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

Energy calculated at QCISD/cc-pVTZ

	hartrees
Energy at 0K	-341.847635
Energy at 298.15K
HF Energy	-340.655702
Nuclear repulsion energy	246.276750

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/cc-pVTZ

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	2952	58.66
2	A1	1954	1867	616.91
3	A1	1577	1507	2.81
4	A1	1426	1363	1.11
5	A1	1249	1194	243.53
6	A1	977	933	13.51
7	A1	847	809	39.83
8	A1	737	704	0.63
9	A2	3114	2976	0.00
10	A2	1280	1223	0.00
11	A2	1192	1139	0.00
12	A2	183i	175i	0.00
13	B1	3137	2998	41.48
14	B1	1295	1237	2.45
15	B1	870	831	1.17
16	B1	784	749	23.80
17	B1	132	126	1.63
18	B2	3081	2944	22.92
19	B2	1563	1493	4.26
20	B2	1440	1376	16.12
21	B2	1232	1177	7.37
22	B2	1084	1036	289.72
23	B2	765	731	0.74
24	B2	519	496	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16580.2 cm^-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 15842.3 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 QCISD/cc-pVTZ

A	B	C
0.26385	0.12926	0.08967

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

Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.863
O2	0.000	0.000	2.043
O3	0.000	1.129	0.058
O4	0.000	-1.129	0.058
C5	0.000	0.772	-1.282
C6	0.000	-0.772	-1.282
H7	-0.885	1.181	-1.767
H8	0.885	1.181	-1.767
H9	0.885	-1.181	-1.767
H10	-0.885	-1.181	-1.767

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1803	1.3865	1.3865	2.2794	2.2794	3.0154	3.0154	3.0154	3.0154
O2	1.1803		2.2836	2.2836	3.4133	3.4133	4.0857	4.0857	4.0857	4.0857
O3	1.3865	2.2836		2.2583	1.3865	2.3263	2.0290	2.0290	3.0742	3.0742
O4	1.3865	2.2836	2.2583		2.3263	1.3865	3.0742	3.0742	2.0290	2.0290
C5	2.2794	3.4133	1.3865	2.3263		1.5450	1.0890	1.0890	2.1989	2.1989
C6	2.2794	3.4133	2.3263	1.3865	1.5450		2.1989	2.1989	1.0890	1.0890
H7	3.0154	4.0857	2.0290	3.0742	1.0890	2.1989		1.7708	2.9520	2.3619
H8	3.0154	4.0857	2.0290	3.0742	1.0890	2.1989	1.7708		2.3619	2.9520
H9	3.0154	4.0857	3.0742	2.0290	2.1989	1.0890	2.9520	2.3619		1.7708
H10	3.0154	4.0857	3.0742	2.0290	2.1989	1.0890	2.3619	2.9520	1.7708

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.568		C1	O4	C6	110.568
O2	C1	O3	125.474		O2	C1	O4	125.474
O3	C1	O4	109.052		O3	C5	C6	104.906
O3	C5	H7	109.506		O3	C5	H8	109.506
O4	C6	C5	104.906		O4	C6	H9	109.506
O4	C6	H10	109.506		C5	C6	H9	112.027
C5	C6	H10	112.027		C6	C5	H7	112.027
C6	C5	H8	112.027		H7	C5	H8	108.783
H9	C6	H10	108.783

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVTZ

	hartrees
Energy at 0K	-341.848423
Energy at 298.15K	-341.854854
HF Energy	-340.655781
Nuclear repulsion energy	246.846013

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/cc-pVTZ

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	3141	3001	18.05
2	A	3067	2930	31.13
3	A	1957	1870	601.38
4	A	1563	1494	3.12
5	A	1431	1367	6.19
6	A	1284	1227	16.30
7	A	1244	1188	182.53
8	A	1178	1126	35.81
9	A	977	933	6.27
10	A	843	805	43.09
11	A	733	700	0.86
12	A	131	126	0.45
13	B	3151	3011	25.34
14	B	3070	2934	42.57
15	B	1554	1485	5.10
16	B	1431	1367	13.85
17	B	1296	1238	5.97
18	B	1209	1155	6.64
19	B	1078	1030	272.65
20	B	915	874	5.75
21	B	791	756	24.30
22	B	695	664	0.79
23	B	519	496	0.02
24	B	142	136	1.47

Unscaled Zero Point Vibrational Energy (zpe) 16699.4 cm^-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 15956.3 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 QCISD/cc-pVTZ

A	B	C
0.26537	0.12971	0.09092

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

Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.858
O2	0.000	0.000	2.038
O3	0.000	1.129	0.048
O4	0.000	-1.129	0.048
C5	0.196	0.740	-1.272
C6	-0.196	-0.740	-1.272
H7	-0.430	1.343	-1.925
H8	1.243	0.880	-1.547
H9	0.430	-1.343	-1.925
H10	-1.243	-0.880	-1.547

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1800	1.3896	1.3896	2.2635	2.2635	3.1200	2.8469	3.1200	2.8469
O2	1.1800		2.2882	2.2882	3.3974	3.3974	4.2066	3.8954	4.2066	3.8954
O3	1.3896	2.2882		2.2579	1.3896	2.2965	2.0305	2.0374	3.1918	2.8504
O4	1.3896	2.2882	2.2579		2.2965	1.3896	3.1918	2.8504	2.0305	2.0374
C5	2.2635	3.3974	1.3896	2.2965		1.5314	1.0869	1.0918	2.1957	2.1842
C6	2.2635	3.3974	2.2965	1.3896	1.5314		2.1957	2.1842	1.0869	1.0918
H7	3.1200	4.2066	2.0305	3.1918	1.0869	2.1957		1.7764	2.8201	2.3969
H8	2.8469	3.8954	2.0374	2.8504	1.0918	2.1842	1.7764		2.3969	3.0459
H9	3.1200	4.2066	3.1918	2.0305	2.1957	1.0869	2.8201	2.3969		1.7764
H10	2.8469	3.8954	2.8504	2.0374	2.1842	1.0918	2.3969	3.0459	1.7764

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	109.059		C1	O4	C6	109.059
O2	C1	O3	125.669		O2	C1	O4	125.669
O3	C1	O4	108.662		O3	C5	C6	103.558
O3	C5	H7	109.548		O3	C5	H8	109.802
O4	C6	C5	103.558		O4	C6	H9	109.548
O4	C6	H10	109.802		C5	C6	H9	112.891
C5	C6	H10	111.647		C6	C5	H7	112.891
C6	C5	H8	111.647		H7	C5	H8	109.244
H9	C6	H10	109.244

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability