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/6-31G(2df,p)

	hartrees
Energy at 0K	-615.033598
Energy at 298.15K	-615.040940
HF Energy	-615.033598
Nuclear repulsion energy	205.868395

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3333	3018	8.05
2	A'	3279	2969	22.94
3	A'	3243	2937	22.40
4	A'	3224	2919	22.88
5	A'	3162	2863	36.91
6	A'	1907	1727	1.62
7	A'	1610	1458	9.00
8	A'	1603	1451	1.38
9	A'	1540	1394	3.46
10	A'	1451	1314	35.01
11	A'	1441	1305	15.08
12	A'	1410	1277	4.13
13	A'	1197	1083	0.55
14	A'	1108	1003	11.64
15	A'	973	881	9.09
16	A'	758	686	27.72
17	A'	625	566	8.03
18	A'	356	322	1.83
19	A'	184	167	0.77
20	A"	3274	2964	8.75
21	A"	3213	2910	30.61
22	A"	1599	1447	4.85
23	A"	1304	1180	2.61
24	A"	1178	1067	3.03
25	A"	1104	1000	28.14
26	A"	1044	945	0.10
27	A"	809	732	0.30
28	A"	259	234	4.07
29	A"	220	199	1.06
30	A"	114	103	1.53

Unscaled Zero Point Vibrational Energy (zpe) 23258.8 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 21060.9 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/6-31G(2df,p)

A	B	C
0.35977	0.05972	0.05219

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.310	0.272	0.000
C2	0.000	1.004	0.000
C3	1.214	0.502	0.000
C4	2.472	1.322	0.000
Cl5	-1.182	-1.514	0.000
H6	-1.891	0.529	0.875
H7	-1.891	0.529	-0.875
H8	-0.133	2.077	0.000
H9	1.344	-0.567	0.000
H10	2.258	2.385	0.000
H11	3.078	1.095	0.874
H12	3.078	1.095	-0.874

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5007	2.5344	3.9249	1.7910	1.0816	1.0816	2.1548	2.7836	4.1469	4.5490	4.5490
C2	1.5007		1.3139	2.4923	2.7824	2.1370	2.1370	1.0806	2.0676	2.6469	3.2008	3.2008
C3	2.5344	1.3139		1.5015	3.1318	3.2259	3.2259	2.0721	1.0764	2.1532	2.1423	2.1423
C4	3.9249	2.4923	1.5015		4.6258	4.5197	4.5197	2.7118	2.1994	1.0845	1.0872	1.0872
Cl5	1.7910	2.7824	3.1318	4.6258		2.3333	2.3333	3.7415	2.6986	5.2003	5.0718	5.0718
H6	1.0816	2.1370	3.2259	4.5197	2.3333		1.7509	2.5005	3.5259	4.6287	5.0006	5.2978
H7	1.0816	2.1370	3.2259	4.5197	2.3333	1.7509		2.5005	3.5259	4.6287	5.2978	5.0006
H8	2.1548	1.0806	2.0721	2.7118	3.7415	2.5005	2.5005		3.0279	2.4107	3.4689	3.4689
H9	2.7836	2.0676	1.0764	2.1994	2.6986	3.5259	3.5259	3.0279		3.0898	2.5555	2.5555
H10	4.1469	2.6469	2.1532	1.0845	5.2003	4.6287	4.6287	2.4107	3.0898		1.7602	1.7602
H11	4.5490	3.2008	2.1423	1.0872	5.0718	5.0006	5.2978	3.4689	2.5555	1.7602		1.7478
H12	4.5490	3.2008	2.1423	1.0872	5.0718	5.2978	5.0006	3.4689	2.5555	1.7602	1.7478

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	128.315	C1	C2	H8	112.158
C2	C1	Cl5	115.120	C2	C1	H6	110.653
C2	C1	H7	110.653	C2	C3	C4	124.428
C2	C3	H9	119.432	C3	C2	H8	119.528
C3	C4	H10	111.726	C3	C4	H11	110.680
C3	C4	H12	110.680	C4	C3	H9	116.140
Cl5	C1	H6	105.983	Cl5	C1	H7	105.983
H6	C1	H7	108.082	H10	C4	H11	108.297
H10	C4	H12	108.297	H11	C4	H12	106.995

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.227
2	C	-0.142
3	C	-0.097
4	C	-0.434
5	Cl	-0.189
6	H	0.179
7	H	0.179
8	H	0.137
9	H	0.163
10	H	0.140
11	H	0.146
12	H	0.146

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

	x	y	z	Total
	0.349	2.122	0.000	2.150
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.777	-2.919	0.000
y	-2.919	-38.912	0.000
z	0.000	0.000	-39.321

Traceless
	x	y	z
x	3.340	-2.919	0.000
y	-2.919	-1.363	0.000
z	0.000	0.000	-1.977

Polar
3z²-r²	-3.953
x²-y²	3.135
xy	-2.919
xz	0.000
yz	0.000

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

	x	y	z
x	9.846	0.378	0.000
y	0.378	8.432	0.000
z	0.000	0.000	5.455

<r²> (average value of r²) Å²

<r²>	210.145
(<r²>)^1/2	14.496

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-615.036215
Energy at 298.15K	-615.043537
HF Energy	-615.036215
Nuclear repulsion energy	201.885315

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3318	3005	19.49
2	A	3303	2991	1.68
3	A	3288	2977	23.85
4	A	3248	2941	14.57
5	A	3243	2937	21.54
6	A	3215	2911	28.72
7	A	3163	2864	35.01
8	A	1894	1715	10.62
9	A	1611	1459	9.44
10	A	1606	1454	2.61
11	A	1598	1447	5.48
12	A	1539	1394	3.42
13	A	1457	1319	11.75
14	A	1440	1304	1.20
15	A	1393	1262	57.72
16	A	1297	1174	1.13
17	A	1206	1092	1.01
18	A	1176	1065	2.85
19	A	1149	1040	2.61
20	A	1108	1003	29.49
21	A	1026	929	5.43
22	A	965	873	2.35
23	A	875	792	13.73
24	A	745	675	77.88
25	A	524	475	1.63
26	A	381	345	3.95
27	A	296	268	2.21
28	A	226	205	0.73
29	A	170	154	2.29
30	A	95	86	0.45

Unscaled Zero Point Vibrational Energy (zpe) 23277.2 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 21077.5 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 HF/6-31G(2df,p)

A	B	C
0.50312	0.04904	0.04728

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	0.817	0.127
C2	0.523	0.148	0.442
C3	1.596	0.252	-0.313
C4	2.924	-0.381	-0.018
Cl5	-2.099	-0.390	-0.109
H6	-1.111	1.450	0.935
H7	-0.721	1.394	-0.783
H8	0.546	-0.433	1.349
H9	1.542	0.832	-1.222
H10	2.896	-0.949	0.906
H11	3.216	-1.051	-0.822
H12	3.701	0.374	0.068

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4929	2.4763	3.8902	1.8074	1.0802	1.0787	2.1907	2.6808	4.1470	4.5073	4.4978
C2	1.4929		1.3163	2.5013	2.7325	2.1463	2.1446	1.0778	2.0678	2.6556	3.2080	3.2083
C3	2.4763	1.3163		1.5005	3.7559	3.2126	2.6259	2.0819	1.0799	2.1489	2.1406	2.1427
C4	3.8902	2.5013	1.5005		5.0236	4.5321	4.1262	2.7430	2.1985	1.0842	1.0871	1.0872
Cl5	1.8074	2.7325	3.7559	5.0236		2.3351	2.3522	3.0205	3.9988	5.1277	5.4034	5.8529
H6	1.0802	2.1463	3.2126	4.5321	2.3351		1.7624	2.5424	3.4746	4.6703	5.2979	5.0066
H7	1.0787	2.1446	2.6259	4.1262	2.3522	1.7624		3.0805	2.3732	4.6289	4.6351	4.6178
H8	2.1907	1.0778	2.0819	2.7430	3.0205	2.5424	3.0805		3.0339	2.4465	3.4966	3.4997
H9	2.6808	2.0678	1.0799	2.1985	3.9988	3.4746	2.3732	3.0339		3.0878	2.5515	2.5565
H10	4.1470	2.6556	2.1489	1.0842	5.1277	4.6703	4.6289	2.4465	3.0878		1.7605	1.7606
H11	4.5073	3.2080	2.1406	1.0871	5.4034	5.2979	4.6351	3.4966	2.5515	1.7605		1.7487
H12	4.4978	3.2083	2.1427	1.0872	5.8529	5.0066	4.6178	3.4997	2.5565	1.7606	1.7487

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	123.529	C1	C2	H8	115.965
C2	C1	Cl5	111.426	C2	C1	H6	112.053
C2	C1	H7	112.006	C2	C3	C4	125.125
C2	C3	H9	118.970	C3	C2	H8	120.503
C3	C4	H10	111.476	C3	C4	H11	110.628
C3	C4	H12	110.790	C4	C3	H9	115.905
Cl5	C1	H6	105.123	Cl5	C1	H7	106.420
H6	C1	H7	109.441	H10	C4	H11	108.353
H10	C4	H12	108.361	H11	C4	H12	107.083

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.235
2	C	-0.114
3	C	-0.097
4	C	-0.436
5	Cl	-0.200
6	H	0.179
7	H	0.178
8	H	0.147
9	H	0.136
10	H	0.146
11	H	0.149
12	H	0.145

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

	x	y	z	Total
	2.295	1.338	0.191	2.664
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.493	-1.916	-1.120
y	-1.916	-37.648	-0.902
z	-1.120	-0.902	-37.237

Traceless
	x	y	z
x	-3.051	-1.916	-1.120
y	-1.916	1.217	-0.902
z	-1.120	-0.902	1.833

Polar
3z²-r²	3.667
x²-y²	-2.845
xy	-1.916
xz	-1.120
yz	-0.902

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

	x	y	z
x	11.374	0.341	-0.882
y	0.341	6.481	-0.305
z	-0.882	-0.305	6.666

<r²> (average value of r²) Å²

<r²>	231.000
(<r²>)^1/2	15.199

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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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