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 PBEPBE/6-31+G**

	hartrees
Energy at 0K	-616.407702
Energy at 298.15K	-616.414650
HF Energy	-616.407702
Nuclear repulsion energy	203.865703

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3064	9.31
2	A'	3059	3024	15.64
3	A'	3055	3021	15.00
4	A'	2996	2962	19.07
5	A'	2965	2932	31.30
6	A'	1701	1682	0.69
7	A'	1446	1430	15.94
8	A'	1423	1407	4.06
9	A'	1368	1353	3.90
10	A'	1290	1276	6.37
11	A'	1280	1265	30.96
12	A'	1257	1242	4.28
13	A'	1098	1085	0.65
14	A'	1024	1012	13.19
15	A'	891	880	13.15
16	A'	694	686	22.69
17	A'	570	564	5.57
18	A'	327	323	1.08
19	A'	164	163	0.90
20	A"	3041	3006	3.09
21	A"	3023	2989	14.18
22	A"	1434	1418	9.11
23	A"	1157	1143	3.96
24	A"	1027	1015	0.29
25	A"	949	939	42.66
26	A"	916	905	0.77
27	A"	702	694	0.59
28	A"	236	233	5.06
29	A"	203	201	3.43
30	A"	118	116	1.23

Unscaled Zero Point Vibrational Energy (zpe) 21256.1 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 21013.8 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 PBEPBE/6-31+G**

A	B	C
0.34624	0.05918	0.05152

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.318	0.303	0.000
C2	0.000	1.021	0.000
C3	1.233	0.486	0.000
C4	2.509	1.278	0.000
Cl5	-1.206	-1.506	0.000
H6	-1.912	0.570	0.890
H7	-1.912	0.570	-0.890
H8	-0.114	2.116	0.000
H9	1.328	-0.607	0.000
H10	2.320	2.364	0.000
H11	3.126	1.037	0.885
H12	3.126	1.037	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5013	2.5582	3.9499	1.8124	1.1031	1.1031	2.1770	2.7980	4.1820	4.5902	4.5902
C2	1.5013		1.3442	2.5224	2.8004	2.1568	2.1568	1.1009	2.1009	2.6810	3.2485	3.2485
C3	2.5582	1.3442		1.5017	3.1499	3.2701	3.2701	2.1142	1.0976	2.1698	2.1603	2.1603
C4	3.9499	2.5224	1.5017		4.6430	4.5654	4.5654	2.7534	2.2250	1.1023	1.1051	1.1051
Cl5	1.8124	2.8004	3.1499	4.6430		2.3673	2.3673	3.7835	2.6887	5.2361	5.1005	5.1005
H6	1.1031	2.1568	3.2701	4.5654	2.3673		1.7802	2.5330	3.5604	4.6823	5.0594	5.3617
H7	1.1031	2.1568	3.2701	4.5654	2.3673	1.7802		2.5330	3.5604	4.6823	5.3617	5.0594
H8	2.1770	1.1009	2.1142	2.7534	3.7835	2.5330	2.5330		3.0810	2.4465	3.5270	3.5270
H9	2.7980	2.1009	1.0976	2.2250	2.6887	3.5604	3.5604	3.0810		3.1327	2.5920	2.5920
H10	4.1820	2.6810	2.1698	1.1023	5.2361	4.6823	4.6823	2.4465	3.1327		1.7870	1.7870
H11	4.5902	3.2485	2.1603	1.1051	5.1005	5.0594	5.3617	3.5270	2.5920	1.7870		1.7697
H12	4.5902	3.2485	2.1603	1.1051	5.1005	5.3617	5.0594	3.5270	2.5920	1.7870	1.7697

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	127.974	C1	C2	H8	112.666
C2	C1	Cl5	115.042	C2	C1	H6	110.892
C2	C1	H7	110.892	C2	C3	C4	124.737
C2	C3	H9	118.372	C3	C2	H8	119.359
C3	C4	H10	111.954	C3	C4	H11	111.026
C3	C4	H12	111.026	C4	C3	H9	116.891
Cl5	C1	H6	106.002	Cl5	C1	H7	106.002
H6	C1	H7	107.588	H10	C4	H11	108.104
H10	C4	H12	108.104	H11	C4	H12	106.402

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.817
2	C	0.309
3	C	0.053
4	C	-0.897
5	Cl	0.065
6	H	0.220
7	H	0.220
8	H	0.149
9	H	0.162
10	H	0.171
11	H	0.183
12	H	0.183

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

	x	y	z	Total
	0.355	2.013	0.000	2.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.933	-2.607	0.000
y	-2.607	-39.143	0.000
z	0.000	0.000	-40.182

Traceless
	x	y	z
x	3.729	-2.607	0.000
y	-2.607	-1.085	0.000
z	0.000	0.000	-2.644

Polar
3z²-r²	-5.288
x²-y²	3.210
xy	-2.607
xz	0.000
yz	0.000

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

	x	y	z
x	11.487	0.624	0.000
y	0.624	9.625	0.000
z	0.000	0.000	6.727

<r²> (average value of r²) Å²

<r²>	213.057
(<r²>)^1/2	14.596

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-616.410168
Energy at 298.15K	-616.417054
HF Energy	-616.410168
Nuclear repulsion energy	199.536928

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	3062	18.93
2	A	3082	3047	2.49
3	A	3073	3038	27.28
4	A	3057	3022	1.13
5	A	3023	2989	9.17
6	A	3022	2988	17.18
7	A	2966	2932	24.69
8	A	1682	1663	19.29
9	A	1444	1427	19.28
10	A	1434	1417	3.98
11	A	1432	1416	10.99
12	A	1365	1349	3.51
13	A	1297	1283	3.87
14	A	1288	1273	1.16
15	A	1235	1220	42.06
16	A	1167	1153	5.07
17	A	1089	1077	0.65
18	A	1082	1069	2.42
19	A	1023	1012	0.87
20	A	958	947	41.31
21	A	923	913	15.57
22	A	862	853	4.45
23	A	773	764	11.40
24	A	646	638	74.09
25	A	481	476	1.60
26	A	339	335	6.57
27	A	270	267	2.20
28	A	207	205	1.64
29	A	153	151	2.94
30	A	87	87	0.38

Unscaled Zero Point Vibrational Energy (zpe) 21278.2 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 21035.7 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 PBEPBE/6-31+G**

A	B	C
0.47552	0.04838	0.04663

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	0.844	0.077
C2	0.524	0.221	0.459
C3	1.606	0.206	-0.346
C4	2.938	-0.387	0.005
Cl5	-2.112	-0.411	-0.088
H6	-1.145	1.544	0.840
H7	-0.715	1.357	-0.894
H8	0.573	-0.241	1.453
H9	1.522	0.662	-1.343
H10	2.937	-0.827	1.016
H11	3.218	-1.178	-0.714
H12	3.739	0.373	-0.040

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4896	2.5002	3.9117	1.8421	1.1004	1.0998	2.2110	2.7053	4.1762	4.5441	4.5384
C2	1.4896		1.3485	2.5306	2.7650	2.1643	2.1579	1.0980	2.1062	2.6885	3.2541	3.2565
C3	2.5002	1.3485		1.4997	3.7777	3.2817	2.6486	2.1221	1.1001	2.1654	2.1559	2.1606
C4	3.9117	2.5306	1.4997		5.0508	4.5940	4.1471	2.7769	2.2194	1.1017	1.1051	1.1050
Cl5	1.8421	2.7650	3.7777	5.0508		2.3704	2.3938	3.1004	3.9914	5.1842	5.4207	5.9028
H6	1.1004	2.1643	3.2817	4.5940	2.3704		1.7967	2.5533	3.5578	4.7239	5.3727	5.0990
H7	1.0998	2.1579	2.6486	4.1471	2.3938	1.7967		3.1188	2.3848	4.6638	4.6826	4.6402
H8	2.2110	1.0980	2.1221	2.7769	3.1004	2.5533	3.1188		3.0880	2.4737	3.5454	3.5534
H9	2.7053	2.1062	1.1001	2.2194	3.9914	3.5578	2.3848	3.0880		3.1276	2.5803	2.5876
H10	4.1762	2.6885	2.1654	1.1017	5.1842	4.7239	4.6638	2.4737	3.1276		1.7878	1.7879
H11	4.5441	3.2541	2.1559	1.1051	5.4207	5.3727	4.6826	3.5454	2.5803	1.7878		1.7699
H12	4.5384	3.2565	2.1606	1.1050	5.9028	5.0990	4.6402	3.5534	2.5876	1.7879	1.7699

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	123.438	C1	C2	H8	116.589
C2	C1	Cl5	111.742	C2	C1	H6	112.496
C2	C1	H7	112.018	C2	C3	C4	125.287
C2	C3	H9	118.323	C3	C2	H8	119.972
C3	C4	H10	111.778	C3	C4	H11	110.808
C3	C4	H12	111.186	C4	C3	H9	116.390
Cl5	C1	H6	104.489	Cl5	C1	H7	106.158
H6	C1	H7	109.492	H10	C4	H11	108.212
H10	C4	H12	108.234	H11	C4	H12	106.417

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.509
2	C	0.064
3	C	0.067
4	C	-0.830
5	Cl	-0.064
6	H	0.220
7	H	0.206
8	H	0.153
9	H	0.146
10	H	0.177
11	H	0.187
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
	2.419	1.220	0.069	2.710
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.198	-2.293	-0.986
y	-2.293	-38.694	-0.766
z	-0.986	-0.766	-37.674

Traceless
	x	y	z
x	-2.014	-2.293	-0.986
y	-2.293	0.242	-0.766
z	-0.986	-0.766	1.772

Polar
3z²-r²	3.543
x²-y²	-1.504
xy	-2.293
xz	-0.986
yz	-0.766

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

	x	y	z
x	13.821	0.119	-0.762
y	0.119	7.729	-0.127
z	-0.762	-0.127	7.903

<r²> (average value of r²) Å²

<r²>	234.665
(<r²>)^1/2	15.319

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: PBEPBE/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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