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 wB97X-D/6-311G**

	hartrees
Energy at 0K	-616.816896
Energy at 298.15K	-616.823909
HF Energy	-616.816896
Nuclear repulsion energy	205.491942

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3046	8.02
2	A'	3145	3008	15.50
3	A'	3128	2992	18.21
4	A'	3083	2949	19.10
5	A'	3039	2906	28.53
6	A'	1786	1708	1.05
7	A'	1496	1431	15.37
8	A'	1473	1409	3.61
9	A'	1424	1362	4.04
10	A'	1354	1295	11.14
11	A'	1342	1283	23.02
12	A'	1318	1261	2.39
13	A'	1134	1085	0.33
14	A'	1062	1016	12.23
15	A'	930	889	9.92
16	A'	730	699	23.01
17	A'	597	571	4.81
18	A'	344	329	1.16
19	A'	180	172	0.74
20	A"	3133	2997	6.30
21	A"	3099	2964	20.06
22	A"	1481	1417	9.14
23	A"	1220	1167	4.08
24	A"	1075	1028	0.44
25	A"	990	947	46.20
26	A"	954	913	0.00
27	A"	732	700	0.48
28	A"	238	227	6.16
29	A"	177	169	0.57
30	A"	74	71	1.90

Unscaled Zero Point Vibrational Energy (zpe) 21959.5 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 21004.2 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 wB97X-D/6-311G**

A	B	C
0.35239	0.06008	0.05232

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.314	0.296	0.000
C2	0.000	1.015	0.000
C3	1.213	0.482	0.000
C4	2.485	1.274	0.000
Cl5	-1.188	-1.496	0.000
H6	-1.895	0.562	0.884
H7	-1.895	0.562	-0.884
H8	-0.116	2.099	0.000
H9	1.318	-0.601	0.000
H10	2.292	2.349	0.000
H11	3.089	1.033	0.880
H12	3.089	1.033	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4971	2.5337	3.9229	1.7972	1.0910	1.0910	2.1640	2.7804	4.1492	4.5501	4.5501
C2	1.4971		1.3252	2.4989	2.7777	2.1395	2.1395	1.0902	2.0847	2.6524	3.2123	3.2123
C3	2.5337	1.3252		1.4988	3.1110	3.2325	3.2325	2.0930	1.0873	2.1569	2.1443	2.1443
C4	3.9229	2.4989	1.4988		4.6010	4.5250	4.5250	2.7285	2.2085	1.0924	1.0942	1.0942
Cl5	1.7972	2.7777	3.1110	4.6010		2.3489	2.3489	3.7515	2.6613	5.1865	5.0464	5.0464
H6	1.0910	2.1395	3.2325	4.5250	2.3489		1.7690	2.5120	3.5292	4.6377	5.0064	5.3082
H7	1.0910	2.1395	3.2325	4.5250	2.3489	1.7690		2.5120	3.5292	4.6377	5.3082	5.0064
H8	2.1640	1.0902	2.0930	2.7285	3.7515	2.5120	2.5120		3.0563	2.4207	3.4903	3.4903
H9	2.7804	2.0847	1.0873	2.2085	2.6613	3.5292	3.5292	3.0563		3.1066	2.5651	2.5651
H10	4.1492	2.6524	2.1569	1.0924	5.1865	4.6377	4.6377	2.4207	3.1066		1.7730	1.7730
H11	4.5501	3.2123	2.1443	1.0942	5.0464	5.0064	5.3082	3.4903	2.5651	1.7730		1.7597
H12	4.5501	3.2123	2.1443	1.0942	5.0464	5.3082	5.0064	3.4903	2.5651	1.7730	1.7597

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	127.621	C1	C2	H8	112.576
C2	C1	Cl5	114.651	C2	C1	H6	110.533
C2	C1	H7	110.533	C2	C3	C4	124.357
C2	C3	H9	119.245	C3	C2	H8	119.802
C3	C4	H10	111.736	C3	C4	H11	110.600
C3	C4	H12	110.600	C4	C3	H9	116.398
Cl5	C1	H6	106.244	Cl5	C1	H7	106.244
H6	C1	H7	108.330	H10	C4	H11	108.354
H10	C4	H12	108.354	H11	C4	H12	107.040

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.271
2	C	-0.161
3	C	-0.140
4	C	-0.306
5	Cl	-0.121
6	H	0.181
7	H	0.181
8	H	0.120
9	H	0.141
10	H	0.116
11	H	0.130
12	H	0.130

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

	x	y	z	Total
	0.402	2.090	0.000	2.128
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.776	-2.782	0.000
y	-2.782	-38.874	0.000
z	0.000	0.000	-39.710

Traceless
	x	y	z
x	3.516	-2.782	0.000
y	-2.782	-1.130	0.000
z	0.000	0.000	-2.385

Polar
3z²-r²	-4.770
x²-y²	3.097
xy	-2.782
xz	0.000
yz	0.000

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

	x	y	z
x	10.259	0.438	0.000
y	0.438	8.995	0.000
z	0.000	0.000	5.288

<r²> (average value of r²) Å²

<r²>	209.921
(<r²>)^1/2	14.489

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-616.819088
Energy at 298.15K	-616.826240
HF Energy	-616.819088
Nuclear repulsion energy

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3041	16.92
2	A	3165	3027	2.75
3	A	3150	3013	30.03
4	A	3134	2997	3.08
5	A	3108	2973	17.09
6	A	3107	2972	19.05
7	A	3047	2915	24.69
8	A	1767	1691	14.44
9	A	1500	1434	17.51
10	A	1491	1426	6.39
11	A	1489	1424	7.12
12	A	1424	1362	3.31
13	A	1357	1298	7.91
14	A	1344	1285	3.09
15	A	1301	1245	37.34
16	A	1217	1164	2.90
17	A	1134	1085	0.87
18	A	1107	1059	2.16
19	A	1083	1036	1.06
20	A	1021	977	42.33
21	A	962	920	11.88
22	A	902	863	2.47
23	A	824	788	13.45
24	A	709	678	64.49
25	A	503	481	1.75
26	A	361	346	3.54
27	A	282	270	2.17
28	A	224	214	1.00
29	A	171	163	2.55
30	A	96	91	0.48

Unscaled Zero Point Vibrational Energy (zpe) 22078.0 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 21117.6 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 wB97X-D/6-311G**

A	B	C
0.48548	0.04926	0.04747

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	0.835	0.089
C2	0.522	0.202	0.455
C3	1.589	0.218	-0.336
C4	2.916	-0.385	-0.002
Cl5	-2.091	-0.405	-0.093
H6	-1.131	1.517	0.859
H7	-0.714	1.358	-0.864
H8	0.565	-0.288	1.425
H9	1.510	0.704	-1.308
H10	2.904	-0.861	0.981
H11	3.196	-1.137	-0.746
H12	3.702	0.377	-0.007

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4876	2.4783	3.8870	1.8187	1.0893	1.0887	2.1998	2.6799	4.1470	4.5099	4.5002
C2	1.4876		1.3285	2.5071	2.7383	2.1504	2.1456	1.0876	2.0825	2.6612	3.2226	3.2185
C3	2.4783	1.3285		1.4955	3.7408	3.2422	2.6230	2.0991	1.0895	2.1513	2.1417	2.1445
C4	3.8870	2.5071	1.4955		5.0083	4.5537	4.1178	2.7519	2.2065	1.0918	1.0943	1.0944
Cl5	1.8187	2.7383	3.7408	5.0083		2.3503	2.3671	3.0621	3.9594	5.1300	5.3773	5.8467
H6	1.0893	2.1504	3.2422	4.5537	2.3503		1.7800	2.5405	3.5115	4.6853	5.3235	5.0408
H7	1.0887	2.1456	2.6230	4.1178	2.3671	1.7800		3.0961	2.3599	4.6278	4.6392	4.6041
H8	2.1998	1.0876	2.0991	2.7519	3.0621	2.5405	3.0961		3.0572	2.4490	3.5151	3.5118
H9	2.6799	2.0825	1.0895	2.2065	3.9594	3.5115	2.3599	3.0572		3.1033	2.5587	2.5701
H10	4.1470	2.6612	2.1513	1.0918	5.1300	4.6853	4.6278	2.4490	3.1033		1.7727	1.7729
H11	4.5099	3.2226	2.1417	1.0943	5.3773	5.3235	4.6392	3.5151	2.5587	1.7727		1.7587
H12	4.5002	3.2185	2.1445	1.0944	5.8467	5.0408	4.6041	3.5118	2.5701	1.7729	1.7587

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	123.197	C1	C2	H8	116.491
C2	C1	Cl5	111.436	C2	C1	H6	112.202
C2	C1	H7	111.851	C2	C3	C4	125.088
C2	C3	H9	118.588	C3	C2	H8	120.311
C3	C4	H10	111.547	C3	C4	H11	110.621
C3	C4	H12	110.836	C4	C3	H9	116.324
Cl5	C1	H6	105.065	Cl5	C1	H7	106.282
H6	C1	H7	109.628	H10	C4	H11	108.368
H10	C4	H12	108.372	H11	C4	H12	106.939

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.314
2	C	-0.114
3	C	-0.143
4	C	-0.305
5	Cl	-0.116
6	H	0.185
7	H	0.177
8	H	0.128
9	H	0.116
10	H	0.123
11	H	0.133
12	H	0.130

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

	x	y	z	Total
	2.354	1.281	0.106	2.682
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.111	-2.149	-1.024
y	-2.149	-38.163	-0.826
z	-1.024	-0.826	-37.285

Traceless
	x	y	z
x	-2.387	-2.149	-1.024
y	-2.149	0.535	-0.826
z	-1.024	-0.826	1.852

Polar
3z²-r²	3.704
x²-y²	-1.948
xy	-2.149
xz	-1.024
yz	-0.826

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

	x	y	z
x	12.003	0.386	-0.806
y	0.386	6.613	-0.248
z	-0.806	-0.248	6.737

<r²> (average value of r²) Å²

<r²>	230.703
(<r²>)^1/2	15.189

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

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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