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

Energy calculated at CCD/aug-cc-pVDZ

	hartrees
Energy at 0K	-341.580340
Energy at 298.15K
HF Energy	-340.573744
Nuclear repulsion energy	244.421565

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 CCD/aug-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	3086	2977	62.59
2	A1	1941	1872	668.95
3	A1	1554	1498	2.24
4	A1	1411	1361	0.59
5	A1	1235	1191	244.75
6	A1	977	942	16.99
7	A1	832	802	46.46
8	A1	729	703	0.63
9	A2	3118	3008	0.00
10	A2	1259	1214	0.00
11	A2	1173	1132	0.00
12	A2	187i	180i	0.00
13	B1	3141	3030	39.85
14	B1	1274	1229	2.93
15	B1	861	831	1.23
16	B1	776	748	24.70
17	B1	129	124	1.88
18	B2	3077	2968	19.69
19	B2	1540	1486	4.07
20	B2	1415	1365	17.78
21	B2	1218	1175	8.41
22	B2	1068	1030	289.84
23	B2	758	731	1.31
24	B2	511	493	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16447.7 cm^-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 15863.8 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 CCD/aug-cc-pVDZ

A	B	C
0.25976	0.12740	0.08838

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

Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.870
O2	0.000	0.000	2.057
O3	0.000	1.138	0.059
O4	0.000	-1.138	0.059
C5	0.000	0.778	-1.292
C6	0.000	-0.778	-1.292
H7	-0.897	1.192	-1.778
H8	0.897	1.192	-1.778
H9	0.897	-1.192	-1.778
H10	-0.897	-1.192	-1.778

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1874	1.3973	1.3973	2.2967	2.2967	3.0391	3.0391	3.0391	3.0391
O2	1.1874		2.2997	2.2997	3.4376	3.4376	4.1150	4.1150	4.1150	4.1150
O3	1.3973	2.2997		2.2756	1.3973	2.3433	2.0446	2.0446	3.0996	3.0996
O4	1.3973	2.2997	2.2756		2.3433	1.3973	3.0996	3.0996	2.0446	2.0446
C5	2.2967	3.4376	1.3973	2.3433		1.5550	1.1014	1.1014	2.2185	2.2185
C6	2.2967	3.4376	2.3433	1.3973	1.5550		2.2185	2.2185	1.1014	1.1014
H7	3.0391	4.1150	2.0446	3.0996	1.1014	2.2185		1.7937	2.9841	2.3848
H8	3.0391	4.1150	2.0446	3.0996	1.1014	2.2185	1.7937		2.3848	2.9841
H9	3.0391	4.1150	3.0996	2.0446	2.2185	1.1014	2.9841	2.3848		1.7937
H10	3.0391	4.1150	3.0996	2.0446	2.2185	1.1014	2.3848	2.9841	1.7937

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.539		C1	O4	C6	110.539
O2	C1	O3	125.482		O2	C1	O4	125.482
O3	C1	O4	109.036		O3	C5	C6	104.943
O3	C5	H7	109.245		O3	C5	H8	109.245
O4	C6	C5	104.943		O4	C6	H9	109.245
O4	C6	H10	109.245		C5	C6	H9	112.130
C5	C6	H10	112.130		C6	C5	H7	112.130
C6	C5	H8	112.130		H7	C5	H8	109.027
H9	C6	H10	109.027

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/aug-cc-pVDZ

	hartrees
Energy at 0K	-341.581256
Energy at 298.15K	-341.587669
HF Energy	-340.574025
Nuclear repulsion energy	245.012710

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 CCD/aug-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	3143	3031	16.27
2	A	3067	2958	35.61
3	A	1945	1876	650.75
4	A	1541	1486	2.54
5	A	1416	1365	5.63
6	A	1263	1218	14.72
7	A	1228	1185	188.24
8	A	1161	1119	35.06
9	A	974	939	7.41
10	A	828	798	49.76
11	A	725	699	0.92
12	A	141	136	0.53
13	B	3154	3042	25.25
14	B	3069	2960	38.64
15	B	1531	1477	5.11
16	B	1407	1357	15.12
17	B	1276	1230	6.76
18	B	1193	1151	7.74
19	B	1061	1024	270.86
20	B	904	872	8.31
21	B	784	756	24.95
22	B	689	664	1.01
23	B	511	493	0.02
24	B	141	136	1.63

Unscaled Zero Point Vibrational Energy (zpe) 16574.9 cm^-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 15986.5 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 CCD/aug-cc-pVDZ

A	B	C
0.26128	0.12788	0.08967

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

Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.864
O2	0.000	0.000	2.051
O3	0.000	1.138	0.048
O4	0.000	-1.138	0.048
C5	0.202	0.744	-1.281
C6	-0.202	-0.744	-1.281
H7	-0.425	1.359	-1.942
H8	1.264	0.879	-1.550
H9	0.425	-1.359	-1.942
H10	-1.264	-0.879	-1.550

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1871	1.4005	1.4005	2.2798	2.2798	3.1470	2.8640	3.1470	2.8640
O2	1.1871		2.3044	2.3044	3.4206	3.4206	4.2397	3.9172	4.2397	3.9172
O3	1.4005	2.3044		2.2752	1.4005	2.3120	2.0463	2.0539	3.2206	2.8668
O4	1.4005	2.3044	2.2752		2.3120	1.4005	3.2206	2.8668	2.0463	2.0539
C5	2.2798	3.4206	1.4005	2.3120		1.5413	1.0993	1.1041	2.2155	2.2037
C6	2.2798	3.4206	2.3120	1.4005	1.5413		2.2155	2.2037	1.0993	1.1041
H7	3.1470	4.2397	2.0463	3.2206	1.0993	2.2155		1.7992	2.8482	2.4225
H8	2.8640	3.9172	2.0539	2.8668	1.1041	2.2037	1.7992		2.4225	3.0798
H9	3.1470	4.2397	3.2206	2.0463	2.2155	1.0993	2.8482	2.4225		1.7992
H10	2.8640	3.9172	2.8668	2.0539	2.2037	1.1041	2.4225	3.0798	1.7992

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.959		C1	O4	C6	108.959
O2	C1	O3	125.682		O2	C1	O4	125.682
O3	C1	O4	108.635		O3	C5	C6	103.506
O3	C5	H7	109.289		O3	C5	H8	109.614
O4	C6	C5	103.506		O4	C6	H9	109.289
O4	C6	H10	109.614		C5	C6	H9	113.002
C5	C6	H10	111.759		C6	C5	H7	113.002
C6	C5	H8	111.759		H7	C5	H8	109.479
H9	C6	H10	109.479

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability