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 B3LYP/STO-3G

	hartrees
Energy at 0K	-609.912041
Energy at 298.15K	-609.918761
HF Energy	-609.912041
Nuclear repulsion energy	202.291217

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3108	0.70
2	A'	3445	3075	5.47
3	A'	3426	3057	9.32
4	A'	3314	2958	0.83
5	A'	3299	2944	0.80
6	A'	1888	1685	1.11
7	A'	1675	1495	6.73
8	A'	1620	1445	0.65
9	A'	1569	1400	2.15
10	A'	1414	1262	31.84
11	A'	1406	1255	0.56
12	A'	1371	1223	4.48
13	A'	1194	1066	2.88
14	A'	1107	988	7.61
15	A'	982	876	5.81
16	A'	789	705	12.40
17	A'	605	540	2.27
18	A'	342	306	0.84
19	A'	168	150	1.67
20	A"	3446	3075	0.35
21	A"	3421	3053	0.03
22	A"	1667	1488	4.41
23	A"	1258	1123	0.04
24	A"	1154	1030	0.44
25	A"	1073	958	21.09
26	A"	990	884	0.14
27	A"	761	679	0.05
28	A"	241	215	3.99
29	A"	177	158	0.16
30	A"	80	72	1.60

Unscaled Zero Point Vibrational Energy (zpe) 23682.6 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 21134.4 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 B3LYP/STO-3G

A	B	C
0.32863	0.05919	0.05113

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.347	0.322	0.000
C2	0.000	1.057	0.000
C3	1.210	0.488	0.000
C4	2.528	1.263	0.000
Cl5	-1.191	-1.520	0.000
H6	-1.943	0.583	0.898
H7	-1.943	0.583	-0.898
H8	-0.109	2.152	0.000
H9	1.285	-0.610	0.000
H10	2.351	2.349	0.000
H11	3.128	1.004	0.889
H12	3.128	1.004	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5350	2.5629	3.9883	1.8483	1.1088	1.1088	2.2105	2.7922	4.2172	4.6136	4.6136
C2	1.5350		1.3376	2.5367	2.8391	2.1920	2.1920	1.1008	2.1050	2.6823	3.2525	3.2525
C3	2.5629	1.3376		1.5292	3.1300	3.2798	3.2798	2.1240	1.1005	2.1828	2.1761	2.1761
C4	3.9883	2.5367	1.5292		4.6453	4.6107	4.6107	2.7830	2.2486	1.1001	1.1037	1.1037
Cl5	1.8483	2.8391	3.1300	4.6453		2.4076	2.4076	3.8287	2.6376	5.2452	5.0809	5.0809
H6	1.1088	2.1920	3.2798	4.6107	2.4076		1.7959	2.5752	3.5564	4.7283	5.0882	5.3930
H7	1.1088	2.1920	3.2798	4.6107	2.4076	1.7959		2.5752	3.5564	4.7283	5.3930	5.0882
H8	2.2105	1.1008	2.1240	2.7830	3.8287	2.5752	2.5752		3.0944	2.4674	3.5479	3.5479
H9	2.7922	2.1050	1.1005	2.2486	2.6376	3.5564	3.5564	3.0944		3.1453	2.6066	2.6066
H10	4.2172	2.6823	2.1828	1.1001	5.2452	4.7283	4.7283	2.4674	3.1453		1.7900	1.7900
H11	4.6136	3.2525	2.1761	1.1037	5.0809	5.0882	5.3930	3.5479	2.6066	1.7900		1.7789
H12	4.6136	3.2525	2.1761	1.1037	5.0809	5.3930	5.0882	3.5479	2.6066	1.7900	1.7789

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	126.169	C1	C2	H8	112.962
C2	C1	Cl5	113.780	C2	C1	H6	110.988
C2	C1	H7	110.988	C2	C3	C4	124.332
C2	C3	H9	119.080	C3	C2	H8	120.869
C3	C4	H10	111.183	C3	C4	H11	110.443
C3	C4	H12	110.443	C4	C3	H9	116.588
Cl5	C1	H6	106.306	Cl5	C1	H7	106.306
H6	C1	H7	108.158	H10	C4	H11	108.634
H10	C4	H12	108.634	H11	C4	H12	107.398

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.102
2	C	-0.081
3	C	-0.068
4	C	-0.223
5	Cl	-0.162
6	H	0.110
7	H	0.110
8	H	0.079
9	H	0.090
10	H	0.080
11	H	0.085
12	H	0.085

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

	x	y	z	Total
	0.298	2.217	0.000	2.237
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.013	-2.594	0.000
y	-2.594	-36.893	0.000
z	0.000	0.000	-36.046

Traceless
	x	y	z
x	3.456	-2.594	0.000
y	-2.594	-2.364	0.000
z	0.000	0.000	-1.092

Polar
3z²-r²	-2.185
x²-y²	3.880
xy	-2.594
xz	0.000
yz	0.000

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

	x	y	z
x	5.441	0.019	0.000
y	0.019	4.855	0.000
z	0.000	0.000	2.025

<r²> (average value of r²) Å²

<r²>	212.531
(<r²>)^1/2	14.578

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-609.914781
Energy at 298.15K	-609.921511
HF Energy	-609.914781
Nuclear repulsion energy	197.859324

