CCCBDB calculation results Page

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

¹A^'

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at MP3=FULL/cc-pVDZ

	hartrees
Energy at 0K	-615.799910
Energy at 298.15K	-615.807019
HF Energy	-615.042539
Nuclear repulsion energy	204.574781

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 MP3=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3040	6.29
2	A'	3190	3000	15.64
3	A'	3178	2989	15.30
4	A'	3125	2938	20.12
5	A'	3083	2899	27.02
6	A'	1794	1687	0.28
7	A'	1497	1408	9.68
8	A'	1485	1397	1.38
9	A'	1427	1342	2.44
10	A'	1346	1265	25.44
11	A'	1334	1254	10.17
12	A'	1312	1233	0.38
13	A'	1142	1074	0.21
14	A'	1070	1006	9.46
15	A'	929	874	6.96
16	A'	744	699	15.19
17	A'	595	559	2.79
18	A'	338	318	0.94
19	A'	178	167	0.64
20	A"	3178	2988	7.72
21	A"	3156	2968	18.54
22	A"	1485	1396	5.72
23	A"	1214	1141	2.42
24	A"	1073	1009	1.03
25	A"	1004	944	30.09
26	A"	959	902	0.10
27	A"	731	687	0.22
28	A"	238	224	4.06
29	A"	202	190	1.33
30	A"	108	102	1.28

Unscaled Zero Point Vibrational Energy (zpe) 22172.6 cm^-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 20848.9 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 MP3=FULL/cc-pVDZ

A	B	C
0.34763	0.05978	0.05201

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

Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.323	0.296	0.000
C2	0.000	1.019	0.000
C3	1.225	0.473	0.000
C4	2.503	1.273	0.000
Cl5	-1.197	-1.495	0.000
H6	-1.911	0.569	0.889
H7	-1.911	0.569	-0.889
H8	-0.104	2.113	0.000
H9	1.320	-0.618	0.000
H10	2.301	2.356	0.000
H11	3.115	1.034	0.887
H12	3.115	1.034	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5081	2.5545	3.9489	1.7956	1.1006	1.1006	2.1880	2.7971	4.1690	4.5856	4.5856
C2	1.5081		1.3414	2.5157	2.7851	2.1554	2.1554	1.0987	2.1034	2.6612	3.2386	3.2386
C3	2.5545	1.3414		1.5074	3.1212	3.2613	3.2613	2.1113	1.0951	2.1687	2.1616	2.1616
C4	3.9489	2.5157	1.5074		4.6209	4.5573	4.5573	2.7395	2.2301	1.1016	1.1035	1.1035
Cl5	1.7956	2.7851	3.1212	4.6209		2.3588	2.3588	3.7701	2.6660	5.2029	5.0772	5.0772
H6	1.1006	2.1554	3.2613	4.5573	2.3588		1.7787	2.5372	3.5557	4.6611	5.0472	5.3507
H7	1.1006	2.1554	3.2613	4.5573	2.3588	1.7787		2.5372	3.5557	4.6611	5.3507	5.0472
H8	2.1880	1.0987	2.1113	2.7395	3.7701	2.5372	2.5372		3.0804	2.4180	3.5090	3.5090
H9	2.7971	2.1034	1.0951	2.2301	2.6660	3.5557	3.5557	3.0804		3.1314	2.5955	2.5955
H10	4.1690	2.6612	2.1687	1.1016	5.2029	4.6611	4.6611	2.4180	3.1314		1.7872	1.7872
H11	4.5856	3.2386	2.1616	1.1035	5.0772	5.0472	5.3507	3.5090	2.5955	1.7872		1.7739
H12	4.5856	3.2386	2.1616	1.1035	5.0772	5.3507	5.0472	3.5090	2.5955	1.7872	1.7739

picture of 2-Butene, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.296	C1	C2	H8	113.211
C2	C1	Cl5	114.642	C2	C1	H6	110.448
C2	C1	H7	110.448	C2	C3	C4	123.922
C2	C3	H9	119.025	C3	C2	H8	119.493
C3	C4	H10	111.499	C3	C4	H11	110.814
C3	C4	H12	110.814	C4	C3	H9	117.053
Cl5	C1	H6	106.587	Cl5	C1	H7	106.587
H6	C1	H7	107.813	H10	C4	H11	108.288
H10	C4	H12	108.288	H11	C4	H12	106.976

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP3=FULL/cc-pVDZ

	hartrees
Energy at 0K	-615.801592
Energy at 298.15K	-615.808674
HF Energy	-615.044984
Nuclear repulsion energy	200.291449

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 MP3=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3025	16.61
2	A	3202	3011	2.87
3	A	3195	3005	23.86
4	A	3179	2989	4.90
5	A	3158	2970	16.67
6	A	3140	2952	17.68
7	A	3084	2900	24.51
8	A	1785	1678	6.32
9	A	1497	1407	11.47
10	A	1490	1401	1.58
11	A	1485	1396	6.54
12	A	1426	1341	1.92
13	A	1351	1270	8.16
14	A	1335	1256	1.76
15	A	1292	1215	34.05
16	A	1217	1144	1.17
17	A	1133	1066	0.50
18	A	1122	1055	1.34
19	A	1072	1008	1.38
20	A	1009	948	29.98
21	A	958	901	7.67
22	A	901	847	2.01
23	A	810	762	17.82
24	A	728	684	32.34
25	A	493	464	1.36
26	A	364	342	1.98
27	A	276	260	1.98
28	A	207	194	0.92
29	A	161	151	1.80
30	A	87	82	0.37

Unscaled Zero Point Vibrational Energy (zpe) 22185.6 cm^-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 20861.2 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 MP3=FULL/cc-pVDZ An error occurred on the server when processing the URL. Please contact the system administrator.

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All results from a given calculation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)