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 M06-2X/6-311G**

	hartrees
Energy at 0K	-616.775349
Energy at 298.15K	-616.782570
HF Energy	-616.775349
Nuclear repulsion energy	205.888821

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 M06-2X/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3178	4.70
2	A'	3141	3141	11.69
3	A'	3136	3136	10.56
4	A'	3110	3110	12.83
5	A'	3056	3056	19.52
6	A'	1776	1776	1.13
7	A'	1502	1502	14.83
8	A'	1483	1483	3.69
9	A'	1423	1423	5.06
10	A'	1352	1352	26.95
11	A'	1334	1334	7.57
12	A'	1310	1310	0.01
13	A'	1135	1135	0.32
14	A'	1064	1064	12.05
15	A'	928	928	9.64
16	A'	731	731	23.97
17	A'	592	592	3.93
18	A'	341	341	0.96
19	A'	178	178	0.73
20	A"	3158	3158	3.23
21	A"	3120	3120	12.98
22	A"	1491	1491	9.50
23	A"	1227	1227	4.61
24	A"	1083	1083	0.97
25	A"	1007	1007	47.26
26	A"	963	963	0.24
27	A"	751	751	0.54
28	A"	256	256	4.21
29	A"	218	218	3.07
30	A"	141	141	1.50

Unscaled Zero Point Vibrational Energy (zpe) 22091.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22091.9 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 M06-2X/6-311G**

A	B	C
0.35111	0.06057	0.05267

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.316	0.298	0.000
C2	0.000	1.014	0.000
C3	1.212	0.477	0.000
C4	2.484	1.269	0.000
Cl5	-1.185	-1.492	0.000
H6	-1.898	0.560	0.884
H7	-1.898	0.560	-0.884
H8	-0.106	2.098	0.000
H9	1.309	-0.605	0.000
H10	2.287	2.342	0.000
H11	3.088	1.029	0.879
H12	3.088	1.029	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4979	2.5338	3.9216	1.7940	1.0902	1.0902	2.1687	2.7758	4.1420	4.5497	4.5497
C2	1.4979		1.3256	2.4969	2.7717	2.1422	2.1422	1.0893	2.0823	2.6445	3.2108	3.2108
C3	2.5338	1.3256		1.4987	3.1017	3.2339	3.2339	2.0896	1.0863	2.1531	2.1442	2.1442
C4	3.9216	2.4969	1.4987		4.5918	4.5258	4.5258	2.7194	2.2121	1.0910	1.0933	1.0933
Cl5	1.7940	2.7717	3.1017	4.5918		2.3442	2.3442	3.7483	2.6474	5.1723	5.0387	5.0387
H6	1.0902	2.1422	3.2339	4.5258	2.3442		1.7674	2.5214	3.5246	4.6334	5.0080	5.3091
H7	1.0902	2.1422	3.2339	4.5258	2.3442	1.7674		2.5214	3.5246	4.6334	5.3091	5.0080
H8	2.1687	1.0893	2.0896	2.7194	3.7483	2.5214	2.5214		3.0515	2.4053	3.4814	3.4814
H9	2.7758	2.0823	1.0863	2.2121	2.6474	3.5246	3.5246	3.0515		3.1054	2.5704	2.5704
H10	4.1420	2.6445	2.1531	1.0910	5.1723	4.6334	4.6334	2.4053	3.1054		1.7719	1.7719
H11	4.5497	3.2108	2.1442	1.0933	5.0387	5.0080	5.3091	3.4814	2.5704	1.7719		1.7574
H12	4.5497	3.2108	2.1442	1.0933	5.0387	5.3091	5.0080	3.4814	2.5704	1.7719	1.7574

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	127.528	C1	C2	H8	112.963
C2	C1	Cl5	114.401	C2	C1	H6	110.746
C2	C1	H7	110.746	C2	C3	C4	124.160
C2	C3	H9	119.054	C3	C2	H8	119.509
C3	C4	H10	111.519	C3	C4	H11	110.666
C3	C4	H12	110.666	C4	C3	H9	116.786
Cl5	C1	H6	106.160	Cl5	C1	H7	106.160
H6	C1	H7	108.310	H10	C4	H11	108.432
H10	C4	H12	108.432	H11	C4	H12	106.976

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.332
2	C	-0.172
3	C	-0.144
4	C	-0.380
5	Cl	-0.105
6	H	0.198
7	H	0.198
8	H	0.140
9	H	0.161
10	H	0.135
11	H	0.150
12	H	0.150

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

	x	y	z	Total
	0.405	2.077	0.000	2.116
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.015	-2.789	0.000
y	-2.789	-39.076	0.000
z	0.000	0.000	-40.026

Traceless
	x	y	z
x	3.536	-2.789	0.000
y	-2.789	-1.055	0.000
z	0.000	0.000	-2.481

Polar
3z²-r²	-4.961
x²-y²	3.061
xy	-2.789
xz	0.000
yz	0.000

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

	x	y	z
x	10.174	0.457	0.000
y	0.457	8.970	0.000
z	0.000	0.000	5.241

<r²> (average value of r²) Å²

<r²>	208.948
(<r²>)^1/2	14.455

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-616.776905
Energy at 298.15K	-616.783922
HF Energy	-616.776905
Nuclear repulsion energy	201.585158

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 M06-2X/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3174	7.28
2	A	3157	3157	4.50
3	A	3145	3145	18.36
4	A	3129	3129	1.95
5	A	3105	3105	11.11
6	A	3104	3104	12.09
7	A	3043	3043	15.56
8	A	1773	1773	12.78
9	A	1494	1494	16.76
10	A	1486	1486	10.27
11	A	1481	1481	4.05
12	A	1416	1416	3.56
13	A	1353	1353	9.97
14	A	1341	1341	1.56
15	A	1297	1297	34.23
16	A	1215	1215	2.64
17	A	1134	1134	0.87
18	A	1114	1114	1.76
19	A	1072	1072	0.91
20	A	1007	1007	44.48
21	A	955	955	13.07
22	A	898	898	1.73
23	A	811	811	15.80
24	A	709	709	59.04
25	A	495	495	1.53
26	A	361	361	2.93
27	A	278	278	2.58
28	A	197	197	1.36
29	A	151	151	1.99
30	A	72	72	0.36

Unscaled Zero Point Vibrational Energy (zpe) 21983.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21983.0 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 M06-2X/6-311G**

A	B	C
0.48924	0.04931	0.04751

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	0.830	0.112
C2	0.518	0.175	0.452
C3	1.593	0.241	-0.326
C4	2.915	-0.386	-0.011
Cl5	-2.090	-0.400	-0.104
H6	-1.127	1.484	0.908
H7	-0.714	1.384	-0.822
H8	0.550	-0.376	1.389
H9	1.524	0.788	-1.266
H10	2.881	-0.923	0.938
H11	3.205	-1.089	-0.796
H12	3.701	0.371	0.048

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4887	2.4788	3.8868	1.8132	1.0886	1.0878	2.1997	2.6805	4.1374	4.5109	4.4998
C2	1.4887		1.3284	2.5045	2.7282	2.1511	2.1453	1.0872	2.0826	2.6502	3.2211	3.2143
C3	2.4788	1.3284		1.4970	3.7448	3.2347	2.6214	2.0997	1.0889	2.1478	2.1425	2.1453
C4	3.8868	2.5045	1.4970		5.0058	4.5470	4.1181	2.7476	2.2107	1.0906	1.0932	1.0934
Cl5	1.8132	2.7282	3.7448	5.0058		2.3450	2.3648	3.0332	3.9777	5.1059	5.3847	5.8442
H6	1.0886	2.1511	3.2347	4.5470	2.3450		1.7809	2.5499	3.4979	4.6748	5.3188	5.0284
H7	1.0878	2.1453	2.6214	4.1181	2.3648	1.7809		3.0954	2.3581	4.6196	4.6343	4.6123
H8	2.1997	1.0872	2.0997	2.7476	3.0332	2.5499	3.0954		3.0574	2.4359	3.5116	3.5046
H9	2.6805	2.0826	1.0889	2.2107	3.9777	3.4979	2.3581	3.0574		3.1022	2.5631	2.5766
H10	4.1374	2.6502	2.1478	1.0906	5.1059	4.6748	4.6196	2.4359	3.1022		1.7722	1.7718
H11	4.5109	3.2211	2.1425	1.0932	5.3847	5.3188	4.6343	3.5116	2.5631	1.7722		1.7581
H12	4.4998	3.2143	2.1453	1.0934	5.8442	5.0284	4.6123	3.5046	2.5766	1.7718	1.7581

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	123.158	C1	C2	H8	116.427
C2	C1	Cl5	111.049	C2	C1	H6	112.225
C2	C1	H7	111.796	C2	C3	C4	124.744
C2	C3	H9	118.644	C3	C2	H8	120.415
C3	C4	H10	111.230	C3	C4	H11	110.648
C3	C4	H12	110.859	C4	C3	H9	116.613
Cl5	C1	H6	105.073	Cl5	C1	H7	106.512
H6	C1	H7	109.826	H10	C4	H11	108.485
H10	C4	H12	108.440	H11	C4	H12	107.042

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.376
2	C	-0.122
3	C	-0.149
4	C	-0.379
5	Cl	-0.099
6	H	0.202
7	H	0.193
8	H	0.149
9	H	0.135
10	H	0.142
11	H	0.153
12	H	0.151

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

	x	y	z	Total
	2.323	1.267	0.150	2.651
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.345	-2.086	-1.101
y	-2.086	-38.354	-0.944
z	-1.101	-0.944	-37.668

Traceless
	x	y	z
x	-2.334	-2.086	-1.101
y	-2.086	0.653	-0.944
z	-1.101	-0.944	1.681

Polar
3z²-r²	3.362
x²-y²	-1.991
xy	-2.086
xz	-1.101
yz	-0.944

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

	x	y	z
x	11.990	0.471	-0.750
y	0.471	6.627	-0.263
z	-0.750	-0.263	6.568

<r²> (average value of r²) Å²

<r²>	230.579
(<r²>)^1/2	15.185

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

using model chemistry: M06-2X/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: M06-2X/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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