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/3-21G

	hartrees
Energy at 0K	-613.767242
Energy at 298.15K	-613.774294
HF Energy	-613.767242
Nuclear repulsion energy	202.553640

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3075	3.83
2	A'	3130	3020	9.05
3	A'	3116	3006	14.42
4	A'	3106	2997	10.26
5	A'	3039	2933	20.64
6	A'	1754	1692	1.48
7	A'	1559	1504	14.19
8	A'	1524	1471	2.43
9	A'	1468	1417	4.13
10	A'	1378	1330	0.43
11	A'	1359	1311	14.75
12	A'	1297	1252	19.87
13	A'	1132	1092	3.68
14	A'	1046	1010	9.58
15	A'	923	890	12.25
16	A'	671	647	18.05
17	A'	556	537	14.40
18	A'	336	325	1.65
19	A'	180	174	1.47
20	A"	3160	3049	4.23
21	A"	3083	2975	17.73
22	A"	1550	1496	8.96
23	A"	1213	1170	1.19
24	A"	1113	1074	0.44
25	A"	1012	976	47.89
26	A"	934	901	1.02
27	A"	751	724	1.00
28	A"	240	231	6.52
29	A"	204	196	1.45
30	A"	104	100	2.03

Unscaled Zero Point Vibrational Energy (zpe) 22061.0 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 21286.6 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/3-21G

A	B	C
0.32321	0.05971	0.05138

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.331	0.368	0.000
C2	0.000	1.058	0.000
C3	1.203	0.491	0.000
C4	2.503	1.257	0.000
Cl5	-1.185	-1.536	0.000
H6	-1.916	0.587	0.894
H7	-1.916	0.587	-0.894
H8	-0.091	2.146	0.000
H9	1.274	-0.593	0.000
H10	2.331	2.338	0.000
H11	3.103	1.001	0.883
H12	3.103	1.001	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4992	2.5368	3.9356	1.9094	1.0912	1.0912	2.1676	2.7757	4.1584	4.5644	4.5644
C2	1.4992		1.3301	2.5110	2.8521	2.1665	2.1665	1.0910	2.0852	2.6595	3.2263	3.2263
C3	2.5368	1.3301		1.5087	3.1325	3.2466	3.2466	2.1000	1.0864	2.1641	2.1558	2.1558
C4	3.9356	2.5110	1.5087		4.6262	4.5585	4.5585	2.7416	2.2212	1.0947	1.0977	1.0977
Cl5	1.9094	2.8521	3.1325	4.6262		2.4174	2.4174	3.8408	2.6331	5.2319	5.0594	5.0594
H6	1.0912	2.1665	3.2466	4.5585	2.4174		1.7881	2.5614	3.5168	4.6806	5.0359	5.3403
H7	1.0912	2.1665	3.2466	4.5585	2.4174	1.7881		2.5614	3.5168	4.6806	5.3403	5.0359
H8	2.1676	1.0910	2.1000	2.7416	3.8408	2.5614	2.5614		3.0593	2.4295	3.5051	3.5051
H9	2.7757	2.0852	1.0864	2.2212	2.6331	3.5168	3.5168	3.0593		3.1160	2.5817	2.5817
H10	4.1584	2.6595	2.1641	1.0947	5.2319	4.6806	4.6806	2.4295	3.1160		1.7784	1.7784
H11	4.5644	3.2263	2.1558	1.0977	5.0594	5.0359	5.3403	3.5051	2.5817	1.7784		1.7666
H12	4.5644	3.2263	2.1558	1.0977	5.0594	5.3403	5.0359	3.5051	2.5817	1.7784	1.7666

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	127.342	C1	C2	H8	112.668
C2	C1	Cl5	113.045	C2	C1	H6	112.566
C2	C1	H7	112.566	C2	C3	C4	124.271
C2	C3	H9	118.945	C3	C2	H8	119.990
C3	C4	H10	111.469	C3	C4	H11	110.616
C3	C4	H12	110.616	C4	C3	H9	116.783
Cl5	C1	H6	103.988	Cl5	C1	H7	103.988
H6	C1	H7	110.038	H10	C4	H11	108.422
H10	C4	H12	108.422	H11	C4	H12	107.155

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.564
2	C	-0.160
3	C	-0.158
4	C	-0.603
5	Cl	-0.062
6	H	0.261
7	H	0.261
8	H	0.196
9	H	0.217
10	H	0.195
11	H	0.208
12	H	0.208

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

	x	y	z	Total
	0.431	2.498	0.000	2.535
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.149	-3.057	0.000
y	-3.057	-39.333	0.000
z	0.000	0.000	-39.665

Traceless
	x	y	z
x	4.349	-3.057	0.000
y	-3.057	-1.926	0.000
z	0.000	0.000	-2.423

Polar
3z²-r²	-4.847
x²-y²	4.184
xy	-3.057
xz	0.000
yz	0.000

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

	x	y	z
x	8.974	0.344	0.000
y	0.344	8.290	0.000
z	0.000	0.000	4.096

<r²> (average value of r²) Å²

<r²>	213.038
(<r²>)^1/2	14.596

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-613.770626
Energy at 298.15K	-613.777627
HF Energy	-613.770626
Nuclear repulsion energy	197.936833

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3098	5.44
2	A	3176	3064	9.34
3	A	3148	3037	17.91
4	A	3137	3027	7.74
5	A	3121	3011	5.04
6	A	3082	2974	14.68
7	A	3039	2933	15.70
8	A	1726	1666	21.75
9	A	1554	1499	16.62
10	A	1547	1493	10.90
11	A	1533	1479	5.45
12	A	1465	1414	5.87
13	A	1385	1336	1.26
14	A	1373	1324	0.09
15	A	1268	1223	40.92
16	A	1217	1174	6.79
17	A	1128	1088	1.54
18	A	1108	1069	0.76
19	A	1084	1046	11.49
20	A	1016	981	41.07
21	A	964	931	12.66
22	A	883	852	3.75
23	A	822	793	7.63
24	A	599	578	91.50
25	A	507	489	2.80
26	A	337	325	10.56
27	A	285	275	2.48
28	A	206	199	1.88
29	A	153	148	2.91
30	A	90	87	0.60

Unscaled Zero Point Vibrational Energy (zpe) 22081.1 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 21306.1 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 B3LYP/3-21G

A	B	C
0.43266	0.04855	0.04637

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.733	0.922	0.031
C2	0.545	0.300	0.448
C3	1.599	0.181	-0.365
C4	2.920	-0.427	0.028
Cl5	-2.120	-0.444	-0.063
H6	-1.147	1.620	0.755
H7	-0.710	1.345	-0.971
H8	0.594	-0.065	1.470
H9	1.522	0.540	-1.391
H10	2.906	-0.767	1.068
H11	3.155	-1.284	-0.615
H12	3.734	0.301	-0.090

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4807	2.4785	3.8939	1.9490	1.0880	1.0879	2.1916	2.6932	4.1433	4.5169	4.5114
C2	1.4807		1.3364	2.5191	2.8137	2.1680	2.1628	1.0867	2.0960	2.6642	3.2333	3.2341
C3	2.4785	1.3364		1.5065	3.7832	3.2966	2.6555	2.1069	1.0896	2.1589	2.1520	2.1562
C4	3.8939	2.5191	1.5065		5.0413	4.6109	4.1608	2.7609	2.2143	1.0941	1.0978	1.0978
Cl5	1.9490	2.8137	3.7832	5.0413		2.4243	2.4523	3.1398	4.0000	5.1621	5.3706	5.9014
H6	1.0880	2.1680	3.2966	4.6109	2.4243		1.8016	2.5260	3.5913	4.7141	5.3689	5.1264
H7	1.0879	2.1628	2.6555	4.1608	2.4523	1.8016		3.1054	2.4095	4.6572	4.6881	4.6488
H8	2.1916	1.0867	2.1069	2.7609	3.1398	2.5260	3.1054		3.0682	2.4498	3.5211	3.5257
H9	2.6932	2.0960	1.0896	2.2143	4.0000	3.5913	2.4095	3.0682		3.1097	2.5686	2.5770
H10	4.1433	2.6642	2.1589	1.0941	5.1621	4.7141	4.6572	2.4498	3.1097		1.7788	1.7795
H11	4.5169	3.2333	2.1520	1.0978	5.3706	5.3689	4.6881	3.5211	2.5686	1.7788		1.7671
H12	4.5114	3.2341	2.1562	1.0978	5.9014	5.1264	4.6488	3.5257	2.5770	1.7795	1.7671

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	123.162	C1	C2	H8	116.377
C2	C1	Cl5	109.494	C2	C1	H6	114.265
C2	C1	H7	113.828	C2	C3	C4	124.670
C2	C3	H9	119.189	C3	C2	H8	120.461
C3	C4	H10	111.238	C3	C4	H11	110.461
C3	C4	H12	110.793	C4	C3	H9	116.141
Cl5	C1	H6	102.184	Cl5	C1	H7	104.081
H6	C1	H7	111.780	H10	C4	H11	108.487
H10	C4	H12	108.548	H11	C4	H12	107.187

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.537
2	C	-0.145
3	C	-0.141
4	C	-0.604
5	Cl	-0.104
6	H	0.259
7	H	0.250
8	H	0.202
9	H	0.191
10	H	0.205
11	H	0.215
12	H	0.210

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

	x	y	z	Total
	2.955	1.614	0.027	3.367
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.646	-3.139	-0.933
y	-3.139	-38.167	-0.701
z	-0.933	-0.701	-36.819

Traceless
	x	y	z
x	-3.153	-3.139	-0.933
y	-3.139	0.566	-0.701
z	-0.933	-0.701	2.587

Polar
3z²-r²	5.175
x²-y²	-2.479
xy	-3.139
xz	-0.933
yz	-0.701

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

	x	y	z
x	11.632	0.416	-0.865
y	0.416	5.537	-0.199
z	-0.865	-0.199	5.811

<r²> (average value of r²) Å²

<r²>	235.383
(<r²>)^1/2	15.342

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

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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