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

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-341.829263
Energy at 298.15K
HF Energy	-340.654648
Nuclear repulsion energy	245.744090

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 MP2/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	3110	2953	56.34
2	A1	1921	1824	565.18
3	A1	1570	1491	2.11
4	A1	1408	1337	0.13
5	A1	1220	1158	239.77
6	A1	976	927	12.95
7	A1	832	790	44.10
8	A1	725	689	0.13
9	A2	3148	2989	0.00
10	A2	1274	1209	0.00
11	A2	1182	1123	0.00
12	A2	186i	177i	0.00
13	B1	3170	3010	32.01
14	B1	1288	1223	1.94
15	B1	869	825	0.62
16	B1	767	728	18.97
17	B1	139	132	1.83
18	B2	3103	2946	19.82
19	B2	1555	1476	4.35
20	B2	1423	1351	12.85
21	B2	1210	1149	5.75
22	B2	1047	994	301.08
23	B2	751	714	1.65
24	B2	512	486	0.12

Unscaled Zero Point Vibrational Energy (zpe) 16505.6 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 15672.1 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 MP2/cc-pVTZ

A	B	C
0.26312	0.12855	0.08925

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.864
O2	0.000	0.000	2.050
O3	0.000	1.132	0.057
O4	0.000	-1.132	0.057
C5	0.000	0.772	-1.285
C6	0.000	-0.772	-1.285
H7	-0.885	1.179	-1.769
H8	0.885	1.179	-1.769
H9	0.885	-1.179	-1.769
H10	-0.885	-1.179	-1.769

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1855	1.3904	1.3904	2.2839	2.2839	3.0175	3.0175	3.0175	3.0175
O2	1.1855		2.2917	2.2917	3.4233	3.4233	4.0931	4.0931	4.0931	4.0931
O3	1.3904	2.2917		2.2646	1.3904	2.3298	2.0297	2.0297	3.0758	3.0758
O4	1.3904	2.2917	2.2646		2.3298	1.3904	3.0758	3.0758	2.0297	2.0297
C5	2.2839	3.4233	1.3904	2.3298		1.5433	1.0877	1.0877	2.1961	2.1961
C6	2.2839	3.4233	2.3298	1.3904	1.5433		2.1961	2.1961	1.0877	1.0877
H7	3.0175	4.0931	2.0297	3.0758	1.0877	2.1961		1.7704	2.9489	2.3584
H8	3.0175	4.0931	2.0297	3.0758	1.0877	2.1961	1.7704		2.3584	2.9489
H9	3.0175	4.0931	3.0758	2.0297	2.1961	1.0877	2.9489	2.3584		1.7704
H10	3.0175	4.0931	3.0758	2.0297	2.1961	1.0877	2.3584	2.9489	1.7704

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.438		C1	O4	C6	110.438
O2	C1	O3	125.473		O2	C1	O4	125.473
O3	C1	O4	109.054		O3	C5	C6	105.035
O3	C5	H7	109.378		O3	C5	H8	109.378
O4	C6	C5	105.035		O4	C6	H9	109.378
O4	C6	H10	109.378		C5	C6	H9	112.006
C5	C6	H10	112.006		C6	C5	H7	112.006
C6	C5	H8	112.006		H7	C5	H8	108.940
H9	C6	H10	108.940

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-341.830338
Energy at 298.15K	-341.836773
HF Energy	-340.654544
Nuclear repulsion energy	246.410553

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 MP2/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	3171	3011	12.94
2	A	3088	2932	32.64
3	A	1923	1826	547.42
4	A	1553	1475	2.46
5	A	1414	1342	4.58
6	A	1277	1213	18.00
7	A	1218	1156	156.08
8	A	1164	1105	56.84
9	A	977	928	5.86
10	A	827	785	48.04
11	A	721	685	0.30
12	A	154	146	0.50
13	B	3182	3022	19.16
14	B	3093	2936	36.77
15	B	1545	1467	5.48
16	B	1413	1341	10.36
17	B	1287	1222	5.10
18	B	1185	1125	5.12
19	B	1040	987	275.52
20	B	911	865	12.14
21	B	775	736	19.45
22	B	677	643	0.90
23	B	512	486	0.25
24	B	149	141	1.64

Unscaled Zero Point Vibrational Energy (zpe) 16626.8 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 15787.1 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 MP2/cc-pVTZ

A	B	C
0.26488	0.12909	0.09069

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

Geometric Data calculated at MP2/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	2.044
O3	0.000	1.132	0.045
O4	0.000	-1.132	0.045
C5	0.211	0.734	-1.274
C6	-0.211	-0.734	-1.274
H7	-0.391	1.348	-1.937
H8	1.265	0.848	-1.529
H9	0.391	-1.348	-1.937
H10	-1.265	-0.848	-1.529

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1853	1.3941	1.3941	2.2650	2.2650	3.1279	2.8321	3.1279	2.8321
O2	1.1853		2.2971	2.2971	3.4045	3.4045	4.2208	3.8840	4.2208	3.8840
O3	1.3941	2.2971		2.2645	1.3941	2.2949	2.0317	2.0394	3.1987	2.8287
O4	1.3941	2.2971	2.2645		2.2949	1.3941	3.1987	2.8287	2.0317	2.0394
C5	2.2650	3.4045	1.3941	2.2949		1.5268	1.0857	1.0907	2.1919	2.1786
C6	2.2650	3.4045	2.2949	1.3941	1.5268		2.1919	2.1786	1.0857	1.0907
H7	3.1279	4.2208	2.0317	3.1987	1.0857	2.1919		1.7771	2.8066	2.3987
H8	2.8321	3.8840	2.0394	2.8287	1.0907	2.1786	1.7771		2.3987	3.0464
H9	3.1279	4.2208	3.1987	2.0317	2.1919	1.0857	2.8066	2.3987		1.7771
H10	2.8321	3.8840	2.8287	2.0394	2.1786	1.0907	2.3987	3.0464	1.7771

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.654		C1	O4	C6	108.654
O2	C1	O3	125.691		O2	C1	O4	125.691
O3	C1	O4	108.619		O3	C5	C6	103.472
O3	C5	H7	109.407		O3	C5	H8	109.723
O4	C6	C5	103.472		O4	C6	H9	109.407
O4	C6	H10	109.723		C5	C6	H9	112.984
C5	C6	H10	111.595		C6	C5	H7	112.984
C6	C5	H8	111.595		H7	C5	H8	109.479
H9	C6	H10	109.479

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability