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/6-31G**

	hartrees
Energy at 0K	-616.829318
Energy at 298.15K	-616.836359
HF Energy	-616.829318
Nuclear repulsion energy	204.390206

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3051	8.89
2	A'	3129	3007	16.84
3	A'	3117	2995	16.59
4	A'	3068	2948	21.23
5	A'	3030	2911	29.75
6	A'	1766	1696	0.93
7	A'	1506	1447	9.72
8	A'	1486	1428	1.73
9	A'	1428	1372	1.96
10	A'	1341	1288	8.53
11	A'	1332	1279	31.27
12	A'	1303	1252	7.61
13	A'	1125	1081	0.24
14	A'	1048	1007	11.11
15	A'	916	880	10.47
16	A'	704	677	21.90
17	A'	582	559	7.20
18	A'	335	322	1.48
19	A'	171	164	0.91
20	A"	3114	2992	8.65
21	A"	3081	2960	22.55
22	A"	1493	1435	5.78
23	A"	1199	1152	2.03
24	A"	1073	1031	0.17
25	A"	999	959	29.24
26	A"	952	914	0.02
27	A"	731	702	0.40
28	A"	239	230	3.90
29	A"	206	198	1.98
30	A"	108	104	1.55

Unscaled Zero Point Vibrational Energy (zpe) 21878.1 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 21020.5 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/6-31G**

A	B	C
0.34917	0.05931	0.05167

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.315	0.296	0.000
C2	0.000	1.019	0.000
C3	1.225	0.495	0.000
C4	2.495	1.295	0.000
Cl5	-1.197	-1.515	0.000
H6	-1.905	0.557	0.883
H7	-1.905	0.557	-0.883
H8	-0.120	2.104	0.000
H9	1.330	-0.588	0.000
H10	2.299	2.371	0.000
H11	3.108	1.060	0.879
H12	3.108	1.060	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5002	2.5476	3.9380	1.8150	1.0939	1.0939	2.1669	2.7892	4.1668	4.5732	4.5732
C2	1.5002		1.3325	2.5098	2.8021	2.1503	2.1503	1.0918	2.0864	2.6670	3.2299	3.2299
C3	2.5476	1.3325		1.5005	3.1470	3.2533	3.2533	2.0974	1.0882	2.1618	2.1533	2.1533
C4	3.9380	2.5098	1.5005		4.6389	4.5480	4.5480	2.7370	2.2138	1.0941	1.0971	1.0971
Cl5	1.8150	2.8021	3.1470	4.6389		2.3608	2.3608	3.7757	2.6917	5.2268	5.0923	5.0923
H6	1.0939	2.1503	3.2533	4.5480	2.3608		1.7664	2.5223	3.5442	4.6633	5.0383	5.3376
H7	1.0939	2.1503	3.2533	4.5480	2.3608	1.7664		2.5223	3.5442	4.6633	5.3376	5.0383
H8	2.1669	1.0918	2.0974	2.7370	3.7757	2.5223	2.5223		3.0582	2.4334	3.5043	3.5043
H9	2.7892	2.0864	1.0882	2.2138	2.6917	3.5442	3.5442	3.0582		3.1138	2.5785	2.5785
H10	4.1668	2.6670	2.1618	1.0941	5.2268	4.6633	4.6633	2.4334	3.1138		1.7737	1.7737
H11	4.5732	3.2299	2.1533	1.0971	5.0923	5.0383	5.3376	3.5043	2.5785	1.7737		1.7581
H12	4.5732	3.2299	2.1533	1.0971	5.0923	5.3376	5.0383	3.5043	2.5785	1.7737	1.7581

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	128.048	C1	C2	H8	112.483
C2	C1	Cl5	115.063	C2	C1	H6	111.008
C2	C1	H7	111.008	C2	C3	C4	124.624
C2	C3	H9	118.715	C3	C2	H8	119.468
C3	C4	H10	111.904	C3	C4	H11	111.027
C3	C4	H12	111.027	C4	C3	H9	116.661
Cl5	C1	H6	105.822	Cl5	C1	H7	105.822
H6	C1	H7	107.680	H10	C4	H11	108.083
H10	C4	H12	108.083	H11	C4	H12	106.498

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.316
2	C	-0.068
3	C	-0.040
4	C	-0.356
5	Cl	-0.091
6	H	0.161
7	H	0.161
8	H	0.090
9	H	0.109
10	H	0.109
11	H	0.120
12	H	0.120

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

	x	y	z	Total
	0.347	2.036	0.000	2.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.289	-2.592	0.000
y	-2.592	-38.500	0.000
z	0.000	0.000	-39.024

Traceless
	x	y	z
x	3.473	-2.592	0.000
y	-2.592	-1.343	0.000
z	0.000	0.000	-2.130

Polar
3z²-r²	-4.260
x²-y²	3.211
xy	-2.592
xz	0.000
yz	0.000

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

	x	y	z
x	9.888	0.472	0.000
y	0.472	8.494	0.000
z	0.000	0.000	4.927

<r²> (average value of r²) Å²

<r²>	211.854
(<r²>)^1/2	14.555

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-616.831930
Energy at 298.15K	-616.838942
HF Energy	-616.831930
Nuclear repulsion energy	200.101193