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3484	3110	0.73
2	A	3464	3091	1.92
3	A	3451	3080	5.46
4	A	3445	3074	0.22
5	A	3430	3061	10.99
6	A	3337	2978	0.72
7	A	3298	2943	0.25
8	A	1859	1659	12.58
9	A	1671	1491	8.02
10	A	1664	1485	5.11
11	A	1616	1442	1.31
12	A	1566	1397	2.64
13	A	1428	1274	1.71
14	A	1413	1261	0.58
15	A	1357	1211	38.44
16	A	1271	1134	1.70
17	A	1186	1058	2.65
18	A	1152	1028	0.66
19	A	1142	1019	7.29
20	A	1078	962	17.55
21	A	1015	906	7.21
22	A	926	827	3.52
23	A	857	765	17.84
24	A	765	682	25.37
25	A	508	454	2.21
26	A	358	320	3.15
27	A	279	249	1.60
28	A	188	168	1.15
29	A	149	133	1.61
30	A	82	73	0.62

Unscaled Zero Point Vibrational Energy (zpe) 23719.6 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 21167.3 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 B3LYP/STO-3G

A	B	C
0.44680	0.04810	0.04619

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.791	0.880	0.027
C2	0.545	0.291	0.456
C3	1.595	0.174	-0.372
C4	2.953	-0.402	0.029
Cl5	-2.113	-0.437	-0.062
H6	-1.172	1.623	0.752
H7	-0.737	1.332	-0.980
H8	0.609	-0.048	1.499
H9	1.506	0.515	-1.416
H10	2.952	-0.717	1.083
H11	3.201	-1.274	-0.601
H12	3.750	0.348	-0.116

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5213	2.5199	3.9573	1.8682	1.1068	1.1050	2.2335	2.7364	4.2045	4.5787	4.5742
C2	1.5213		1.3428	2.5423	2.8038	2.1930	2.1883	1.0990	2.1160	2.6846	3.2588	3.2567
C3	2.5199	1.3428		1.5288	3.7712	3.3197	2.6739	2.1272	1.1015	2.1804	2.1743	2.1769
C4	3.9573	2.5423	1.5288		5.0672	4.6518	4.2004	2.7896	2.2415	1.1000	1.1038	1.1038
Cl5	1.8682	2.8038	3.7712	5.0672		2.4073	2.4218	3.1620	3.9794	5.2009	5.4061	5.9158
H6	1.1068	2.1930	3.3197	4.6518	2.4073		1.8099	2.5539	3.6192	4.7534	5.4169	5.1581
H7	1.1050	2.1883	2.6739	4.2004	2.4218	1.8099		3.1407	2.4265	4.6977	4.7373	4.6745
H8	2.2335	1.0990	2.1272	2.7896	3.1620	2.5539	3.1407		3.1015	2.4724	3.5537	3.5544
H9	2.7364	2.1160	1.1015	2.2415	3.9794	3.6192	2.4265	3.1015		3.1394	2.5959	2.5989
H10	4.2045	2.6846	2.1804	1.1000	5.2009	4.7534	4.6977	2.4724	3.1394		1.7907	1.7912
H11	4.5787	3.2588	2.1743	1.1038	5.4061	5.4169	4.7373	3.5537	2.5959	1.7907		1.7796
H12	4.5742	3.2567	2.1769	1.1038	5.9158	5.1581	4.6745	3.5544	2.5989	1.7912	1.7796

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	123.126	C1	C2	H8	116.015
C2	C1	Cl5	111.218	C2	C1	H6	112.157
C2	C1	H7	111.890	C2	C3	C4	124.458
C2	C3	H9	119.592	C3	C2	H8	120.858
C3	C4	H10	111.034	C3	C4	H11	110.319
C3	C4	H12	110.528	C4	C3	H9	115.949
Cl5	C1	H6	105.144	Cl5	C1	H7	106.230
H6	C1	H7	109.831	H10	C4	H11	108.688
H10	C4	H12	108.736	H11	C4	H12	107.438

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.101
2	C	-0.077
3	C	-0.059
4	C	-0.224
5	Cl	-0.174
6	H	0.109
7	H	0.107
8	H	0.083
9	H	0.078
10	H	0.084
11	H	0.087
12	H	0.085

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

	x	y	z	Total
	2.311	1.421	0.025	2.713
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.859	-2.486	-0.624
y	-2.486	-35.114	-0.402
z	-0.624	-0.402	-34.329

Traceless
	x	y	z
x	-3.137	-2.486	-0.624
y	-2.486	0.980	-0.402
z	-0.624	-0.402	2.157

Polar
3z²-r²	4.314
x²-y²	-2.745
xy	-2.486
xz	-0.624
yz	-0.402

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

	x	y	z
x	6.841	0.220	-0.724
y	0.220	2.959	-0.113
z	-0.724	-0.113	3.365

<r²> (average value of r²) Å²

<r²>	234.920
(<r²>)^1/2	15.327

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

using model chemistry: B3LYP/STO-3G

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: B3LYP/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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