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 B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-613.767214
Energy at 298.15K	-613.774235
HF Energy	-613.767214
Nuclear repulsion energy	202.552353

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 B3LYPultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3074	3.84
2	A'	3129	3019	9.05
3	A'	3116	3006	14.42
4	A'	3105	2996	10.20
5	A'	3039	2932	20.63
6	A'	1754	1692	1.49
7	A'	1558	1504	14.20
8	A'	1523	1469	2.48
9	A'	1467	1415	4.11
10	A'	1376	1327	0.41
11	A'	1357	1310	14.67
12	A'	1295	1250	19.91
13	A'	1131	1091	3.66
14	A'	1046	1009	9.62
15	A'	922	889	12.26
16	A'	670	647	18.04
17	A'	556	537	14.39
18	A'	336	324	1.66
19	A'	178	172	1.46
20	A"	3160	3049	4.22
21	A"	3082	2974	17.72
22	A"	1550	1495	8.97
23	A"	1211	1168	1.20
24	A"	1112	1073	0.46
25	A"	1010	975	47.91
26	A"	933	900	1.03
27	A"	749	723	0.96
28	A"	238	229	6.52
29	A"	199	192	1.44
30	A"	95	92	2.05

Unscaled Zero Point Vibrational Energy (zpe) 22040.1 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 21266.5 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 B3LYPultrafine/3-21G

A	B	C
0.32318	0.05971	0.05138

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

Geometric Data calculated at B3LYPultrafine/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	-0.090	2.146	0.000
H9	1.273	-0.593	0.000
H10	2.332	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	1.9095	1.0912	1.0912	2.1677	2.7756	4.1586	4.5645	4.5645
C2	1.4992		1.3301	2.5111	2.8521	2.1665	2.1665	1.0910	2.0851	2.6596	3.2263	3.2263
C3	2.5368	1.3301		1.5087	3.1325	3.2465	3.2465	2.1000	1.0864	2.1641	2.1558	2.1558
C4	3.9356	2.5111	1.5087		4.6262	4.5585	4.5585	2.7417	2.2212	1.0947	1.0977	1.0977
Cl5	1.9095	2.8521	3.1325	4.6262		2.4174	2.4174	3.8409	2.6329	5.2319	5.0593	5.0593
H6	1.0912	2.1665	3.2465	4.5585	2.4174		1.7881	2.5615	3.5166	4.6807	5.0359	5.3404
H7	1.0912	2.1665	3.2465	4.5585	2.4174	1.7881		2.5615	3.5166	4.6807	5.3404	5.0359
H8	2.1677	1.0910	2.1000	2.7417	3.8409	2.5615	2.5615		3.0592	2.4297	3.5052	3.5052
H9	2.7756	2.0851	1.0864	2.2212	2.6329	3.5166	3.5166	3.0592		3.1159	2.5817	2.5817
H10	4.1586	2.6596	2.1641	1.0947	5.2319	4.6807	4.6807	2.4297	3.1159		1.7784	1.7784
H11	4.5645	3.2263	2.1558	1.0977	5.0593	5.0359	5.3404	3.5052	2.5817	1.7784		1.7665
H12	4.5645	3.2263	2.1558	1.0977	5.0593	5.3404	5.0359	3.5052	2.5817	1.7784	1.7665

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	127.340	C1	C2	H8	112.670
C2	C1	Cl5	113.043	C2	C1	H6	112.565
C2	C1	H7	112.565	C2	C3	C4	124.276
C2	C3	H9	118.940	C3	C2	H8	119.991
C3	C4	H10	111.469	C3	C4	H11	110.616
C3	C4	H12	110.616	C4	C3	H9	116.783
Cl5	C1	H6	103.986	Cl5	C1	H7	103.986
H6	C1	H7	110.044	H10	C4	H11	108.424
H10	C4	H12	108.424	H11	C4	H12	107.152

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/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	-39.664

Traceless
	x	y	z
x	4.350	-3.057	0.000
y	-3.057	-1.927	0.000
z	0.000	0.000	-2.423

Polar
3z²-r²	-4.846
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	8.973	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 B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-613.770625
Energy at 298.15K	-613.777629
HF Energy	-613.770625
Nuclear repulsion energy	197.938025

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 B3LYPultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3098	5.43
2	A	3175	3064	9.37
3	A	3147	3036	17.97
4	A	3136	3026	7.76
5	A	3120	3011	4.95
6	A	3082	2973	14.66
7	A	3039	2932	15.68
8	A	1727	1666	21.84
9	A	1554	1499	16.67
10	A	1548	1493	10.86
11	A	1533	1479	5.45
12	A	1466	1414	5.87
13	A	1385	1336	1.26
14	A	1373	1325	0.10
15	A	1268	1224	40.43
16	A	1217	1174	7.15
17	A	1128	1088	1.60
18	A	1108	1069	0.79
19	A	1084	1046	11.54
20	A	1016	980	41.05
21	A	965	931	12.68
22	A	883	852	3.81
23	A	822	793	7.65
24	A	600	579	91.60
25	A	507	489	2.77
26	A	338	326	10.48
27	A	286	276	2.48
28	A	206	199	1.83
29	A	155	149	2.95
30	A	89	86	0.62

Unscaled Zero Point Vibrational Energy (zpe) 22081.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 21306.8 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 B3LYPultrafine/3-21G

A	B	C
0.43227	0.04856	0.04637

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.733	0.922	0.029
C2	0.545	0.303	0.447
C3	1.598	0.179	-0.366
C4	2.920	-0.426	0.029
Cl5	-2.120	-0.444	-0.062
H6	-1.148	1.622	0.751
H7	-0.710	1.343	-0.974
H8	0.595	-0.057	1.471
H9	1.521	0.533	-1.394
H10	2.907	-0.760	1.071
H11	3.153	-1.289	-0.609
H12	3.734	0.299	-0.095

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4807	2.4787	3.8939	1.9489	1.0880	1.0880	2.1917	2.6934	4.1433	4.5164	4.5120
C2	1.4807		1.3364	2.5191	2.8142	2.1680	2.1628	1.0867	2.0961	2.6642	3.2327	3.2347
C3	2.4787	1.3364		1.5065	3.7821	3.2975	2.6558	2.1068	1.0896	2.1589	2.1518	2.1563
C4	3.8939	2.5191	1.5065		5.0406	4.6114	4.1611	2.7606	2.2143	1.0941	1.0979	1.0979
Cl5	1.9489	2.8142	3.7821	5.0406		2.4242	2.4521	3.1422	3.9976	5.1629	5.3683	5.9010
H6	1.0880	2.1680	3.2975	4.6114	2.4242		1.8015	2.5253	3.5927	4.7140	5.3688	5.1284
H7	1.0880	2.1628	2.6558	4.1611	2.4521	1.8015		3.1055	2.4101	4.6573	4.6887	4.6488
H8	2.1917	1.0867	2.1068	2.7606	3.1422	2.5253	3.1055		3.0682	2.4495	3.5200	3.5263
H9	2.6934	2.0961	1.0896	2.2143	3.9976	3.5927	2.4101	3.0682		3.1097	2.5688	2.5767
H10	4.1433	2.6642	2.1589	1.0941	5.1629	4.7140	4.6573	2.4495	3.1097		1.7788	1.7795
H11	4.5164	3.2327	2.1518	1.0979	5.3683	5.3688	4.6887	3.5200	2.5688	1.7788		1.7672
H12	4.5120	3.2347	2.1563	1.0979	5.9010	5.1284	4.6488	3.5263	2.5767	1.7795	1.7672

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	123.170	C1	C2	H8	116.383
C2	C1	Cl5	109.526	C2	C1	H6	114.263
C2	C1	H7	113.829	C2	C3	C4	124.669
C2	C3	H9	119.187	C3	C2	H8	120.446
C3	C4	H10	111.238	C3	C4	H11	110.446
C3	C4	H12	110.806	C4	C3	H9	116.144
Cl5	C1	H6	102.178	Cl5	C1	H7	104.069
H6	C1	H7	111.768	H10	C4	H11	108.484
H10	C4	H12	108.554	H11	C4	H12	107.186

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/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
	2.954	1.614	0.023	3.366
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.642	-3.147	-0.923
y	-3.147	-38.174	-0.690
z	-0.923	-0.690	-36.810

Traceless
	x	y	z
x	-3.150	-3.147	-0.923
y	-3.147	0.552	-0.690
z	-0.923	-0.690	2.598

Polar
3z²-r²	5.196
x²-y²	-2.468
xy	-3.147
xz	-0.923
yz	-0.690

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

	x	y	z
x	11.629	0.411	-0.865
y	0.411	5.535	-0.193
z	-0.865	-0.193	5.815

<r²> (average value of r²) Å²

<r²>	235.351
(<r²>)^1/2	15.341

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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