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 B3PW91/6-31G*

	hartrees
Energy at 0K	-616.707858
Energy at 298.15K	-616.714920
HF Energy	-616.707858
Nuclear repulsion energy	205.126364

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3050	9.34
2	A'	3146	3010	16.47
3	A'	3135	3000	15.79
4	A'	3081	2948	21.24
5	A'	3045	2913	29.31
6	A'	1778	1701	0.83
7	A'	1517	1451	11.72
8	A'	1497	1432	2.66
9	A'	1438	1376	3.01
10	A'	1349	1291	22.37
11	A'	1339	1281	16.89
12	A'	1313	1256	2.81
13	A'	1137	1088	0.17
14	A'	1061	1015	12.37
15	A'	925	885	10.93
16	A'	723	692	21.95
17	A'	589	564	5.00
18	A'	336	321	1.17
19	A'	171	164	0.87
20	A"	3127	2992	7.63
21	A"	3102	2968	20.10
22	A"	1504	1439	7.41
23	A"	1215	1163	2.05
24	A"	1076	1030	0.03
25	A"	999	956	35.46
26	A"	959	917	0.00
27	A"	730	699	0.43
28	A"	241	231	4.59
29	A"	207	198	2.11
30	A"	114	109	1.54

Unscaled Zero Point Vibrational Energy (zpe) 22022.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 21068.5 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 B3PW91/6-31G*

A	B	C
0.35115	0.05986	0.05214

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.313	0.295	0.000
C2	0.000	1.015	0.000
C3	1.223	0.485	0.000
C4	2.492	1.278	0.000
Cl5	-1.196	-1.500	0.000
H6	-1.903	0.562	0.883
H7	-1.903	0.562	-0.883
H8	-0.116	2.101	0.000
H9	1.323	-0.600	0.000
H10	2.301	2.356	0.000
H11	3.105	1.040	0.880
H12	3.105	1.040	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4968	2.5424	3.9299	1.7988	1.0953	1.0953	2.1662	2.7835	4.1601	4.5652	4.5652
C2	1.4968		1.3323	2.5063	2.7842	2.1460	2.1460	1.0926	2.0871	2.6636	3.2270	3.2270
C3	2.5424	1.3323		1.4968	3.1286	3.2487	3.2487	2.0984	1.0894	2.1594	2.1504	2.1504
C4	3.9299	2.5063	1.4968		4.6170	4.5399	4.5399	2.7354	2.2116	1.0951	1.0980	1.0980
Cl5	1.7988	2.7842	3.1286	4.6170		2.3520	2.3520	3.7591	2.6749	5.2053	5.0713	5.0713
H6	1.0953	2.1460	3.2487	4.5399	2.3520		1.7665	2.5180	3.5407	4.6553	5.0301	5.3302
H7	1.0953	2.1460	3.2487	4.5399	2.3520	1.7665		2.5180	3.5407	4.6553	5.3302	5.0301
H8	2.1662	1.0926	2.0984	2.7354	3.7591	2.5180	2.5180		3.0601	2.4308	3.5032	3.5032
H9	2.7835	2.0871	1.0894	2.2116	2.6749	3.5407	3.5407	3.0601		3.1131	2.5762	2.5762
H10	4.1601	2.6636	2.1594	1.0951	5.2053	4.6553	4.6553	2.4308	3.1131		1.7751	1.7751
H11	4.5652	3.2270	2.1504	1.0980	5.0713	5.0301	5.3302	3.5032	2.5762	1.7751		1.7601
H12	4.5652	3.2270	2.1504	1.0980	5.0713	5.3302	5.0301	3.5032	2.5762	1.7751	1.7601

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	127.862	C1	C2	H8	112.622
C2	C1	Cl5	114.997	C2	C1	H6	110.817
C2	C1	H7	110.817	C2	C3	C4	124.617
C2	C3	H9	118.708	C3	C2	H8	119.516
C3	C4	H10	111.913	C3	C4	H11	111.004
C3	C4	H12	111.004	C4	C3	H9	116.675
Cl5	C1	H6	106.155	Cl5	C1	H7	106.155
H6	C1	H7	107.488	H10	C4	H11	108.077
H10	C4	H12	108.077	H11	C4	H12	106.550

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.467
2	C	-0.137
3	C	-0.100
4	C	-0.560
5	Cl	-0.071
6	H	0.224
7	H	0.224
8	H	0.162
9	H	0.182
10	H	0.176
11	H	0.184
12	H	0.184

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

	x	y	z	Total
	0.345	2.022	0.000	2.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.995	-2.610	0.000
y	-2.610	-38.098	0.000
z	0.000	0.000	-38.948

Traceless
	x	y	z
x	3.528	-2.610	0.000
y	-2.610	-1.127	0.000
z	0.000	0.000	-2.401

Polar
3z²-r²	-4.802
x²-y²	3.103
xy	-2.610
xz	0.000
yz	0.000

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

	x	y	z
x	9.803	0.435	0.000
y	0.435	8.357	0.000
z	0.000	0.000	4.871

<r²> (average value of r²) Å²

<r²>	210.164
(<r²>)^1/2	14.497

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-616.710189
Energy at 298.15K	-616.717210
HF Energy	-616.710189
Nuclear repulsion energy	200.781984

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3045	20.33
2	A	3166	3029	1.61
3	A	3156	3020	29.21
4	A	3139	3003	2.85
5	A	3106	2971	17.21
6	A	3103	2969	17.96
7	A	3046	2914	24.92
8	A	1760	1684	14.10
9	A	1514	1449	14.17
10	A	1504	1439	2.59
11	A	1503	1438	9.00
12	A	1436	1374	2.28
13	A	1356	1298	6.58
14	A	1343	1285	1.38
15	A	1297	1241	44.09
16	A	1218	1165	3.46
17	A	1136	1087	0.66
18	A	1112	1064	2.95
19	A	1074	1028	0.35
20	A	1008	965	32.72
21	A	961	920	12.24
22	A	898	859	3.26
23	A	803	768	13.39
24	A	689	659	67.02
25	A	493	472	1.81
26	A	353	338	4.92
27	A	277	265	2.14
28	A	213	204	1.16
29	A	158	152	2.64
30	A	89	85	0.33

Unscaled Zero Point Vibrational Energy (zpe) 22047.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 21092.4 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 B3PW91/6-31G*

A	B	C
0.49027	0.04875	0.04703

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	0.827	0.103
C2	0.522	0.184	0.453
C3	1.602	0.226	-0.332
C4	2.928	-0.382	-0.006
Cl5	-2.105	-0.400	-0.099
H6	-1.126	1.500	0.888
H7	-0.713	1.377	-0.839
H8	0.560	-0.335	1.411
H9	1.530	0.742	-1.292
H10	2.916	-0.883	0.967
H11	3.218	-1.119	-0.766
H12	3.719	0.379	0.011

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4870	2.4874	3.8948	1.8222	1.0932	1.0920	2.1996	2.6938	4.1565	4.5242	4.5150
C2	1.4870		1.3360	2.5144	2.7464	2.1536	2.1489	1.0899	2.0916	2.6712	3.2336	3.2340
C3	2.4874	1.3360		1.4953	3.7658	3.2489	2.6344	2.1063	1.0920	2.1554	2.1472	2.1508
C4	3.8948	2.5144	1.4953		5.0336	4.5587	4.1290	2.7595	2.2071	1.0946	1.0980	1.0980
Cl5	1.8222	2.7464	3.7658	5.0336		2.3540	2.3745	3.0636	3.9924	5.1551	5.4123	5.8767
H6	1.0932	2.1536	3.2489	4.5587	2.3540		1.7803	2.5470	3.5196	4.6932	5.3360	5.0505
H7	1.0920	2.1489	2.6344	4.1290	2.3745	1.7803		3.1007	2.3755	4.6412	4.6573	4.6223
H8	2.1996	1.0899	2.1063	2.7595	3.0636	2.5470	3.1007		3.0668	2.4586	3.5238	3.5282
H9	2.6938	2.0916	1.0920	2.2071	3.9924	3.5196	2.3755	3.0668		3.1088	2.5666	2.5730
H10	4.1565	2.6712	2.1554	1.0946	5.1551	4.6932	4.6412	2.4586	3.1088		1.7756	1.7759
H11	4.5242	3.2336	2.1472	1.0980	5.4123	5.3360	4.6573	3.5238	2.5666	1.7756		1.7606
H12	4.5150	3.2340	2.1508	1.0980	5.8767	5.0505	4.6223	3.5282	2.5730	1.7759	1.7606

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	123.463	C1	C2	H8	116.360
C2	C1	Cl5	111.779	C2	C1	H6	112.260
C2	C1	H7	111.947	C2	C3	C4	125.171
C2	C3	H9	118.610	C3	C2	H8	120.176
C3	C4	H10	111.728	C3	C4	H11	110.850
C3	C4	H12	111.136	C4	C3	H9	116.220
Cl5	C1	H6	104.918	Cl5	C1	H7	106.420
H6	C1	H7	109.119	H10	C4	H11	108.156
H10	C4	H12	108.182	H11	C4	H12	106.589

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.473
2	C	-0.100
3	C	-0.108
4	C	-0.559
5	Cl	-0.089
6	H	0.224
7	H	0.219
8	H	0.170
9	H	0.160
10	H	0.183
11	H	0.189
12	H	0.185

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

	x	y	z	Total
	2.342	1.267	0.142	2.666
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.292	-2.083	-1.009
y	-2.083	-37.381	-0.823
z	-1.009	-0.823	-36.673

Traceless
	x	y	z
x	-2.265	-2.083	-1.009
y	-2.083	0.601	-0.823
z	-1.009	-0.823	1.664

Polar
3z²-r²	3.327
x²-y²	-1.911
xy	-2.083
xz	-1.009
yz	-0.823

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

	x	y	z
x	11.561	0.215	-0.839
y	0.215	6.039	-0.349
z	-0.839	-0.349	6.372

<r²> (average value of r²) Å²

<r²>	232.058
(<r²>)^1/2	15.233

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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