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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-341.017398
Energy at 298.15K
HF Energy	-340.393801
Nuclear repulsion energy	235.970898

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/LANL2DZ

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	3098	2984	62.33
2	A1	1745	1681	509.03
3	A1	1569	1511	0.40
4	A1	1389	1338	0.39
5	A1	1065	1025	196.69
6	A1	928	893	27.42
7	A1	704	678	52.90
8	A1	668	643	1.55
9	A2	3159	3042	0.00
10	A2	1244	1198	0.00
11	A2	1152	1109	0.00
12	A2	158i	153i	0.00
13	B1	3181	3063	44.40
14	B1	1232	1187	1.26
15	B1	873	841	0.19
16	B1	663	639	30.71
17	B1	138	133	7.75
18	B2	3089	2975	25.93
19	B2	1558	1500	3.10
20	B2	1389	1338	0.77
21	B2	1072	1033	8.43
22	B2	856	824	318.69
23	B2	694	668	20.46
24	B2	448	432	2.11

Unscaled Zero Point Vibrational Energy (zpe) 15876.7 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 15290.9 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/LANL2DZ

A	B	C
0.24572	0.11712	0.08185

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.919
O2	0.000	0.000	2.145
O3	0.000	1.178	0.055
O4	0.000	-1.178	0.055
C5	0.000	0.792	-1.355
C6	0.000	-0.792	-1.355
H7	-0.903	1.209	-1.822
H8	0.903	1.209	-1.822
H9	0.903	-1.209	-1.822
H10	-0.903	-1.209	-1.822

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2251	1.4613	1.4613	2.4081	2.4081	3.1295	3.1295	3.1295	3.1295
O2	1.2251		2.3991	2.3991	3.5878	3.5878	4.2441	4.2441	4.2441	4.2441
O3	1.4613	2.3991		2.3558	1.4613	2.4219	2.0831	2.0831	3.1676	3.1676
O4	1.4613	2.3991	2.3558		2.4219	1.4613	3.1676	3.1676	2.0831	2.0831
C5	2.4081	3.5878	1.4613	2.4219		1.5835	1.0992	1.0992	2.2440	2.2440
C6	2.4081	3.5878	2.4219	1.4613	1.5835		2.2440	2.2440	1.0992	1.0992
H7	3.1295	4.2441	2.0831	3.1676	1.0992	2.2440		1.8064	3.0176	2.4172
H8	3.1295	4.2441	2.0831	3.1676	1.0992	2.2440	1.8064		2.4172	3.0176
H9	3.1295	4.2441	3.1676	2.0831	2.2440	1.0992	3.0176	2.4172		1.8064
H10	3.1295	4.2441	3.1676	2.0831	2.2440	1.0992	2.4172	3.0176	1.8064

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.965		C1	O4	C6	110.965
O2	C1	O3	126.287		O2	C1	O4	126.287
O3	C1	O4	107.425		O3	C5	C6	105.323
O3	C5	H7	108.058		O3	C5	H8	108.058
O4	C6	C5	105.323		O4	C6	H9	108.058
O4	C6	H10	108.058		C5	C6	H9	112.289
C5	C6	H10	112.289		C6	C5	H7	112.289
C6	C5	H8	112.289		H7	C5	H8	110.518
H9	C6	H10	110.518

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-341.018011
Energy at 298.15K	-341.024055
HF Energy	-340.393611
Nuclear repulsion energy	236.365029

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/LANL2DZ

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	3170	3053	7.58
2	A	3089	2975	45.49
3	A	1745	1681	493.24
4	A	1558	1500	0.51
5	A	1394	1342	0.85
6	A	1238	1192	14.27
7	A	1157	1115	0.38
8	A	1056	1017	179.86
9	A	932	897	23.46
10	A	699	674	56.24
11	A	664	639	0.47
12	A	114	110	1.00
13	B	3186	3069	34.58
14	B	3085	2971	39.00
15	B	1551	1493	4.48
16	B	1387	1336	0.65
17	B	1227	1182	1.99
18	B	1063	1024	8.96
19	B	905	871	60.70
20	B	831	800	252.28
21	B	673	648	30.15
22	B	655	631	12.99
23	B	449	432	2.51
24	B	148	143	7.08

Unscaled Zero Point Vibrational Energy (zpe) 15986.6 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 15396.7 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/LANL2DZ

A	B	C
0.24661	0.11744	0.08280

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.915
O2	0.000	0.000	2.140
O3	0.000	1.179	0.045
O4	0.000	-1.179	0.045
C5	0.195	0.761	-1.346
C6	-0.195	-0.761	-1.346
H7	-0.465	1.372	-1.975
H8	1.251	0.919	-1.616
H9	0.465	-1.372	-1.975
H10	-1.251	-0.919	-1.616

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2251	1.4652	1.4652	2.3933	2.3933	3.2331	2.9694	3.2331	2.9694
O2	1.2251		2.4040	2.4040	3.5733	3.5733	4.3631	4.0645	4.3631	4.0645
O3	1.4652	2.4040		2.3578	1.4652	2.3949	2.0822	2.0956	3.2870	2.9541
O4	1.4652	2.4040	2.3578		2.3949	1.4652	3.2870	2.9541	2.0822	2.0956
C5	2.3933	3.5733	1.4652	2.3949		1.5712	1.0978	1.1012	2.2402	2.2330
C6	2.3933	3.5733	2.3949	1.4652	1.5712		2.2402	2.2330	1.0978	1.1012
H7	3.2331	4.3631	2.0822	3.2870	1.0978	2.2402		1.8101	2.8968	2.4486
H8	2.9694	4.0645	2.0956	2.9541	1.1012	2.2330	1.8101		2.4486	3.1042
H9	3.2331	4.3631	3.2870	2.0822	2.2402	1.0978	2.8968	2.4486		1.8101
H10	2.9694	4.0645	2.9541	2.0956	2.2330	1.1012	2.4486	3.1042	1.8101

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	109.520		C1	O4	C6	109.520
O2	C1	O3	126.427		O2	C1	O4	126.427
O3	C1	O4	107.146		O3	C5	C6	104.078
O3	C5	H7	107.810		O3	C5	H8	108.658
O4	C6	C5	104.078		O4	C6	H9	107.810
O4	C6	H10	108.658		C5	C6	H9	112.941
C5	C6	H10	112.159		C6	C5	H7	112.941
C6	C5	H8	112.159		H7	C5	H8	110.805
H9	C6	H10	110.805

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability