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	-616.343771
Energy at 298.15K	-616.350705
HF Energy	-616.343771
Nuclear repulsion energy	201.747282

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'	3115	3072	9.96
2	A'	3065	3022	27.92
3	A'	3063	3021	3.50
4	A'	3021	2979	19.67
5	A'	2969	2928	31.43
6	A'	1721	1698	1.21
7	A'	1493	1472	14.44
8	A'	1467	1447	2.33
9	A'	1417	1398	4.58
10	A'	1329	1310	0.26
11	A'	1312	1294	16.89
12	A'	1272	1254	19.09
13	A'	1120	1105	0.39
14	A'	1056	1042	13.29
15	A'	913	900	13.28
16	A'	665	656	18.82
17	A'	555	547	12.60
18	A'	329	324	1.59
19	A'	168	166	1.49
20	A"	3078	3035	8.22
21	A"	3030	2988	21.53
22	A"	1481	1460	10.14
23	A"	1164	1148	1.88
24	A"	1066	1051	0.50
25	A"	972	959	43.78
26	A"	923	910	1.40
27	A"	725	715	0.91
28	A"	236	233	5.96
29	A"	202	199	2.19
30	A"	94	93	1.80

Unscaled Zero Point Vibrational Energy (zpe) 21510.0 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 21213.1 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
0.32909	0.05859	0.05069

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	-1.325	0.348	0.000
C2	0.000	1.047	0.000
C3	1.229	0.498	0.000
C4	2.514	1.279	0.000
Cl5	-1.204	-1.541	0.000
H6	-1.922	0.584	0.896
H7	-1.922	0.584	-0.896
H8	-0.102	2.144	0.000
H9	1.316	-0.596	0.000
H10	2.334	2.368	0.000
H11	3.130	1.035	0.886
H12	3.130	1.035	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4976	2.5580	3.9498	1.8930	1.1023	1.1023	2.1721	2.8041	4.1789	4.5934	4.5934
C2	1.4976		1.3464	2.5247	2.8545	2.1705	2.1705	1.1015	2.1053	2.6817	3.2530	3.2530
C3	2.5580	1.3464		1.5040	3.1744	3.2770	3.2770	2.1173	1.0973	2.1722	2.1650	2.1650
C4	3.9498	2.5247	1.5040		4.6669	4.5786	4.5786	2.7554	2.2259	1.1033	1.1064	1.1064
Cl5	1.8930	2.8545	3.1744	4.6669		2.4147	2.4147	3.8461	2.6912	5.2724	5.1193	5.1193
H6	1.1023	2.1705	3.2770	4.5786	2.4147		1.7921	2.5590	3.5604	4.7008	5.0719	5.3759
H7	1.1023	2.1705	3.2770	4.5786	2.4147	1.7921		2.5590	3.5604	4.7008	5.3759	5.0719
H8	2.1721	1.1015	2.1173	2.7554	3.8461	2.5590	2.5590		3.0854	2.4465	3.5301	3.5301
H9	2.8041	2.1053	1.0973	2.2259	2.6912	3.5604	3.5604	3.0854		3.1343	2.5959	2.5959
H10	4.1789	2.6817	2.1722	1.1033	5.2724	4.7008	4.7008	2.4465	3.1343		1.7874	1.7874
H11	4.5934	3.2530	2.1650	1.1064	5.1193	5.0719	5.3759	3.5301	2.5959	1.7874		1.7722
H12	4.5934	3.2530	2.1650	1.1064	5.1193	5.3759	5.0719	3.5301	2.5959	1.7874	1.7722

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	128.091	C1	C2	H8	112.490
C2	C1	Cl5	114.179	C2	C1	H6	112.313
C2	C1	H7	112.313	C2	C3	C4	124.589
C2	C3	H9	118.615	C3	C2	H8	119.419
C3	C4	H10	111.927	C3	C4	H11	111.154
C3	C4	H12	111.154	C4	C3	H9	116.797
Cl5	C1	H6	104.321	Cl5	C1	H7	104.321
H6	C1	H7	108.765	H10	C4	H11	107.972
H10	C4	H12	107.972	H11	C4	H12	106.429

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.522
2	C	-0.091
3	C	-0.068
4	C	-0.518
5	Cl	-0.040
6	H	0.217
7	H	0.217
8	H	0.145
9	H	0.163
10	H	0.157
11	H	0.170
12	H	0.170

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

	x	y	z	Total
	0.430	2.395	0.000	2.433
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.908	-2.877	0.000
y	-2.877	-39.028	0.000
z	0.000	0.000	-39.301

Traceless
	x	y	z
x	4.256	-2.877	0.000
y	-2.877	-1.923	0.000
z	0.000	0.000	-2.333

Polar
3z²-r²	-4.666
x²-y²	4.120
xy	-2.877
xz	0.000
yz	0.000

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

	x	y	z
x	9.794	0.490	0.000
y	0.490	8.705	0.000
z	0.000	0.000	4.560

<r²> (average value of r²) Å²

<r²>	215.448
(<r²>)^1/2	14.678

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-616.347527
Energy at 298.15K	-616.354429
HF Energy	-616.347527
Nuclear repulsion energy	197.133630

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	3138	3095	12.17
2	A	3109	3066	12.86
3	A	3086	3043	30.81
4	A	3067	3025	1.19
5	A	3058	3016	14.17
6	A	3030	2989	17.11
7	A	2970	2929	23.31
8	A	1692	1668	30.04
9	A	1488	1468	18.89
10	A	1478	1458	11.96
11	A	1478	1457	5.23
12	A	1414	1394	6.19
13	A	1335	1317	1.03
14	A	1324	1306	0.12
15	A	1240	1223	37.25
16	A	1191	1174	9.53
17	A	1109	1094	7.44
18	A	1099	1084	1.23
19	A	1062	1047	0.77
20	A	986	973	37.36
21	A	947	934	17.91
22	A	872	860	5.57
23	A	802	791	6.26
24	A	580	572	92.35
25	A	493	486	2.78
26	A	327	323	13.07
27	A	277	273	2.05
28	A	206	203	1.95
29	A	153	151	2.96
30	A	90	88	0.53

Unscaled Zero Point Vibrational Energy (zpe) 21551.2 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 21253.8 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
0.43878	0.04785	0.04586

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	-0.739	0.904	0.014
C2	0.547	0.312	0.450
C3	1.611	0.157	-0.372
C4	2.939	-0.414	0.034
Cl5	-2.136	-0.439	-0.055
H6	-1.155	1.637	0.718
H7	-0.710	1.313	-1.005
H8	0.613	-0.010	1.497
H9	1.516	0.471	-1.422
H10	2.950	-0.707	1.097
H11	3.186	-1.307	-0.571
H12	3.757	0.313	-0.132

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4812	2.4955	3.9066	1.9393	1.0983	1.0983	2.2044	2.7078	4.1679	4.5424	4.5366
C2	1.4812		1.3530	2.5336	2.8313	2.1742	2.1673	1.0972	2.1135	2.6885	3.2595	3.2620
C3	2.4955	1.3530		1.5014	3.8069	3.3212	2.6685	2.1251	1.1002	2.1670	2.1595	2.1649
C4	3.9066	2.5336	1.5014		5.0753	4.6299	4.1679	2.7773	2.2202	1.1025	1.1065	1.1065
Cl5	1.9393	2.8313	3.8069	5.0753		2.4230	2.4505	3.1856	4.0035	5.2211	5.4164	5.9407
H6	1.0983	2.1742	3.3212	4.6299	2.4230		1.8090	2.5384	3.6157	4.7421	5.4013	5.1581
H7	1.0983	2.1673	2.6685	4.1679	2.4505	1.8090		3.1233	2.4153	4.6782	4.7144	4.6596
H8	2.2044	1.0972	2.1251	2.7773	3.1856	2.5384	3.1233		3.0929	2.4712	3.5468	3.5554
H9	2.7078	2.1135	1.1002	2.2202	4.0035	3.6157	2.4153	3.0929		3.1288	2.5836	2.5910
H10	4.1679	2.6885	2.1670	1.1025	5.2211	4.7421	4.6782	2.4712	3.1288		1.7882	1.7888
H11	4.5424	3.2595	2.1595	1.1065	5.4164	5.4013	4.7144	3.5468	2.5836	1.7882		1.7722
H12	4.5366	3.2620	2.1649	1.1065	5.9407	5.1581	4.6596	3.5554	2.5910	1.7888	1.7722

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	123.342	C1	C2	H8	116.721
C2	C1	Cl5	111.025	C2	C1	H6	114.064
C2	C1	H7	113.492	C2	C3	C4	125.071
C2	C3	H9	118.618	C3	C2	H8	119.937
C3	C4	H10	111.742	C3	C4	H11	110.892
C3	C4	H12	111.326	C4	C3	H9	116.311
Cl5	C1	H6	102.247	Cl5	C1	H7	104.094
H6	C1	H7	110.877	H10	C4	H11	108.098
H10	C4	H12	108.150	H11	C4	H12	106.416

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.502
2	C	-0.048
3	C	-0.076
4	C	-0.516
5	Cl	-0.090
6	H	0.215
7	H	0.207
8	H	0.151
9	H	0.142
10	H	0.168
11	H	0.178
12	H	0.172

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

	x	y	z	Total
	2.983	1.508	-0.012	3.342
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.017	-2.999	-0.811
y	-2.999	-37.926	-0.503
z	-0.811	-0.503	-36.686

Traceless
	x	y	z
x	-2.711	-2.999	-0.811
y	-2.999	0.426	-0.503
z	-0.811	-0.503	2.286

Polar
3z²-r²	4.572
x²-y²	-2.091
xy	-2.999
xz	-0.811
yz	-0.503

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

	x	y	z
x	12.575	0.224	-0.833
y	0.224	5.903	-0.160
z	-0.833	-0.160	6.340

<r²> (average value of r²) Å²

<r²>	237.647
(<r²>)^1/2	15.416

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-)