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3046	21.16
2	A	3155	3031	1.95
3	A	3141	3018	26.71
4	A	3121	2999	5.28
5	A	3095	2974	17.12
6	A	3083	2962	19.79
7	A	3032	2913	25.22
8	A	1747	1679	15.08
9	A	1504	1445	12.12
10	A	1495	1437	1.95
11	A	1492	1434	6.93
12	A	1427	1371	1.55
13	A	1350	1298	4.23
14	A	1338	1286	1.07
15	A	1283	1232	51.08
16	A	1206	1159	3.64
17	A	1125	1081	0.68
18	A	1097	1054	3.33
19	A	1071	1029	0.58
20	A	1008	968	27.11
21	A	956	919	10.15
22	A	891	857	3.51
23	A	801	770	10.21
24	A	661	635	75.81
25	A	495	475	1.78
26	A	349	335	6.16
27	A	279	268	1.99
28	A	212	204	1.23
29	A	158	152	2.56
30	A	89	86	0.33

Unscaled Zero Point Vibrational Energy (zpe) 21915.5 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 21056.4 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 B3LYPultrafine/6-31G**

A	B	C
0.48397	0.04845	0.04671

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.767	0.838	0.093
C2	0.528	0.199	0.453
C3	1.605	0.218	-0.338
C4	2.935	-0.387	-0.001
Cl5	-2.114	-0.404	-0.094
H6	-1.129	1.516	0.868
H7	-0.714	1.369	-0.858
H8	0.570	-0.297	1.421
H9	1.532	0.711	-1.308
H10	2.924	-0.865	0.983
H11	3.220	-1.142	-0.745
H12	3.727	0.372	-0.005

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4886	2.4894	3.9003	1.8421	1.0915	1.0905	2.2006	2.6949	4.1611	4.5295	4.5194
C2	1.4886		1.3364	2.5181	2.7644	2.1571	2.1521	1.0889	2.0910	2.6742	3.2368	3.2364
C3	2.4894	1.3364		1.4991	3.7786	3.2576	2.6405	2.1053	1.0911	2.1575	2.1498	2.1533
C4	3.9003	2.5181	1.4991		5.0493	4.5704	4.1387	2.7611	2.2098	1.0936	1.0971	1.0971
Cl5	1.8421	2.7644	3.7786	5.0493		2.3634	2.3855	3.0839	4.0009	5.1720	5.4235	5.8929
H6	1.0915	2.1571	3.2576	4.5704	2.3634		1.7815	2.5457	3.5301	4.7016	5.3455	5.0647
H7	1.0905	2.1521	2.6405	4.1387	2.3855	1.7815		3.1020	2.3826	4.6487	4.6678	4.6306
H8	2.2006	1.0889	2.1053	2.7611	3.0839	2.5457	3.1020		3.0649	2.4608	3.5253	3.5286
H9	2.6949	2.0910	1.0911	2.2098	4.0009	3.5301	2.3826	3.0649		3.1096	2.5690	2.5756
H10	4.1611	2.6742	2.1575	1.0936	5.1720	4.7016	4.6487	2.4608	3.1096		1.7743	1.7746
H11	4.5295	3.2368	2.1498	1.0971	5.4235	5.3455	4.6678	3.5253	2.5690	1.7743		1.7589
H12	4.5194	3.2364	2.1533	1.0971	5.8929	5.0647	4.6306	3.5286	2.5756	1.7746	1.7589

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	123.483	C1	C2	H8	116.388
C2	C1	Cl5	111.756	C2	C1	H6	112.534
C2	C1	H7	112.188	C2	C3	C4	125.174
C2	C3	H9	118.597	C3	C2	H8	120.127
C3	C4	H10	111.693	C3	C4	H11	110.858
C3	C4	H12	111.134	C4	C3	H9	116.228
Cl5	C1	H6	104.411	Cl5	C1	H7	106.014
H6	C1	H7	109.461	H10	C4	H11	108.186
H10	C4	H12	108.202	H11	C4	H12	106.569

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.318
2	C	-0.033
3	C	-0.046
4	C	-0.354
5	Cl	-0.111
6	H	0.161
7	H	0.153
8	H	0.097
9	H	0.088
10	H	0.116
11	H	0.125
12	H	0.121

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

	x	y	z	Total
	2.391	1.287	0.128	2.719
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.631	-2.110	-0.945
y	-2.110	-37.554	-0.700
z	-0.945	-0.700	-36.926

Traceless
	x	y	z
x	-2.391	-2.110	-0.945
y	-2.110	0.724	-0.700
z	-0.945	-0.700	1.667

Polar
3z²-r²	3.333
x²-y²	-2.077
xy	-2.110
xz	-0.945
yz	-0.700

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

	x	y	z
x	11.764	0.220	-0.838
y	0.220	6.104	-0.330
z	-0.838	-0.330	6.463

<r²> (average value of r²) Å²

<r²>	233.547
(<r²>)^1/2	15.282

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

using model chemistry: B3LYPultrafine/6-31G**

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/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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