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

Energy calculated at QCISD/6-31G(2df,p)

	hartrees
Energy at 0K	-341.696866
Energy at 298.15K
HF Energy	-340.562589
Nuclear repulsion energy	246.257162

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 QCISD/6-31G(2df,p)

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	3105	2941	49.67
2	A1	1977	1873	570.09
3	A1	1584	1500	4.02
4	A1	1430	1355	1.33
5	A1	1253	1187	231.63
6	A1	979	928	11.77
7	A1	853	808	34.15
8	A1	738	699	0.53
9	A2	3133	2968	0.00
10	A2	1281	1213	0.00
11	A2	1197	1134	0.00
12	A2	183i	173i	0.00
13	B1	3155	2989	38.44
14	B1	1297	1229	1.77
15	B1	872	826	1.26
16	B1	791	750	24.62
17	B1	131	124	1.61
18	B2	3097	2934	22.69
19	B2	1572	1489	2.64
20	B2	1445	1369	15.81
21	B2	1238	1173	10.05
22	B2	1091	1033	273.80
23	B2	767	727	0.36
24	B2	517	490	0.09

Unscaled Zero Point Vibrational Energy (zpe) 16658.9 cm^-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 15782.6 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 QCISD/6-31G(2df,p)

A	B	C
0.26330	0.12943	0.08970

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

Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.861
O2	0.000	0.000	2.041
O3	0.000	1.129	0.059
O4	0.000	-1.129	0.059
C5	0.000	0.775	-1.281
C6	0.000	-0.775	-1.281
H7	-0.887	1.185	-1.768
H8	0.887	1.185	-1.768
H9	0.887	-1.185	-1.768
H10	-0.887	-1.185	-1.768

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1802	1.3853	1.3853	2.2777	2.2777	3.0174	3.0174	3.0174	3.0174
O2	1.1802		2.2818	2.2818	3.4112	3.4112	4.0870	4.0870	4.0870	4.0870
O3	1.3853	2.2818		2.2582	1.3853	2.3277	2.0315	2.0315	3.0788	3.0788
O4	1.3853	2.2818	2.2582		2.3277	1.3853	3.0788	3.0788	2.0315	2.0315
C5	2.2777	3.4112	1.3853	2.3277		1.5495	1.0924	1.0924	2.2059	2.2059
C6	2.2777	3.4112	2.3277	1.3853	1.5495		2.2059	2.2059	1.0924	1.0924
H7	3.0174	4.0870	2.0315	3.0788	1.0924	2.2059		1.7749	2.9610	2.3701
H8	3.0174	4.0870	2.0315	3.0788	1.0924	2.2059	1.7749		2.3701	2.9610
H9	3.0174	4.0870	3.0788	2.0315	2.2059	1.0924	2.9610	2.3701		1.7749
H10	3.0174	4.0870	3.0788	2.0315	2.2059	1.0924	2.3701	2.9610	1.7749

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.588		C1	O4	C6	110.588
O2	C1	O3	125.409		O2	C1	O4	125.409
O3	C1	O4	109.183		O3	C5	C6	104.820
O3	C5	H7	109.582		O3	C5	H8	109.582
O4	C6	C5	104.820		O4	C6	H9	109.582
O4	C6	H10	109.582		C5	C6	H9	112.061
C5	C6	H10	112.061		C6	C5	H7	112.061
C6	C5	H8	112.061		H7	C5	H8	108.657
H9	C6	H10	108.657

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G(2df,p)

	hartrees
Energy at 0K	-341.697688
Energy at 298.15K	-341.704114
HF Energy	-340.562587
Nuclear repulsion energy	246.835906

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 QCISD/6-31G(2df,p)

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	3159	2992	14.32
2	A	3086	2923	27.38
3	A	1980	1876	554.58
4	A	1570	1488	4.33
5	A	1435	1359	6.64
6	A	1285	1218	17.25
7	A	1248	1183	170.43
8	A	1181	1119	34.56
9	A	979	927	5.15
10	A	849	805	37.16
11	A	735	696	0.70
12	A	133	126	0.50
13	B	3169	3003	24.28
14	B	3089	2926	37.98
15	B	1562	1480	3.56
16	B	1435	1360	13.62
17	B	1299	1231	4.86
18	B	1214	1150	8.70
19	B	1084	1027	257.71
20	B	919	871	4.60
21	B	799	757	25.44
22	B	695	658	0.65
23	B	517	490	0.05
24	B	143	135	1.43

Unscaled Zero Point Vibrational Energy (zpe) 16781.5 cm^-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 15898.8 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 QCISD/6-31G(2df,p)

A	B	C
0.26482	0.12988	0.09098

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

Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.856
O2	0.000	0.000	2.036
O3	0.000	1.129	0.048
O4	0.000	-1.129	0.048
C5	0.199	0.742	-1.271
C6	-0.199	-0.742	-1.271
H7	-0.423	1.350	-1.927
H8	1.251	0.877	-1.545
H9	0.423	-1.350	-1.927
H10	-1.251	-0.877	-1.545

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1799	1.3886	1.3886	2.2614	2.2614	3.1225	2.8461	3.1225	2.8461
O2	1.1799		2.2866	2.2866	3.3949	3.3949	4.2085	3.8936	4.2085	3.8936
O3	1.3886	2.2866		2.2578	1.3886	2.2971	2.0321	2.0409	3.1975	2.8505
O4	1.3886	2.2866	2.2578		2.2971	1.3886	3.1975	2.8505	2.0321	2.0409
C5	2.2614	3.3949	1.3886	2.2971		1.5359	1.0902	1.0950	2.2034	2.1905
C6	2.2614	3.3949	2.2971	1.3886	1.5359		2.2034	2.1905	1.0902	1.0950
H7	3.1225	4.2085	2.0321	3.1975	1.0902	2.2034		1.7808	2.8289	2.4061
H8	2.8461	3.8936	2.0409	2.8505	1.0950	2.1905	1.7808		2.4061	3.0552
H9	3.1225	4.2085	3.1975	2.0321	2.2034	1.0902	2.8289	2.4061		1.7808
H10	2.8461	3.8936	2.8505	2.0409	2.1905	1.0950	2.4061	3.0552	1.7808

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	109.035		C1	O4	C6	109.035
O2	C1	O3	125.611		O2	C1	O4	125.611
O3	C1	O4	108.778		O3	C5	C6	103.419
O3	C5	H7	109.544		O3	C5	H8	109.958
O4	C6	C5	103.419		O4	C6	H9	109.544
O4	C6	H10	109.958		C5	C6	H9	112.981
C5	C6	H10	111.633		C6	C5	H7	112.981
C6	C5	H8	111.633		H7	C5	H8	109.161
H9	C6	H10	109.161

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability