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

Energy calculated at CCSD/aug-cc-pVDZ

	hartrees
Energy at 0K	-341.590633
Energy at 298.15K
HF Energy	-340.572989
Nuclear repulsion energy	244.036742

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/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	3081	2968	63.32
2	A1	1919	1849	649.29
3	A1	1550	1493	2.23
4	A1	1406	1355	0.63
5	A1	1221	1176	237.79
6	A1	973	938	17.33
7	A1	822	792	44.47
8	A1	724	697	0.56
9	A2	3111	2997	0.00
10	A2	1256	1210	0.00
11	A2	1170	1127	0.00
12	A2	189i	182i	0.00
13	B1	3134	3020	40.89
14	B1	1270	1223	2.80
15	B1	859	828	1.20
16	B1	768	740	23.73
17	B1	128	124	1.88
18	B2	3071	2958	20.38
19	B2	1536	1480	3.51
20	B2	1409	1357	16.85
21	B2	1204	1160	6.54
22	B2	1058	1019	285.82
23	B2	753	725	1.61
24	B2	506	487	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16369.9 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 15770.8 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 CCSD/aug-cc-pVDZ

A	B	C
0.25907	0.12696	0.08809

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

Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.871
O2	0.000	0.000	2.061
O3	0.000	1.140	0.058
O4	0.000	-1.140	0.058
C5	0.000	0.778	-1.294
C6	0.000	-0.778	-1.294
H7	-0.897	1.193	-1.780
H8	0.897	1.193	-1.780
H9	0.897	-1.193	-1.780
H10	-0.897	-1.193	-1.780

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1900	1.4000	1.4000	2.3003	2.3003	3.0420	3.0420	3.0420	3.0420
O2	1.1900		2.3044	2.3044	3.4438	3.4438	4.1205	4.1205	4.1205	4.1205
O3	1.4000	2.3044		2.2801	1.4000	2.3465	2.0461	2.0461	3.1025	3.1025
O4	1.4000	2.3044	2.2801		2.3465	1.4000	3.1025	3.1025	2.0461	2.0461
C5	2.3003	3.4438	1.4000	2.3465		1.5552	1.1017	1.1017	2.2189	2.2189
C6	2.3003	3.4438	2.3465	1.4000	1.5552		2.2189	2.2189	1.1017	1.1017
H7	3.0420	4.1205	2.0461	3.1025	1.1017	2.2189		1.7949	2.9852	2.3854
H8	3.0420	4.1205	2.0461	3.1025	1.1017	2.2189	1.7949		2.3854	2.9852
H9	3.0420	4.1205	3.1025	2.0461	2.2189	1.1017	2.9852	2.3854		1.7949
H10	3.0420	4.1205	3.1025	2.0461	2.2189	1.1017	2.3854	2.9852	1.7949

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.476		C1	O4	C6	110.476
O2	C1	O3	125.481		O2	C1	O4	125.481
O3	C1	O4	109.039		O3	C5	C6	105.004
O3	C5	H7	109.169		O3	C5	H8	109.169
O4	C6	C5	105.004		O4	C6	H9	109.169
O4	C6	H10	109.169		C5	C6	H9	112.134
C5	C6	H10	112.134		C6	C5	H7	112.134
C6	C5	H8	112.134		H7	C5	H8	109.100
H9	C6	H10	109.100

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/aug-cc-pVDZ

	hartrees
Energy at 0K	-341.591642
Energy at 298.15K	-341.598042
HF Energy	-340.573230
Nuclear repulsion energy	244.655182

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/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	3137	3022	17.00
2	A	3061	2948	35.18
3	A	1923	1852	631.21
4	A	1536	1480	2.47
5	A	1411	1359	5.75
6	A	1259	1213	13.08
7	A	1216	1172	174.04
8	A	1156	1114	44.14
9	A	971	935	7.71
10	A	817	788	47.57
11	A	720	693	0.87
12	A	147	142	0.54
13	B	3148	3033	25.51
14	B	3062	2950	40.30
15	B	1527	1471	4.57
16	B	1400	1349	14.13
17	B	1270	1224	6.80
18	B	1179	1136	6.34
19	B	1052	1014	264.10
20	B	901	868	10.01
21	B	777	748	23.93
22	B	683	658	1.05
23	B	506	487	0.03
24	B	141	135	1.61

Unscaled Zero Point Vibrational Energy (zpe) 16499.0 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 15895.2 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 CCSD/aug-cc-pVDZ

A	B	C
0.26063	0.12746	0.08943

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

Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.865
O2	0.000	0.000	2.055
O3	0.000	1.140	0.047
O4	0.000	-1.140	0.047
C5	0.207	0.742	-1.283
C6	-0.207	-0.742	-1.283
H7	-0.413	1.362	-1.947
H8	1.272	0.870	-1.546
H9	0.413	-1.362	-1.947
H10	-1.272	-0.870	-1.546

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1898	1.4034	1.4034	2.2824	2.2824	3.1517	2.8615	3.1517	2.8615
O2	1.1898		2.3093	2.3093	3.4260	3.4260	4.2474	3.9167	4.2474	3.9167
O3	1.4034	2.3093		2.2797	1.4034	2.3137	2.0479	2.0558	3.2254	2.8625
O4	1.4034	2.3093	2.2797		2.3137	1.4034	3.2254	2.8625	2.0479	2.0558
C5	2.2824	3.4260	1.4034	2.3137		1.5409	1.0995	1.1044	2.2158	2.2036
C6	2.2824	3.4260	2.3137	1.4034	1.5409		2.2158	2.2036	1.0995	1.1044
H7	3.1517	4.2474	2.0479	3.2254	1.0995	2.2158		1.8007	2.8463	2.4249
H8	2.8615	3.9167	2.0558	2.8625	1.1044	2.2036	1.8007		2.4249	3.0823
H9	3.1517	4.2474	3.2254	2.0479	2.2158	1.0995	2.8463	2.4249		1.8007
H10	2.8615	3.9167	2.8625	2.0558	2.2036	1.1044	2.4249	3.0823	1.8007

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.819		C1	O4	C6	108.819
O2	C1	O3	125.686		O2	C1	O4	125.686
O3	C1	O4	108.628		O3	C5	C6	103.496
O3	C5	H7	109.208		O3	C5	H8	109.549
O4	C6	C5	103.496		O4	C6	H9	109.208
O4	C6	H10	109.549		C5	C6	H9	113.043
C5	C6	H10	111.758		C6	C5	H7	113.043
C6	C5	H8	111.758		H7	C5	H8	109.579
H9	C6	H10	109.579

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability