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 HF/3-21G*

	hartrees
Energy at 0K	-612.066529
Energy at 298.15K	-612.073853
HF Energy	-612.066529
Nuclear repulsion energy	205.517470

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3357	3030	5.22
2	A'	3307	2985	12.31
3	A'	3261	2944	16.61
4	A'	3256	2939	14.74
5	A'	3190	2879	25.62
6	A'	1898	1713	2.14
7	A'	1664	1502	13.53
8	A'	1641	1481	5.17
9	A'	1582	1428	4.28
10	A'	1488	1343	6.04
11	A'	1481	1336	15.37
12	A'	1425	1287	7.53
13	A'	1214	1096	5.08
14	A'	1086	980	8.14
15	A'	981	885	9.37
16	A'	733	662	25.64
17	A'	618	558	13.85
18	A'	366	330	1.56
19	A'	193	174	0.97
20	A"	3304	2982	4.62
21	A"	3234	2919	22.97
22	A"	1656	1495	9.06
23	A"	1353	1221	1.66
24	A"	1219	1101	0.21
25	A"	1122	1012	58.80
26	A"	1058	955	0.04
27	A"	841	760	0.68
28	A"	258	233	7.28
29	A"	200	180	0.52
30	A"	105	95	2.07

Unscaled Zero Point Vibrational Energy (zpe) 23545.1 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 21251.8 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 HF/3-21G*

A	B	C
0.35029	0.06012	0.05230

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.319	0.293	0.000
C2	0.000	1.020	0.000
C3	1.203	0.492	0.000
C4	2.479	1.298	0.000
Cl5	-1.177	-1.513	0.000
H6	-1.894	0.545	0.878
H7	-1.894	0.545	-0.878
H8	-0.119	2.091	0.000
H9	1.317	-0.575	0.000
H10	2.277	2.362	0.000
H11	3.077	1.063	0.875
H12	3.077	1.063	-0.875

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5062	2.5301	3.9291	1.8113	1.0793	1.0793	2.1612	2.7761	4.1489	4.5480	4.5480
C2	1.5062		1.3136	2.4947	2.7927	2.1411	2.1411	1.0773	2.0688	2.6431	3.1992	3.1992
C3	2.5301	1.3136		1.5093	3.1120	3.2197	3.2197	2.0744	1.0735	2.1565	2.1455	2.1455
C4	3.9291	2.4947	1.5093		4.6119	4.5237	4.5237	2.7165	2.2042	1.0832	1.0856	1.0856
Cl5	1.8113	2.7927	3.1120	4.6119		2.3493	2.3493	3.7553	2.6652	5.1910	5.0494	5.0494
H6	1.0793	2.1411	3.2197	4.5237	2.3493		1.7560	2.5119	3.5131	4.6336	4.9980	5.2965
H7	1.0793	2.1411	3.2197	4.5237	2.3493	1.7560		2.5119	3.5131	4.6336	5.2965	4.9980
H8	2.1612	1.0773	2.0744	2.7165	3.7553	2.5119	2.5119		3.0283	2.4114	3.4694	3.4694
H9	2.7761	2.0688	1.0735	2.2042	2.6652	3.5131	3.5131	3.0283		3.0902	2.5582	2.5582
H10	4.1489	2.6431	2.1565	1.0832	5.1910	4.6336	4.6336	2.4114	3.0902		1.7592	1.7592
H11	4.5480	3.1992	2.1455	1.0856	5.0494	4.9980	5.2965	3.4694	2.5582	1.7592		1.7504
H12	4.5480	3.1992	2.1455	1.0856	5.0494	5.2965	4.9980	3.4694	2.5582	1.7592	1.7504

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	127.469	C1	C2	H8	112.493
C2	C1	Cl5	114.351	C2	C1	H6	110.728
C2	C1	H7	110.728	C2	C3	C4	124.041
C2	C3	H9	119.811	C3	C2	H8	120.038
C3	C4	H10	111.513	C3	C4	H11	110.473
C3	C4	H12	110.473	C4	C3	H9	116.148
Cl5	C1	H6	105.936	Cl5	C1	H7	105.936
H6	C1	H7	108.868	H10	C4	H11	108.405
H10	C4	H12	108.405	H11	C4	H12	107.445

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.514
2	C	-0.229
3	C	-0.216
4	C	-0.624
5	Cl	-0.093
6	H	0.269
7	H	0.269
8	H	0.231
9	H	0.256
10	H	0.210
11	H	0.220
12	H	0.220

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

	x	y	z	Total
	0.381	2.250	0.000	2.282
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.942	-2.945	0.000
y	-2.945	-39.444	0.000
z	0.000	0.000	-40.354

Traceless
	x	y	z
x	3.957	-2.945	0.000
y	-2.945	-1.296	0.000
z	0.000	0.000	-2.661

Polar
3z²-r²	-5.323
x²-y²	3.502
xy	-2.945
xz	0.000
yz	0.000

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

	x	y	z
x	8.893	0.121	0.000
y	0.121	7.836	0.000
z	0.000	0.000	4.293

<r²> (average value of r²) Å²

<r²>	210.129
(<r²>)^1/2	14.496

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-612.068766
Energy at 298.15K	-612.076068
HF Energy	-612.068766
Nuclear repulsion energy	201.316664

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3350	3024	12.64
2	A	3332	3007	1.51
3	A	3313	2990	16.83
4	A	3277	2958	13.74
5	A	3266	2947	11.34
6	A	3235	2920	21.25
7	A	3191	2880	23.77
8	A	1885	1701	7.59
9	A	1662	1500	13.34
10	A	1655	1494	10.15
11	A	1647	1486	6.52
12	A	1582	1428	4.70
13	A	1493	1348	4.45
14	A	1479	1335	0.12
15	A	1425	1286	45.71
16	A	1330	1200	1.76
17	A	1227	1108	1.74
18	A	1217	1098	0.20
19	A	1128	1018	46.16
20	A	1111	1003	15.24
21	A	1049	947	6.42
22	A	979	884	1.77
23	A	894	807	7.12
24	A	703	635	90.54
25	A	541	489	2.48
26	A	384	346	5.18
27	A	305	275	2.72
28	A	208	187	1.52
29	A	168	152	1.74
30	A	89	80	0.47

Unscaled Zero Point Vibrational Energy (zpe) 23561.0 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 21266.1 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 HF/3-21G*

A	B	C
0.48263	0.04920	0.04730

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

Geometric Data calculated at HF/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	0.845	0.103
C2	0.528	0.190	0.445
C3	1.590	0.240	-0.331
C4	2.919	-0.395	-0.004
Cl5	-2.094	-0.407	-0.098
H6	-1.121	1.494	0.889
H7	-0.727	1.385	-0.827
H8	0.555	-0.336	1.381
H9	1.538	0.761	-1.272
H10	2.886	-0.904	0.951
H11	3.191	-1.117	-0.768
H12	3.703	0.355	0.032

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4963	2.4782	3.8961	1.8312	1.0774	1.0768	2.1890	2.6905	4.1437	4.5085	4.5035
C2	1.4963		1.3163	2.5019	2.7438	2.1486	2.1493	1.0744	2.0717	2.6486	3.2052	3.2058
C3	2.4782	1.3163		1.5079	3.7485	3.2270	2.6318	2.0820	1.0768	2.1519	2.1435	2.1464
C4	3.8961	2.5019	1.5079		5.0140	4.5481	4.1393	2.7406	2.2020	1.0829	1.0856	1.0857
Cl5	1.8312	2.7438	3.7485	5.0140		2.3533	2.3698	3.0347	3.9922	5.1142	5.3753	5.8486
H6	1.0774	2.1486	3.2270	4.5481	2.3533		1.7648	2.5296	3.5038	4.6703	5.3066	5.0300
H7	1.0768	2.1493	2.6318	4.1393	2.3698	1.7648		3.0791	2.3906	4.6319	4.6490	4.6280
H8	2.1890	1.0744	2.0820	2.7406	3.0347	2.5296	3.0791		3.0343	2.4380	3.4901	3.4941
H9	2.6905	2.0717	1.0768	2.2020	3.9922	3.5038	2.3906	3.0343		3.0871	2.5522	2.5595
H10	4.1437	2.6486	2.1519	1.0829	5.1142	4.6703	4.6319	2.4380	3.0871		1.7589	1.7595
H11	4.5085	3.2052	2.1435	1.0856	5.3753	5.3066	4.6490	3.4901	2.5522	1.7589		1.7514
H12	4.5035	3.2058	2.1464	1.0857	5.8486	5.0300	4.6280	3.4941	2.5595	1.7595	1.7514

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	123.429	C1	C2	H8	115.782
C2	C1	Cl5	110.692	C2	C1	H6	112.174
C2	C1	H7	112.272	C2	C3	C4	124.574
C2	C3	H9	119.585	C3	C2	H8	120.789
C3	C4	H10	111.258	C3	C4	H11	110.417
C3	C4	H12	110.647	C4	C3	H9	115.841
Cl5	C1	H6	105.038	Cl5	C1	H7	106.247
H6	C1	H7	110.011	H10	C4	H11	108.416
H10	C4	H12	108.459	H11	C4	H12	107.529

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.509
2	C	-0.221
3	C	-0.198
4	C	-0.626
5	Cl	-0.106
6	H	0.270
7	H	0.264
8	H	0.240
9	H	0.225
10	H	0.218
11	H	0.224
12	H	0.219

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

	x	y	z	Total
	2.438	1.468	0.145	2.850
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.042	-2.403	-1.141
y	-2.403	-38.488	-1.086
z	-1.141	-1.086	-37.685

Traceless
	x	y	z
x	-2.955	-2.403	-1.141
y	-2.403	0.875	-1.086
z	-1.141	-1.086	2.080

Polar
3z²-r²	4.160
x²-y²	-2.554
xy	-2.403
xz	-1.141
yz	-1.086

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

	x	y	z
x	10.475	0.482	-1.033
y	0.482	5.533	-0.357
z	-1.033	-0.357	5.863

<r²> (average value of r²) Å²

<r²>	231.410
(<r²>)^1/2	15.212

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

using model chemistry: HF/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: HF/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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