point Vibrational Energy (zpe) 16663.5 cm^-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 15785.4 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 CCSD/cc-pVDZ

A	B	C
0.26223	0.12869	0.09023

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

Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.860
O2	0.000	0.000	2.045
O3	0.000	1.135	0.048
O4	0.000	-1.135	0.048
C5	0.208	0.741	-1.275
C6	-0.208	-0.741	-1.275
H7	-0.406	1.361	-1.947
H8	1.274	0.864	-1.543
H9	0.406	-1.361	-1.947
H10	-1.274	-0.864	-1.543

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1857	1.3957	1.3957	2.2691	2.2691	3.1455	2.8540	3.1455	2.8540
O2	1.1857		2.2977	2.2977	3.4084	3.4084	4.2375	3.9051	4.2375	3.9051
O3	1.3957	2.2977		2.2705	1.3957	2.3049	2.0480	2.0565	3.2209	2.8554
O4	1.3957	2.2977	2.2705		2.3049	1.3957	3.2209	2.8554	2.0480	2.0565
C5	2.2691	3.4084	1.3957	2.3049		1.5391	1.1011	1.1068	2.2156	2.2012
C6	2.2691	3.4084	2.3049	1.3957	1.5391		2.2156	2.2012	1.1011	1.1068
H7	3.1455	4.2375	2.0480	3.2209	1.1011	2.2156		1.7981	2.8403	2.4225
H8	2.8540	3.9051	2.0565	2.8554	1.1068	2.2012	1.7981		2.4225	3.0796
H9	3.1455	4.2375	3.2209	2.0480	2.2156	1.1011	2.8403	2.4225		1.7981
H10	2.8540	3.9051	2.8554	2.0565	2.2012	1.1068	2.4225	3.0796	1.7981

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.756		C1	O4	C6	108.756
O2	C1	O3	125.574		O2	C1	O4	125.574
O3	C1	O4	108.851		O3	C5	C6	103.404
O3	C5	H7	109.654		O3	C5	H8	109.987
O4	C6	C5	103.404		O4	C6	H9	109.654
O4	C6	H10	109.987		C5	C6	H9	113.061
C5	C6	H10	111.550		C6	C5	H7	113.061
C6	C5	H8	111.550		H7	C5	H8	109.052
H9	C6	H10	109.052

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability