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/6-31+G**

	hartrees
Energy at 0K	-616.722003
Energy at 298.15K	-616.728909
HF Energy	-616.722003
Nuclear repulsion energy	202.333583

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	3073	10.26
2	A'	3037	3021	21.42
3	A'	3026	3010	18.73
4	A'	2985	2969	21.12
5	A'	2947	2931	36.65
6	A'	1681	1673	0.83
7	A'	1459	1452	14.09
8	A'	1438	1430	2.19
9	A'	1382	1375	2.00
10	A'	1301	1294	6.04
11	A'	1289	1282	33.74
12	A'	1258	1251	11.39
13	A'	1086	1080	0.36
14	A'	1010	1004	11.55
15	A'	883	878	12.78
16	A'	666	662	22.11
17	A'	555	553	10.12
18	A'	324	322	1.43
19	A'	163	162	0.97
20	A"	3026	3010	5.07
21	A"	2990	2974	20.40
22	A"	1448	1440	7.59
23	A"	1155	1148	4.36
24	A"	1037	1032	0.49
25	A"	954	949	38.59
26	A"	917	912	0.81
27	A"	706	703	0.65
28	A"	234	233	4.93
29	A"	203	202	2.93
30	A"	111	110	1.30

Unscaled Zero Point Vibrational Energy (zpe) 21178.0 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 21065.8 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 BLYP/6-31+G**

A	B	C
0.34253	0.05803	0.05057

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.324	0.303	0.000
C2	0.000	1.028	0.000
C3	1.240	0.504	0.000
C4	2.517	1.312	0.000
Cl5	-1.210	-1.535	0.000
H6	-1.919	0.560	0.891
H7	-1.919	0.560	-0.891
H8	-0.123	2.122	0.000
H9	1.348	-0.586	0.000
H10	2.320	2.396	0.000
H11	3.135	1.075	0.885
H12	3.135	1.075	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5096	2.5720	3.9715	1.8417	1.1014	1.1014	2.1789	2.8167	4.2019	4.6110	4.6110
C2	1.5096		1.3461	2.5330	2.8344	2.1666	2.1666	1.1001	2.1034	2.6928	3.2576	3.2576
C3	2.5720	1.3461		1.5112	3.1876	3.2824	3.2824	2.1151	1.0957	2.1782	2.1680	2.1680
C4	3.9715	2.5330	1.5112		4.6900	4.5864	4.5864	2.7617	2.2289	1.1020	1.1050	1.1050
Cl5	1.8417	2.8344	3.1876	4.6900		2.3844	2.3844	3.8144	2.7288	5.2831	5.1453	5.1453
H6	1.1014	2.1666	3.2824	4.5864	2.3844		1.7817	2.5405	3.5752	4.7039	5.0797	5.3812
H7	1.1014	2.1666	3.2824	4.5864	2.3844	1.7817		2.5405	3.5752	4.7039	5.3812	5.0797
H8	2.1789	1.1001	2.1151	2.7617	3.8144	2.5405	2.5405		3.0816	2.4582	3.5345	3.5345
H9	2.8167	2.1034	1.0957	2.2289	2.7288	3.5752	3.5752	3.0816		3.1363	2.5951	2.5951
H10	4.2019	2.6928	2.1782	1.1020	5.2831	4.7039	4.7039	2.4582	3.1363		1.7867	1.7867
H11	4.6110	3.2576	2.1680	1.1050	5.1453	5.0797	5.3812	3.5345	2.5951	1.7867		1.7704
H12	4.6110	3.2576	2.1680	1.1050	5.1453	5.3812	5.0797	3.5345	2.5951	1.7867	1.7704

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	128.392	C1	C2	H8	112.262
C2	C1	Cl5	115.148	C2	C1	H6	111.190
C2	C1	H7	111.190	C2	C3	C4	124.783
C2	C3	H9	118.595	C3	C2	H8	119.346
C3	C4	H10	111.980	C3	C4	H11	110.976
C3	C4	H12	110.976	C4	C3	H9	116.623
Cl5	C1	H6	105.444	Cl5	C1	H7	105.444
H6	C1	H7	107.960	H10	C4	H11	108.110
H10	C4	H12	108.110	H11	C4	H12	106.469

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.678
2	C	0.282
3	C	0.085
4	C	-0.803
5	Cl	0.008
6	H	0.194
7	H	0.194
8	H	0.119
9	H	0.135
10	H	0.146
11	H	0.159
12	H	0.159

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

	x	y	z	Total
	0.376	2.093	0.000	2.127
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.444	-2.730	0.000
y	-2.730	-39.748	0.000
z	0.000	0.000	-40.449

Traceless
	x	y	z
x	3.655	-2.730	0.000
y	-2.730	-1.302	0.000
z	0.000	0.000	-2.353

Polar
3z²-r²	-4.706
x²-y²	3.304
xy	-2.730
xz	0.000
yz	0.000

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

	x	y	z
x	11.585	0.673	0.000
y	0.673	9.855	0.000
z	0.000	0.000	6.837

<r²> (average value of r²) Å²

<r²>	216.646
(<r²>)^1/2	14.719

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-616.725486
Energy at 298.15K	-616.732336
HF Energy	-616.725486
Nuclear repulsion energy	198.125781

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3072	19.81
2	A	3072	3055	6.68
3	A	3054	3038	28.14
4	A	3033	3017	5.91
5	A	3019	3003	15.33
6	A	2992	2976	17.52
7	A	2949	2933	29.62
8	A	1660	1652	21.47
9	A	1456	1448	17.13
10	A	1449	1441	3.28
11	A	1445	1438	9.07
12	A	1378	1370	1.85
13	A	1308	1301	2.51
14	A	1297	1290	0.56
15	A	1234	1228	52.11
16	A	1163	1157	5.91
17	A	1084	1078	0.74
18	A	1058	1053	3.73
19	A	1033	1028	1.48
20	A	964	959	37.61
21	A	927	922	12.05
22	A	857	852	5.43
23	A	775	771	8.18
24	A	598	595	89.17
25	A	482	480	1.69
26	A	329	327	9.93
27	A	271	270	1.95
28	A	205	204	1.76
29	A	152	151	2.83
30	A	89	89	0.40

Unscaled Zero Point Vibrational Energy (zpe) 21209.6 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 21097.2 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/6-31+G**

A	B	C
0.46115	0.04781	0.04601

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.767	0.867	0.049
C2	0.536	0.259	0.456
C3	1.612	0.185	-0.358
C4	2.952	-0.397	0.018
Cl5	-2.128	-0.423	-0.073
H6	-1.154	1.583	0.786
H7	-0.721	1.336	-0.943
H8	0.592	-0.138	1.477
H9	1.523	0.576	-1.381
H10	2.961	-0.768	1.055
H11	3.217	-1.235	-0.651
H12	3.756	0.354	-0.087

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4942	2.5076	3.9283	1.8798	1.0981	1.0975	2.2128	2.7148	4.1933	4.5585	4.5540
C2	1.4942		1.3510	2.5420	2.8005	2.1718	2.1669	1.0966	2.1090	2.7010	3.2630	3.2671
C3	2.5076	1.3510		1.5090	3.7995	3.3032	2.6663	2.1232	1.0987	2.1736	2.1633	2.1680
C4	3.9283	2.5420	1.5090		5.0813	4.6229	4.1738	2.7864	2.2241	1.1013	1.1050	1.1049
Cl5	1.8798	2.8005	3.7995	5.0813		2.3903	2.4146	3.1438	4.0045	5.2240	5.4368	5.9353
H6	1.0981	2.1718	3.3032	4.6229	2.3903		1.7988	2.5474	3.5879	4.7469	5.3955	5.1363
H7	1.0975	2.1669	2.6663	4.1738	2.4146	1.7988		3.1225	2.4093	4.6878	4.7120	4.6628
H8	2.2128	1.0966	2.1232	2.7864	3.1438	2.5474	3.1225		3.0886	2.4871	3.5523	3.5634
H9	2.7148	2.1090	1.0987	2.2241	4.0045	3.5879	2.4093	3.0886		3.1316	2.5850	2.5903
H10	4.1933	2.7010	2.1736	1.1013	5.2240	4.7469	4.6878	2.4871	3.1316		1.7874	1.7876
H11	4.5585	3.2630	2.1633	1.1050	5.4368	5.3955	4.7120	3.5523	2.5850	1.7874		1.7705
H12	4.5540	3.2671	2.1680	1.1049	5.9353	5.1363	4.6628	3.5634	2.5903	1.7876	1.7705

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	123.534	C1	C2	H8	116.489
C2	C1	Cl5	111.695	C2	C1	H6	112.928
C2	C1	H7	112.566	C2	C3	C4	125.358
C2	C3	H9	118.477	C3	C2	H8	119.977
C3	C4	H10	111.802	C3	C4	H11	110.749
C3	C4	H12	111.132	C4	C3	H9	116.165
Cl5	C1	H6	103.653	Cl5	C1	H7	105.351
H6	C1	H7	110.031	H10	C4	H11	108.221
H10	C4	H12	108.250	H11	C4	H12	106.483

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.422
2	C	0.070
3	C	0.110
4	C	-0.743
5	Cl	-0.102
6	H	0.193
7	H	0.180
8	H	0.122
9	H	0.116
10	H	0.152
11	H	0.163
12	H	0.160

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

	x	y	z	Total
	2.554	1.282	0.028	2.858
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.974	-2.435	-0.905
y	-2.435	-39.059	-0.620
z	-0.905	-0.620	-37.959

Traceless
	x	y	z
x	-2.466	-2.435	-0.905
y	-2.435	0.408	-0.620
z	-0.905	-0.620	2.057

Polar
3z²-r²	4.115
x²-y²	-1.916
xy	-2.435
xz	-0.905
yz	-0.620

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

	x	y	z
x	14.241	0.141	-0.766
y	0.141	7.877	-0.073
z	-0.766	-0.073	8.039

<r²> (average value of r²) Å²

<r²>	237.686
(<r²>)^1/2	15.417

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

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

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/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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