CCCBDB calculation results Page

using model chemistry: B3LYP/6-31+G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

C2V

¹A₁

yes

¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-342.414391
Energy at 298.15K
HF Energy	-342.414391
Nuclear repulsion energy	244.575760

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	2956	61.49
2	A₁	1919	1850	661.68
3	A₁	1554	1498	2.05
4	A₁	1398	1348	0.25
5	A₁	1194	1152	249.11
6	A₁	942	909	9.69
7	A₁	822	793	39.35
8	A₁	718	692	0.94
9	A₂	3092	2982	0.00
10	A₂	1250	1205	0.00
11	A₂	1170	1128	0.00
12	A₂	175i	169i	0.00
13	B₁	3114	3002	41.33
14	B₁	1265	1220	2.12
15	B₁	861	831	0.47
16	B₁	748	721	24.24
17	B₁	140	135	2.16
18	B₂	3059	2949	23.96
19	B₂	1542	1487	4.04
20	B₂	1410	1359	15.11
21	B₂	1184	1141	2.51
22	B₂	1026	989	331.65
23	B₂	745	719	4.23
24	B₂	497	480	0.22

Unscaled Zero Point Vibrational Energy (zpe) 16270.2 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 15687.7 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 B3LYP/6-31+G**

A	B	C
0.26099	0.12715	0.08836

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.871
O2	0.000	0.000	2.061
O3	0.000	1.134	0.057
O4	0.000	-1.134	0.057
C5	0.000	0.778	-1.293
C6	0.000	-0.778	-1.293
H7	-0.890	1.193	-1.776
H8	0.890	1.193	-1.776
H9	0.890	-1.193	-1.776
H10	-0.890	-1.193	-1.776

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1895	1.3961	1.3961	2.2994	2.2994	3.0367	3.0367	3.0367	3.0367
O2	1.1895		2.3024	2.3024	3.4425	3.4425	4.1150	4.1150	4.1150	4.1150
O3	1.3961	2.3024		2.2682	1.3961	2.3402	2.0381	2.0381	3.0931	3.0931
O4	1.3961	2.3024	2.2682		2.3402	1.3961	3.0931	3.0931	2.0381	2.0381
C5	2.2994	3.4425	1.3961	2.3402		1.5553	1.0945	1.0945	2.2158	2.2158
C6	2.2994	3.4425	2.3402	1.3961	1.5553		2.2158	2.2158	1.0945	1.0945
H7	3.0367	4.1150	2.0381	3.0931	1.0945	2.2158		1.7798	2.9773	2.3867
H8	3.0367	4.1150	2.0381	3.0931	1.0945	2.2158	1.7798		2.3867	2.9773
H9	3.0367	4.1150	3.0931	2.0381	2.2158	1.0945	2.9773	2.3867		1.7798
H10	3.0367	4.1150	3.0931	2.0381	2.2158	1.0945	2.3867	2.9773	1.7798

picture of Ethylene carbonate state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	110.882	C1	O4	C6	110.882
O2	C1	O3	125.674	O2	C1	O4	125.674
O3	C1	O4	108.651	O3	C5	C6	104.793
O3	C5	H7	109.241	O3	C5	H8	109.241
O4	C6	C5	104.793	O4	C6	H9	109.241
O4	C6	H10	109.241	C5	C6	H9	112.324
C5	C6	H10	112.324	C6	C5	H7	112.324
C6	C5	H8	112.324	H7	C5	H8	108.797
H9	C6	H10	108.797

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.719
2	O	-0.464
3	O	-0.373
4	O	-0.373
5	C	-0.062
6	C	-0.062
7	H	0.154
8	H	0.154
9	H	0.154
10	H	0.154

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-5.189	5.189
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.542	0.000	0.000
y	0.000	-37.045	0.000
z	0.000	0.000	-36.562

Traceless
	x	y	z
x	4.261	0.000	0.000
y	0.000	-2.493	0.000
z	0.000	0.000	-1.768

Polar
3z²-r²	-3.536
x²-y²	4.503
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.820	0.000	0.000
y	0.000	5.988	0.000
z	0.000	0.000	8.183

<r²> (average value of r²) Å²

<r²>	130.042
(<r²>)^1/2	11.404

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-342.415043
Energy at 298.15K	-342.421368
HF Energy	-342.415043
Nuclear repulsion energy	245.096987

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3006	18.77
2	A	3043	2934	33.54
3	A	1922	1853	645.01
4	A	1542	1487	2.33
5	A	1402	1352	3.71
6	A	1255	1210	18.75
7	A	1197	1154	142.81
8	A	1151	1110	80.63
9	A	945	912	4.37
10	A	818	789	42.98
11	A	716	690	1.19
12	A	126	121	0.54
13	B	3128	3016	24.82
14	B	3048	2939	45.21
15	B	1534	1479	5.20
16	B	1403	1353	13.02
17	B	1266	1221	5.03
18	B	1164	1123	3.52
19	B	1022	985	298.99
20	B	893	861	17.96
21	B	758	731	24.29
22	B	690	665	2.07
23	B	498	480	0.36
24	B	149	143	1.90

Unscaled Zero Point Vibrational Energy (zpe) 16392.6 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 15805.7 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 B3LYP/6-31+G**

A	B	C
0.26240	0.12756	0.08947

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

Geometric Data calculated at B3LYP/6-31+G** An error occurred on the server when processing the URL. Please contact the system administrator.

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	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H4CO3 (Ethylene carbonate)

using model chemistry: B3LYP/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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