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 PBEPBE/6-31G*

	hartrees
Energy at 0K	-616.390445
Energy at 298.15K	-616.397393
HF Energy	-616.390445
Nuclear repulsion energy	203.961351

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3060	10.32
2	A'	3063	3019	17.59
3	A'	3059	3016	12.53
4	A'	2998	2955	22.13
5	A'	2970	2928	29.12
6	A'	1720	1696	0.67
7	A'	1474	1453	11.30
8	A'	1451	1430	2.24
9	A'	1393	1373	2.45
10	A'	1305	1286	8.29
11	A'	1296	1277	30.95
12	A'	1270	1251	5.10
13	A'	1108	1093	0.15
14	A'	1032	1017	12.40
15	A'	899	886	12.21
16	A'	698	688	21.53
17	A'	572	564	5.42
18	A'	327	323	1.19
19	A'	167	164	0.90
20	A"	3040	2996	7.88
21	A"	3025	2981	18.77
22	A"	1461	1440	7.09
23	A"	1171	1154	1.94
24	A"	1038	1023	0.05
25	A"	961	947	31.49
26	A"	923	910	0.17
27	A"	700	690	0.43
28	A"	237	233	3.79
29	A"	206	203	2.97
30	A"	115	113	1.37

Unscaled Zero Point Vibrational Energy (zpe) 21390.3 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 21084.4 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 PBEPBE/6-31G*

A	B	C
0.34616	0.05929	0.05160

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.318	0.302	0.000
C2	0.000	1.021	0.000
C3	1.231	0.486	0.000
C4	2.506	1.278	0.000
Cl5	-1.204	-1.506	0.000
H6	-1.915	0.570	0.889
H7	-1.915	0.570	-0.889
H8	-0.115	2.116	0.000
H9	1.326	-0.607	0.000
H10	2.317	2.364	0.000
H11	3.124	1.037	0.885
H12	3.124	1.037	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5011	2.5552	3.9464	1.8120	1.1041	1.1041	2.1767	2.7960	4.1790	4.5888	4.5888
C2	1.5011		1.3420	2.5193	2.7993	2.1587	2.1587	1.1010	2.1001	2.6782	3.2474	3.2474
C3	2.5552	1.3420		1.5010	3.1459	3.2698	3.2698	2.1134	1.0977	2.1696	2.1618	2.1618
C4	3.9464	2.5193	1.5010		4.6382	4.5645	4.5645	2.7516	2.2239	1.1030	1.1061	1.1061
Cl5	1.8120	2.7993	3.1459	4.6382		2.3681	2.3681	3.7825	2.6848	5.2322	5.0977	5.0977
H6	1.1041	2.1587	3.2698	4.5645	2.3681		1.7789	2.5340	3.5609	4.6815	5.0606	5.3627
H7	1.1041	2.1587	3.2698	4.5645	2.3681	1.7789		2.5340	3.5609	4.6815	5.3627	5.0606
H8	2.1767	1.1010	2.1134	2.7516	3.7825	2.5340	2.5340		3.0811	2.4442	3.5267	3.5267
H9	2.7960	2.1001	1.0977	2.2239	2.6848	3.5609	3.5609	3.0811		3.1325	2.5928	2.5928
H10	4.1790	2.6782	2.1696	1.1030	5.2322	4.6815	4.6815	2.4442	3.1325		1.7878	1.7878
H11	4.5888	3.2474	2.1618	1.1061	5.0977	5.0606	5.3627	3.5267	2.5928	1.7878		1.7706
H12	4.5888	3.2474	2.1618	1.1061	5.0977	5.3627	5.0606	3.5267	2.5928	1.7878	1.7706

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	127.896	C1	C2	H8	112.641
C2	C1	Cl5	115.006	C2	C1	H6	110.996
C2	C1	H7	110.996	C2	C3	C4	124.690
C2	C3	H9	118.472	C3	C2	H8	119.463
C3	C4	H10	111.943	C3	C4	H11	111.125
C3	C4	H12	111.125	C4	C3	H9	116.838
Cl5	C1	H6	106.035	Cl5	C1	H7	106.035
H6	C1	H7	107.328	H10	C4	H11	108.042
H10	C4	H12	108.042	H11	C4	H12	106.328

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.456
2	C	-0.108
3	C	-0.075
4	C	-0.538
5	Cl	-0.066
6	H	0.213
7	H	0.213
8	H	0.142
9	H	0.161
10	H	0.165
11	H	0.175
12	H	0.175

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

	x	y	z	Total
	0.350	1.982	0.000	2.013
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.076	-2.504	0.000
y	-2.504	-38.197	0.000
z	0.000	0.000	-39.046

Traceless
	x	y	z
x	3.546	-2.504	0.000
y	-2.504	-1.136	0.000
z	0.000	0.000	-2.409

Polar
3z²-r²	-4.819
x²-y²	3.121
xy	-2.504
xz	0.000
yz	0.000

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

	x	y	z
x	10.199	0.577	0.000
y	0.577	8.595	0.000
z	0.000	0.000	4.949

<r²> (average value of r²) Å²

<r²>	212.178
(<r²>)^1/2	14.566

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-616.392800
Energy at 298.15K	-616.399701
HF Energy	-616.392800
Nuclear repulsion energy	199.580698

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3100	3056	22.18
2	A	3083	3039	1.66
3	A	3077	3033	29.55
4	A	3061	3017	1.20
5	A	3025	2982	15.69
6	A	3024	2981	17.04
7	A	2971	2928	23.53
8	A	1700	1675	16.63
9	A	1471	1450	14.29
10	A	1459	1438	5.88
11	A	1459	1438	5.40
12	A	1389	1369	2.09
13	A	1313	1294	3.77
14	A	1302	1283	1.26
15	A	1249	1231	44.76
16	A	1180	1163	4.58
17	A	1101	1086	0.58
18	A	1089	1073	3.21
19	A	1036	1021	0.26
20	A	973	959	28.15
21	A	933	919	14.04
22	A	870	857	4.21
23	A	773	762	11.13
24	A	653	643	72.84
25	A	481	475	1.72
26	A	341	336	6.49
27	A	270	266	2.02
28	A	213	210	1.31
29	A	155	152	2.85
30	A	89	88	0.33

Unscaled Zero Point Vibrational Energy (zpe) 21418.6 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 21112.3 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 PBEPBE/6-31G*

A	B	C
0.47968	0.04832	0.04659

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	0.839	0.090
C2	0.524	0.204	0.457
C3	1.608	0.215	-0.341
C4	2.939	-0.386	0.000
Cl5	-2.114	-0.407	-0.094
H6	-1.138	1.530	0.866
H7	-0.713	1.372	-0.871
H8	0.568	-0.288	1.438
H9	1.530	0.702	-1.324
H10	2.932	-0.858	0.996
H11	3.228	-1.153	-0.742
H12	3.739	0.378	-0.014

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4895	2.4983	3.9090	1.8405	1.1015	1.1006	2.2102	2.7052	4.1736	4.5457	4.5357
C2	1.4895		1.3463	2.5276	2.7637	2.1654	2.1588	1.0981	2.1057	2.6860	3.2548	3.2539
C3	2.4983	1.3463		1.4991	3.7824	3.2756	2.6475	2.1211	1.1004	2.1655	2.1578	2.1617
C4	3.9090	2.5276	1.4991		5.0545	4.5875	4.1455	2.7747	2.2185	1.1025	1.1062	1.1062
Cl5	1.8405	2.7637	3.7824	5.0545		2.3710	2.3942	3.0915	4.0033	5.1823	5.4336	5.9064
H6	1.1015	2.1654	3.2756	4.5875	2.3710		1.7953	2.5583	3.5499	4.7207	5.3714	5.0882
H7	1.1006	2.1588	2.6475	4.1455	2.3942	1.7953		3.1194	2.3843	4.6630	4.6824	4.6413
H8	2.2102	1.0981	2.1211	2.7747	3.0915	2.5583	3.1194		3.0881	2.4712	3.5469	3.5505
H9	2.7052	2.1057	1.1004	2.2185	4.0033	3.5499	2.3843	3.0881		3.1276	2.5812	2.5885
H10	4.1736	2.6860	2.1655	1.1025	5.1823	4.7207	4.6630	2.4712	3.1276		1.7885	1.7888
H11	4.5457	3.2548	2.1578	1.1062	5.4336	5.3714	4.6824	3.5469	2.5812	1.7885		1.7708
H12	4.5357	3.2539	2.1617	1.1062	5.9064	5.0882	4.6413	3.5505	2.5885	1.7888	1.7708

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	123.438	C1	C2	H8	116.512
C2	C1	Cl5	111.755	C2	C1	H6	112.531
C2	C1	H7	112.043	C2	C3	C4	125.232
C2	C3	H9	118.433	C3	C2	H8	120.050
C3	C4	H10	111.781	C3	C4	H11	110.934
C3	C4	H12	111.253	C4	C3	H9	116.334
Cl5	C1	H6	104.587	Cl5	C1	H7	106.248
H6	C1	H7	109.232	H10	C4	H11	108.147
H10	C4	H12	108.171	H11	C4	H12	106.336

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.460
2	C	-0.069
3	C	-0.083
4	C	-0.536
5	Cl	-0.089
6	H	0.212
7	H	0.206
8	H	0.149
9	H	0.140
10	H	0.173
11	H	0.180
12	H	0.177

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

	x	y	z	Total
	2.389	1.233	0.120	2.692
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.197	-2.114	-0.951
y	-2.114	-37.555	-0.721
z	-0.951	-0.721	-36.816

Traceless
	x	y	z
x	-2.011	-2.114	-0.951
y	-2.114	0.451	-0.721
z	-0.951	-0.721	1.560

Polar
3z²-r²	3.120
x²-y²	-1.642
xy	-2.114
xz	-0.951
yz	-0.721

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

	x	y	z
x	12.188	0.118	-0.800
y	0.118	6.144	-0.342
z	-0.800	-0.342	6.527

<r²> (average value of r²) Å²

<r²>	234.174
(<r²>)^1/2	15.303

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

using model chemistry: PBEPBE/6-31G*

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: PBEPBE/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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