CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-616.726821
Energy at 298.15K	-616.733747
HF Energy	-616.726821
Nuclear repulsion energy	202.341411

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3083	9.36
2	A'	3028	3033	20.21
3	A'	3019	3024	15.30
4	A'	2966	2971	23.76
5	A'	2935	2940	33.98
6	A'	1691	1694	0.67
7	A'	1423	1425	9.96
8	A'	1404	1406	0.39
9	A'	1359	1361	0.81
10	A'	1286	1288	0.06
11	A'	1266	1268	29.96
12	A'	1237	1239	16.99
13	A'	1086	1088	0.32
14	A'	1012	1013	12.32
15	A'	881	883	11.26
16	A'	669	670	19.23
17	A'	557	558	8.63
18	A'	324	325	1.55
19	A'	163	163	0.90
20	A"	3007	3011	9.29
21	A"	2979	2984	21.89
22	A"	1411	1413	4.99
23	A"	1139	1140	1.88
24	A"	1025	1026	0.06
25	A"	959	960	22.18
26	A"	900	901	0.11
27	A"	706	707	0.46
28	A"	236	237	2.85
29	A"	205	206	2.74
30	A"	116	116	1.14

Unscaled Zero Point Vibrational Energy (zpe) 21032.5 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 21066.2 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 BLYP/cc-pVDZ

A	B	C
0.34019	0.05831	0.05074

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.324	0.308	0.000
C2	0.000	1.032	0.000
C3	1.237	0.501	0.000
C4	2.519	1.295	0.000
Cl5	-1.210	-1.528	0.000
H6	-1.925	0.568	0.895
H7	-1.925	0.568	-0.895
H8	-0.119	2.132	0.000
H9	1.332	-0.598	0.000
H10	2.335	2.388	0.000
H11	3.141	1.050	0.889
H12	3.141	1.050	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5086	2.5673	3.9672	1.8400	1.1092	1.1092	2.1856	2.8060	4.2085	4.6122	4.6122
C2	1.5086		1.3460	2.5326	2.8318	2.1732	2.1732	1.1066	2.1050	2.7003	3.2644	3.2644
C3	2.5673	1.3460		1.5086	3.1782	3.2866	3.2866	2.1217	1.1023	2.1842	2.1723	2.1723
C4	3.9672	2.5326	1.5086		4.6771	4.5913	4.5913	2.7680	2.2340	1.1087	1.1122	1.1122
Cl5	1.8400	2.8318	3.1782	4.6771		2.3888	2.3888	3.8195	2.7070	5.2826	5.1348	5.1348
H6	1.1092	2.1732	3.2866	4.5913	2.3888		1.7899	2.5513	3.5734	4.7185	5.0891	5.3926
H7	1.1092	2.1732	3.2866	4.5913	2.3888	1.7899		2.5513	3.5734	4.7185	5.3926	5.0891
H8	2.1856	1.1066	2.1217	2.7680	3.8195	2.5513	2.5513		3.0919	2.4677	3.5486	3.5486
H9	2.8060	2.1050	1.1023	2.2340	2.7070	3.5734	3.5734	3.0919		3.1499	2.6031	2.6031
H10	4.2085	2.7003	2.1842	1.1087	5.2826	4.7185	4.7185	2.4677	3.1499		1.7977	1.7977
H11	4.6122	3.2644	2.1723	1.1122	5.1348	5.0891	5.3926	3.5486	2.6031	1.7977		1.7775
H12	4.6122	3.2644	2.1723	1.1122	5.1348	5.3926	5.0891	3.5486	2.6031	1.7977	1.7775

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	128.061	C1	C2	H8	112.479
C2	C1	Cl5	115.131	C2	C1	H6	111.319
C2	C1	H7	111.319	C2	C3	C4	124.954
C2	C3	H9	118.240	C3	C2	H8	119.460
C3	C4	H10	112.229	C3	C4	H11	111.056
C3	C4	H12	111.056	C4	C3	H9	116.807
Cl5	C1	H6	105.494	Cl5	C1	H7	105.494
H6	C1	H7	107.581	H10	C4	H11	108.081
H10	C4	H12	108.081	H11	C4	H12	106.079

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.014
2	C	-0.013
3	C	-0.026
4	C	0.059
5	Cl	-0.142
6	H	0.062
7	H	0.062
8	H	-0.037
9	H	-0.028
10	H	0.002
11	H	0.024
12	H	0.024

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

	x	y	z	Total
	0.308	1.838	0.000	1.863
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.638	-2.358	0.000
y	-2.358	-38.727	0.000
z	0.000	0.000	-39.266

Traceless
	x	y	z
x	3.358	-2.358	0.000
y	-2.358	-1.275	0.000
z	0.000	0.000	-2.084

Polar
3z²-r²	-4.167
x²-y²	3.089
xy	-2.358
xz	0.000
yz	0.000

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

	x	y	z
x	10.810	0.603	0.000
y	0.603	9.157	0.000
z	0.000	0.000	5.214

<r²> (average value of r²) Å²

<r²>	215.553
(<r²>)^1/2	14.682

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-616.729653
Energy at 298.15K	-616.736520
HF Energy	-616.729653
Nuclear repulsion energy	198.051972

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3077	24.50
2	A	3056	3061	3.51
3	A	3044	3049	27.93
4	A	3025	3029	3.59
5	A	3000	3004	17.28
6	A	2980	2985	18.48
7	A	2937	2941	28.04
8	A	1669	1672	18.16
9	A	1421	1424	13.13
10	A	1415	1417	1.93
11	A	1408	1411	6.20
12	A	1355	1357	0.76
13	A	1288	1290	1.31
14	A	1281	1283	0.65
15	A	1201	1203	43.09
16	A	1153	1155	5.01
17	A	1068	1070	0.64
18	A	1065	1067	2.47
19	A	1021	1022	0.46
20	A	966	967	21.85
21	A	916	918	11.56
22	A	853	854	4.75
23	A	773	774	6.77
24	A	609	610	76.43
25	A	481	482	1.52
26	A	332	333	8.74
27	A	271	271	1.73
28	A	210	211	1.35
29	A	153	153	2.67
30	A	89	89	0.26

Unscaled Zero Point Vibrational Energy (zpe) 21055.0 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 21088.7 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 BLYP/cc-pVDZ

A	B	C
0.46237	0.04782	0.04601

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.768	0.864	0.066
C2	0.533	0.241	0.457
C3	1.615	0.199	-0.350
C4	2.951	-0.397	0.011
Cl5	-2.127	-0.420	-0.082
H6	-1.155	1.567	0.826
H7	-0.724	1.361	-0.920
H8	0.581	-0.201	1.467
H9	1.533	0.636	-1.362
H10	2.955	-0.819	1.036
H11	3.229	-1.206	-0.699
H12	3.761	0.363	-0.055

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4945	2.5089	3.9278	1.8758	1.1057	1.1048	2.2174	2.7176	4.1992	4.5662	4.5584
C2	1.4945		1.3507	2.5407	2.7934	2.1784	2.1749	1.1032	2.1131	2.7065	3.2714	3.2708
C3	2.5089	1.3507		1.5071	3.8025	3.3062	2.6735	2.1283	1.1055	2.1798	2.1684	2.1724
C4	3.9278	2.5407	1.5071		5.0794	4.6246	4.1794	2.7884	2.2283	1.1079	1.1122	1.1122
Cl5	1.8758	2.7934	3.8025	5.0794		2.3917	2.4176	3.1273	4.0188	5.2188	5.4488	5.9400
H6	1.1057	2.1784	3.3062	4.6246	2.3917		1.8099	2.5599	3.5890	4.7574	5.4078	5.1379
H7	1.1048	2.1749	2.6735	4.1794	2.4176	1.8099		3.1367	2.4115	4.7023	4.7193	4.6756
H8	2.2174	1.1032	2.1283	2.7884	3.1273	2.5599	3.1367		3.0998	2.4906	3.5656	3.5701
H9	2.7176	2.1131	1.1055	2.2283	4.0188	3.5890	2.4115	3.0998		3.1446	2.5910	2.5977
H10	4.1992	2.7065	2.1798	1.1079	5.2188	4.7574	4.7023	2.4906	3.1446		1.7985	1.7986
H11	4.5662	3.2714	2.1684	1.1122	5.4488	5.4078	4.7193	3.5656	2.5910	1.7985		1.7776
H12	4.5584	3.2708	2.1724	1.1122	5.9400	5.1379	4.6756	3.5701	2.5977	1.7986	1.7776

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.644	C1	C2	H8	116.398
C2	C1	Cl5	111.458	C2	C1	H6	112.963
C2	C1	H7	112.737	C2	C3	C4	125.417
C2	C3	H9	118.365	C3	C2	H8	119.958
C3	C4	H10	112.031	C3	C4	H11	110.865
C3	C4	H12	111.184	C4	C3	H9	116.218
Cl5	C1	H6	103.654	Cl5	C1	H7	105.476
H6	C1	H7	109.925	H10	C4	H11	108.206
H10	C4	H12	108.218	H11	C4	H12	106.099

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.010
2	C	0.036
3	C	-0.031
4	C	0.056
5	Cl	-0.165
6	H	0.059
7	H	0.043
8	H	-0.035
9	H	-0.037
10	H	0.009
11	H	0.029
12	H	0.026

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

	x	y	z	Total
	2.296	1.153	0.067	2.570
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.469	-2.004	-0.882
y	-2.004	-37.945	-0.503
z	-0.882	-0.503	-37.300

Traceless
	x	y	z
x	-1.846	-2.004	-0.882
y	-2.004	0.440	-0.503
z	-0.882	-0.503	1.407

Polar
3z²-r²	2.813
x²-y²	-1.524
xy	-2.004
xz	-0.882
yz	-0.503

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

	x	y	z
x	12.880	0.047	-0.776
y	0.047	6.545	-0.330
z	-0.776	-0.330	6.953

<r²> (average value of r²) Å²

<r²>	237.063
(<r²>)^1/2	15.397

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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