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

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-341.564168
Energy at 298.15K
HF Energy	-340.571583
Nuclear repulsion energy	243.448320

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/aug-cc-pVDZ

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	3104	2977	62.27
2	A1	1875	1798	590.63
3	A1	1545	1482	1.46
4	A1	1391	1334	0.01
5	A1	1188	1139	233.28
6	A1	973	933	17.52
7	A1	805	772	48.79
8	A1	711	682	0.02
9	A2	3147	3018	0.00
10	A2	1252	1201	0.00
11	A2	1164	1116	0.00
12	A2	192i	184i	0.00
13	B1	3170	3040	31.99
14	B1	1265	1213	2.26
15	B1	860	824	0.57
16	B1	749	718	18.96
17	B1	136	131	2.13
18	B2	3096	2969	17.71
19	B2	1531	1468	3.70
20	B2	1393	1336	12.62
21	B2	1179	1130	4.47
22	B2	1016	974	300.71
23	B2	738	708	3.78
24	B2	496	476	0.23

Unscaled Zero Point Vibrational Energy (zpe) 16294.4 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 15626.3 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/aug-cc-pVDZ

A	B	C
0.25846	0.12611	0.08761

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.873
O2	0.000	0.000	2.069
O3	0.000	1.143	0.057
O4	0.000	-1.143	0.057
C5	0.000	0.776	-1.298
C6	0.000	-0.776	-1.298
H7	-0.897	1.191	-1.781
H8	0.897	1.191	-1.781
H9	0.897	-1.191	-1.781
H10	-0.897	-1.191	-1.781

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1967	1.4043	1.4043	2.3058	2.3058	3.0439	3.0439	3.0439	3.0439
O2	1.1967		2.3144	2.3144	3.4563	3.4563	4.1290	4.1290	4.1290	4.1290
O3	1.4043	2.3144		2.2861	1.4043	2.3498	2.0457	2.0457	3.1034	3.1034
O4	1.4043	2.3144	2.2861		2.3498	1.4043	3.1034	3.1034	2.0457	2.0457
C5	2.3058	3.4563	1.4043	2.3498		1.5526	1.0997	1.0997	2.2154	2.2154
C6	2.3058	3.4563	2.3498	1.4043	1.5526		2.2154	2.2154	1.0997	1.0997
H7	3.0439	4.1290	2.0457	3.1034	1.0997	2.2154		1.7939	2.9820	2.3821
H8	3.0439	4.1290	2.0457	3.1034	1.0997	2.2154	1.7939		2.3821	2.9820
H9	3.0439	4.1290	3.1034	2.0457	2.2154	1.0997	2.9820	2.3821		1.7939
H10	3.0439	4.1290	3.1034	2.0457	2.2154	1.0997	2.3821	2.9820	1.7939

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.373		C1	O4	C6	110.373
O2	C1	O3	125.512		O2	C1	O4	125.512
O3	C1	O4	108.976		O3	C5	C6	105.139
O3	C5	H7	108.965		O3	C5	H8	108.965
O4	C6	C5	105.139		O4	C6	H9	108.965
O4	C6	H10	108.965		C5	C6	H9	112.158
C5	C6	H10	112.158		C6	C5	H7	112.158
C6	C5	H8	112.158		H7	C5	H8	109.302
H9	C6	H10	109.302

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-341.565484
Energy at 298.15K	-341.571879
HF Energy	-340.571622
Nuclear repulsion energy	244.146188

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/aug-cc-pVDZ

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	3040	12.25
2	A	3085	2958	37.30
3	A	1877	1800	571.01
4	A	1529	1466	1.67
5	A	1396	1338	3.97
6	A	1254	1203	15.41
7	A	1189	1141	130.91
8	A	1142	1095	81.42
9	A	972	932	8.16
10	A	798	765	52.81
11	A	706	677	0.15
12	A	168	162	0.59
13	B	3182	3051	19.70
14	B	3087	2961	35.12
15	B	1519	1457	5.11
16	B	1383	1326	9.73
17	B	1263	1211	5.78
18	B	1152	1105	4.67
19	B	1010	969	261.76
20	B	895	858	26.01
21	B	758	727	19.15
22	B	667	639	1.48
23	B	496	476	0.43
24	B	148	142	1.81

Unscaled Zero Point Vibrational Energy (zpe) 16423.1 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 15749.7 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/aug-cc-pVDZ

A	B	C
0.26020	0.12669	0.08913

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.866
O2	0.000	0.000	2.063
O3	0.000	1.143	0.044
O4	0.000	-1.143	0.044
C5	0.221	0.735	-1.286
C6	-0.221	-0.735	-1.286
H7	-0.376	1.366	-1.957
H8	1.292	0.840	-1.527
H9	0.376	-1.366	-1.957
H10	-1.292	-0.840	-1.527

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1964	1.4085	1.4085	2.2852	2.2852	3.1591	2.8469	3.1591	2.8469
O2	1.1964		2.3202	2.3202	3.4357	3.4357	4.2623	3.9069	4.2623	3.9069
O3	1.4085	2.3202		2.2865	1.4085	2.3121	2.0481	2.0566	3.2313	2.8409
O4	1.4085	2.3202	2.2865		2.3121	1.4085	3.2313	2.8409	2.0481	2.0566
C5	2.2852	3.4357	1.4085	2.3121		1.5354	1.0977	1.1025	2.2111	2.1974
C6	2.2852	3.4357	2.3121	1.4085	1.5354		2.2111	2.1974	1.0977	1.1025
H7	3.1591	4.2623	2.0481	3.2313	1.0977	2.2111		1.8007	2.8334	2.4268
H8	2.8469	3.9069	2.0566	2.8409	1.1025	2.1974	1.8007		2.4268	3.0818
H9	3.1591	4.2623	3.2313	2.0481	2.2111	1.0977	2.8334	2.4268		1.8007
H10	2.8469	3.9069	2.8409	2.0566	2.1974	1.1025	2.4268	3.0818	1.8007

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.437		C1	O4	C6	108.437
O2	C1	O3	125.738		O2	C1	O4	125.738
O3	C1	O4	108.524		O3	C5	C6	103.428
O3	C5	H7	108.991		O3	C5	H8	109.371
O4	C6	C5	103.428		O4	C6	H9	108.991
O4	C6	H10	109.371		C5	C6	H9	113.178
C5	C6	H10	111.766		C6	C5	H7	113.178
C6	C5	H8	111.766		H7	C5	H8	109.856
H9	C6	H10	109.856

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability