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

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-339.160840
Energy at 298.15K
HF Energy	-338.617906
Nuclear repulsion energy	241.478133

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 CID/3-21G

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	3186	2968	29.12
2	A1	1992	1856	529.99
3	A1	1658	1544	3.69
4	A1	1440	1342	0.37
5	A1	1195	1113	219.59
6	A1	925	862	8.62
7	A1	809	753	36.07
8	A1	731	681	2.12
9	A2	3214	2994	0.00
10	A2	1323	1232	0.00
11	A2	1198	1116	0.00
12	A2	173i	161i	0.00
13	B1	3237	3016	39.05
14	B1	1310	1220	0.76
15	B1	905	843	1.85
16	B1	759	708	43.12
17	B1	108	100	5.04
18	B2	3175	2958	23.40
19	B2	1643	1531	1.15
20	B2	1471	1371	0.86
21	B2	1200	1118	8.12
22	B2	1009	940	307.43
23	B2	765	712	0.17
24	B2	513	478	0.10

Unscaled Zero Point Vibrational Energy (zpe) 16794.9 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 15646.1 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 CID/3-21G

A	B	C
0.25468	0.12361	0.08592

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

Geometric Data calculated at CID/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.894
O2	0.000	0.000	2.084
O3	0.000	1.152	0.059
O4	0.000	-1.152	0.059
C5	0.000	0.787	-1.316
C6	0.000	-0.787	-1.316
H7	-0.889	1.187	-1.797
H8	0.889	1.187	-1.797
H9	0.889	-1.187	-1.797
H10	-0.889	-1.187	-1.797

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1895	1.4228	1.4228	2.3466	2.3466	3.0729	3.0729	3.0729	3.0729
O2	1.1895		2.3295	2.3295	3.4901	3.4901	4.1546	4.1546	4.1546	4.1546
O3	1.4228	2.3295		2.3038	1.4228	2.3775	2.0584	2.0584	3.1154	3.1154
O4	1.4228	2.3295	2.3038		2.3775	1.4228	3.1154	3.1154	2.0584	2.0584
C5	2.3466	3.4901	1.4228	2.3775		1.5749	1.0867	1.0867	2.2180	2.2180
C6	2.3466	3.4901	2.3775	1.4228	1.5749		2.2180	2.2180	1.0867	1.0867
H7	3.0729	4.1546	2.0584	3.1154	1.0867	2.2180		1.7778	2.9657	2.3738
H8	3.0729	4.1546	2.0584	3.1154	1.0867	2.2180	1.7778		2.3738	2.9657
H9	3.0729	4.1546	3.1154	2.0584	2.2180	1.0867	2.9657	2.3738		1.7778
H10	3.0729	4.1546	3.1154	2.0584	2.2180	1.0867	2.3738	2.9657	1.7778

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	111.104		C1	O4	C6	111.104
O2	C1	O3	125.945		O2	C1	O4	125.945
O3	C1	O4	108.111		O3	C5	C6	104.841
O3	C5	H7	109.486		O3	C5	H8	109.486
O4	C6	C5	104.841		O4	C6	H9	109.486
O4	C6	H10	109.486		C5	C6	H9	111.566
C5	C6	H10	111.566		C6	C5	H7	111.566
C6	C5	H8	111.566		H7	C5	H8	109.766
H9	C6	H10	109.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-339.161543
Energy at 298.15K	-339.167858
HF Energy	-338.618247
Nuclear repulsion energy	242.026619

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 CID/3-21G

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	3238	3016	8.09
2	A	3169	2952	15.34
3	A	1997	1861	509.72
4	A	1646	1534	3.79
5	A	1453	1354	5.75
6	A	1316	1226	15.45
7	A	1215	1132	34.84
8	A	1171	1091	156.47
9	A	936	872	3.88
10	A	805	750	37.50
11	A	727	677	2.65
12	A	111	103	0.77
13	B	3250	3028	25.62
14	B	3169	2953	36.64
15	B	1637	1525	1.87
16	B	1470	1370	0.76
17	B	1311	1222	2.18
18	B	1181	1100	8.38
19	B	1013	944	258.12
20	B	941	877	36.54
21	B	769	716	44.32
22	B	697	650	1.79
23	B	512	477	0.18
24	B	124	116	4.80

Unscaled Zero Point Vibrational Energy (zpe) 16929.2 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 15771.2 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 CID/3-21G

A	B	C
0.25616	0.12402	0.08715

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

Geometric Data calculated at CID/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.890
O2	0.000	0.000	2.079
O3	0.000	1.152	0.048
O4	0.000	-1.152	0.048
C5	0.207	0.751	-1.306
C6	-0.207	-0.751	-1.306
H7	-0.415	1.356	-1.958
H8	1.256	0.869	-1.572
H9	0.415	-1.356	-1.958
H10	-1.256	-0.869	-1.572

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1892	1.4270	1.4270	2.3299	2.3299	3.1807	2.8966	3.1807	2.8966
O2	1.1892		2.3351	2.3351	3.4734	3.4734	4.2782	3.9570	4.2782	3.9570
O3	1.4270	2.3351		2.3046	1.4270	2.3452	2.0579	2.0690	3.2381	2.8784
O4	1.4270	2.3351	2.3046		2.3452	1.4270	3.2381	2.8784	2.0579	2.0690
C5	2.3299	3.4734	1.4270	2.3452		1.5587	1.0846	1.0888	2.2158	2.1992
C6	2.3299	3.4734	2.3452	1.4270	1.5587		2.2158	2.1992	1.0846	1.0888
H7	3.1807	4.2782	2.0579	3.2381	1.0846	2.2158		1.7828	2.8363	2.4100
H8	2.8966	3.9570	2.0690	2.8784	1.0888	2.1992	1.7828		2.4100	3.0549
H9	3.1807	4.2782	3.2381	2.0579	2.2158	1.0846	2.8363	2.4100		1.7828
H10	2.8966	3.9570	2.8784	2.0690	2.1992	1.0888	2.4100	3.0549	1.7828

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	109.441		C1	O4	C6	109.441
O2	C1	O3	126.150		O2	C1	O4	126.150
O3	C1	O4	107.701		O3	C5	C6	103.437
O3	C5	H7	109.280		O3	C5	H8	109.919
O4	C6	C5	103.437		O4	C6	H9	109.280
O4	C6	H10	109.919		C5	C6	H9	112.677
C5	C6	H10	111.084		C6	C5	H7	112.677
C6	C5	H8	111.084		H7	C5	H8	110.224
H9	C6	H10	110.224

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability