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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-341.609631
Energy at 298.15K
HF Energy	-340.611318
Nuclear repulsion energy	245.463044

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 MP2/6-311G**

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	2955	56.32
2	A1	1939	1842	559.27
3	A1	1574	1496	2.49
4	A1	1418	1348	0.87
5	A1	1227	1166	239.09
6	A1	977	928	13.92
7	A1	835	793	43.73
8	A1	724	687	0.14
9	A2	3149	2993	0.00
10	A2	1267	1204	0.00
11	A2	1184	1125	0.00
12	A2	206i	196i	0.00
13	B1	3172	3014	43.28
14	B1	1292	1228	1.99
15	B1	869	826	1.02
16	B1	760	722	21.03
17	B1	130	123	2.25
18	B2	3103	2948	25.05
19	B2	1561	1483	3.82
20	B2	1428	1357	15.87
21	B2	1219	1158	5.39
22	B2	1045	993	322.94
23	B2	753	716	2.45
24	B2	514	488	0.03

Unscaled Zero Point Vibrational Energy (zpe) 16520.2 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 15697.5 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 MP2/6-311G**

A	B	C
0.26204	0.12843	0.08910

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

Geometric Data calculated at MP2/6-311G**

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	2.050
O3	0.000	1.134	0.058
O4	0.000	-1.134	0.058
C5	0.000	0.775	-1.286
C6	0.000	-0.775	-1.286
H7	-0.890	1.182	-1.770
H8	0.890	1.182	-1.770
H9	0.890	-1.182	-1.770
H10	-0.890	-1.182	-1.770

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1851	1.3913	1.3913	2.2861	2.2861	3.0221	3.0221	3.0221	3.0221
O2	1.1851		2.2917	2.2917	3.4247	3.4247	4.0967	4.0967	4.0967	4.0967
O3	1.3913	2.2917		2.2672	1.3913	2.3340	2.0342	2.0342	3.0818	3.0818
O4	1.3913	2.2917	2.2672		2.3340	1.3913	3.0818	3.0818	2.0342	2.0342
C5	2.2861	3.4247	1.3913	2.3340		1.5490	1.0924	1.0924	2.2035	2.2035
C6	2.2861	3.4247	2.3340	1.3913	1.5490		2.2035	2.2035	1.0924	1.0924
H7	3.0221	4.0967	2.0342	3.0818	1.0924	2.2035		1.7808	2.9597	2.3640
H8	3.0221	4.0967	2.0342	3.0818	1.0924	2.2035	1.7808		2.3640	2.9597
H9	3.0221	4.0967	3.0818	2.0342	2.2035	1.0924	2.9597	2.3640		1.7808
H10	3.0221	4.0967	3.0818	2.0342	2.2035	1.0924	2.3640	2.9597	1.7808

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.481		C1	O4	C6	110.481
O2	C1	O3	125.437		O2	C1	O4	125.437
O3	C1	O4	109.127		O3	C5	C6	104.956
O3	C5	H7	109.386		O3	C5	H8	109.386
O4	C6	C5	104.956		O4	C6	H9	109.386
O4	C6	H10	109.386		C5	C6	H9	111.902
C5	C6	H10	111.902		C6	C5	H7	111.902
C6	C5	H8	111.902		H7	C5	H8	109.198
H9	C6	H10	109.198

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-341.611542
Energy at 298.15K	-341.618043
HF Energy	-340.611360
Nuclear repulsion energy	246.353627

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 MP2/6-311G**

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	3176	3018	14.95
2	A	3088	2934	29.20
3	A	1941	1844	536.20
4	A	1559	1481	3.34
5	A	1431	1360	8.82
6	A	1279	1215	16.01
7	A	1225	1164	149.94
8	A	1167	1109	58.77
9	A	978	930	4.72
10	A	830	788	48.55
11	A	720	685	0.36
12	A	196	186	0.87
13	B	3187	3028	25.08
14	B	3092	2938	47.08
15	B	1552	1475	5.59
16	B	1419	1349	12.38
17	B	1297	1232	7.22
18	B	1188	1129	5.45
19	B	1041	989	278.76
20	B	922	876	21.37
21	B	776	737	22.73
22	B	672	639	1.68
23	B	514	488	0.12
24	B	149	142	2.00

Unscaled Zero Point Vibrational Energy (zpe) 16698.3 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 15866.7 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 MP2/6-311G**

A	B	C
0.26433	0.12916	0.09098

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

Geometric Data calculated at MP2/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.857
O2	0.000	0.000	2.042
O3	0.000	1.133	0.042
O4	0.000	-1.133	0.042
C5	0.238	0.726	-1.271
C6	-0.238	-0.726	-1.271
H7	-0.321	1.364	-1.956
H8	1.309	0.793	-1.492
H9	0.321	-1.364	-1.956
H10	-1.309	-0.793	-1.492

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1849	1.3957	1.3957	2.2614	2.2614	3.1425	2.8039	3.1425	2.8039
O2	1.1849		2.2984	2.2984	3.4002	3.4002	4.2361	3.8514	4.2361	3.8514
O3	1.3957	2.2984		2.2663	1.3957	2.2889	2.0367	2.0457	3.2143	2.7890
O4	1.3957	2.2984	2.2663		2.2889	1.3957	3.2143	2.7890	2.0367	2.0457
C5	2.2614	3.4002	1.3957	2.2889		1.5285	1.0902	1.0956	2.2011	2.1798
C6	2.2614	3.4002	2.2889	1.3957	1.5285		2.2011	2.1798	1.0902	1.0956
H7	3.1425	4.2361	2.0367	3.2143	1.0902	2.2011		1.7888	2.8030	2.4175
H8	2.8039	3.8514	2.0457	2.7890	1.0956	2.1798	1.7888		2.4175	3.0614
H9	3.1425	4.2361	3.2143	2.0367	2.2011	1.0902	2.8030	2.4175		1.7888
H10	2.8039	3.8514	2.7890	2.0457	2.1798	1.0956	2.4175	3.0614	1.7888

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.220		C1	O4	C6	108.220
O2	C1	O3	125.717		O2	C1	O4	125.717
O3	C1	O4	108.565		O3	C5	C6	102.935
O3	C5	H7	109.417		O3	C5	H8	109.809
O4	C6	C5	102.935		O4	C6	H9	109.417
O4	C6	H10	109.809		C5	C6	H9	113.334
C5	C6	H10	111.266		C6	C5	H7	113.334
C6	C5	H8	111.266		H7	C5	H8	109.850
H9	C6	H10	109.850

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability