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

Energy calculated at QCISD/TZVP

	hartrees
Energy at 0K	-341.667864
Energy at 298.15K
HF Energy	-340.641216
Nuclear repulsion energy	245.628107

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 QCISD/TZVP

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	3101	2963	58.36
2	A1	1945	1858	630.68
3	A1	1585	1515	3.58
4	A1	1441	1376	1.81
5	A1	1236	1180	251.06
6	A1	971	928	15.48
7	A1	835	798	45.02
8	A1	733	700	0.54
9	A2	3130	2991	0.00
10	A2	1262	1206	0.00
11	A2	1199	1145	0.00
12	A2	210i	201i	0.00
13	B1	3153	3012	45.11
14	B1	1297	1239	2.17
15	B1	871	832	1.67
16	B1	753	719	27.61
17	B1	114	109	2.62
18	B2	3093	2955	24.02
19	B2	1570	1500	3.35
20	B2	1445	1381	16.68
21	B2	1223	1169	6.20
22	B2	1064	1016	311.85
23	B2	759	726	2.69
24	B2	517	494	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16544.0 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 15804.5 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 QCISD/TZVP

A	B	C
0.26208	0.12870	0.08922

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

Geometric Data calculated at QCISD/TZVP

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	2.046
O3	0.000	1.134	0.059
O4	0.000	-1.134	0.059
C5	0.000	0.774	-1.285
C6	0.000	-0.774	-1.285
H7	-0.889	1.182	-1.769
H8	0.889	1.182	-1.769
H9	0.889	-1.182	-1.769
H10	-0.889	-1.182	-1.769

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1812	1.3913	1.3913	2.2860	2.2860	3.0210	3.0210	3.0210	3.0210
O2	1.1812		2.2883	2.2883	3.4208	3.4208	4.0921	4.0921	4.0921	4.0921
O3	1.3913	2.2883		2.2673	1.3913	2.3341	2.0330	2.0330	3.0808	3.0808
O4	1.3913	2.2883	2.2673		2.3341	1.3913	3.0808	3.0808	2.0330	2.0330
C5	2.2860	3.4208	1.3913	2.3341		1.5490	1.0906	1.0906	2.2023	2.2023
C6	2.2860	3.4208	2.3341	1.3913	1.5490		2.2023	2.2023	1.0906	1.0906
H7	3.0210	4.0921	2.0330	3.0808	1.0906	2.2023		1.7774	2.9570	2.3632
H8	3.0210	4.0921	2.0330	3.0808	1.0906	2.2023	1.7774		2.3632	2.9570
H9	3.0210	4.0921	3.0808	2.0330	2.2023	1.0906	2.9570	2.3632		1.7774
H10	3.0210	4.0921	3.0808	2.0330	2.2023	1.0906	2.3632	2.9570	1.7774

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.472		C1	O4	C6	110.472
O2	C1	O3	125.432		O2	C1	O4	125.432
O3	C1	O4	109.136		O3	C5	C6	104.960
O3	C5	H7	109.399		O3	C5	H8	109.399
O4	C6	C5	104.960		O4	C6	H9	109.399
O4	C6	H10	109.399		C5	C6	H9	111.917
C5	C6	H10	111.917		C6	C5	H7	111.917
C6	C5	H8	111.917		H7	C5	H8	109.143
H9	C6	H10	109.143

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/TZVP

	hartrees
Energy at 0K	-341.669543
Energy at 298.15K	-341.676027
HF Energy	-340.641574
Nuclear repulsion energy	246.443889

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 QCISD/TZVP

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	3160	3018	18.10
2	A	3075	2938	28.28
3	A	1950	1863	609.54
4	A	1571	1501	4.83
5	A	1448	1384	9.42
6	A	1281	1223	14.75
7	A	1234	1179	155.81
8	A	1180	1128	67.26
9	A	973	930	5.71
10	A	831	794	48.67
11	A	731	698	0.90
12	A	183	175	0.82
13	B	3169	3027	25.33
14	B	3080	2942	47.24
15	B	1560	1491	5.12
16	B	1435	1371	13.88
17	B	1303	1245	7.16
18	B	1197	1144	6.64
19	B	1058	1011	273.21
20	B	924	882	16.50
21	B	773	738	27.94
22	B	680	650	2.18
23	B	517	493	0.06
24	B	139	133	2.09

Unscaled Zero Point Vibrational Energy (zpe) 16725.6 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 15977.9 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 QCISD/TZVP

A	B	C
0.26431	0.12932	0.09091

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

Geometric Data calculated at QCISD/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.859
O2	0.000	0.000	2.040
O3	0.000	1.133	0.044
O4	0.000	-1.133	0.044
C5	0.226	0.731	-1.272
C6	-0.226	-0.731	-1.272
H7	-0.353	1.360	-1.946
H8	1.290	0.818	-1.510
H9	0.353	-1.360	-1.946
H10	-1.290	-0.818	-1.510

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1810	1.3950	1.3950	2.2642	2.2642	3.1368	2.8189	3.1368	2.8189
O2	1.1810		2.2944	2.2944	3.3992	3.3992	4.2260	3.8648	4.2260	3.8648
O3	1.3950	2.2944		2.2654	1.3950	2.2931	2.0341	2.0447	3.2090	2.8084
O4	1.3950	2.2944	2.2654		2.2931	1.3950	3.2090	2.8084	2.0341	2.0447
C5	2.2642	3.3992	1.3950	2.2931		1.5305	1.0883	1.0939	2.2002	2.1810
C6	2.2642	3.3992	2.2931	1.3950	1.5305		2.2002	2.1810	1.0883	1.0939
H7	3.1368	4.2260	2.0341	3.2090	1.0883	2.2002		1.7843	2.8093	2.4106
H8	2.8189	3.8648	2.0447	2.8084	1.0939	2.1810	1.7843		2.4106	3.0557
H9	3.1368	4.2260	3.2090	2.0341	2.2002	1.0883	2.8093	2.4106		1.7843
H10	2.8189	3.8648	2.8084	2.0447	2.1810	1.0939	2.4106	3.0557	1.7843

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.493		C1	O4	C6	108.493
O2	C1	O3	125.714		O2	C1	O4	125.714
O3	C1	O4	108.572		O3	C5	C6	103.125
O3	C5	H7	109.369		O3	C5	H8	109.889
O4	C6	C5	103.125		O4	C6	H9	109.369
O4	C6	H10	109.889		C5	C6	H9	113.226
C5	C6	H10	111.324		C6	C5	H7	113.226
C6	C5	H8	111.324		H7	C5	H8	109.702
H9	C6	H10	109.702

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability