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	-616.767692
Energy at 298.15K	-616.774910
HF Energy	-616.767692
Nuclear repulsion energy	205.842355

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'	3188	3188	6.13
2	A'	3148	3148	15.66
3	A'	3142	3142	11.86
4	A'	3120	3120	14.32
5	A'	3065	3065	22.00
6	A'	1781	1781	1.09
7	A'	1519	1519	15.27
8	A'	1498	1498	3.54
9	A'	1436	1436	5.46
10	A'	1365	1365	29.27
11	A'	1344	1344	5.62
12	A'	1320	1320	0.05
13	A'	1140	1140	0.22
14	A'	1068	1068	11.45
15	A'	932	932	9.63
16	A'	732	732	24.23
17	A'	593	593	3.85
18	A'	342	342	0.89
19	A'	178	178	0.77
20	A"	3168	3168	4.51
21	A"	3127	3127	15.46
22	A"	1509	1509	9.97
23	A"	1241	1241	4.78
24	A"	1088	1088	0.71
25	A"	1007	1007	48.22
26	A"	968	968	0.23
27	A"	750	750	0.54
28	A"	257	257	4.46
29	A"	218	218	2.96
30	A"	144	144	1.51

Unscaled Zero Point Vibrational Energy (zpe) 22192.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22192.8 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 M06-2X/6-311G*

A	B	C
0.35132	0.06051	0.05263

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	-1.315	0.297	0.000
C2	0.000	1.013	0.000
C3	1.212	0.477	0.000
C4	2.484	1.270	0.000
Cl5	-1.186	-1.492	0.000
H6	-1.899	0.560	0.882
H7	-1.899	0.560	-0.882
H8	-0.107	2.098	0.000
H9	1.312	-0.605	0.000
H10	2.290	2.344	0.000
H11	3.090	1.031	0.878
H12	3.090	1.031	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4978	2.5343	3.9222	1.7938	1.0902	1.0902	2.1687	2.7782	4.1461	4.5519	4.5519
C2	1.4978		1.3256	2.4974	2.7721	2.1427	2.1427	1.0901	2.0834	2.6486	3.2126	3.2126
C3	2.5343	1.3256		1.4986	3.1036	3.2353	3.2353	2.0901	1.0868	2.1553	2.1457	2.1457
C4	3.9222	2.4974	1.4986		4.5936	4.5273	4.5273	2.7206	2.2111	1.0912	1.0933	1.0933
Cl5	1.7938	2.7721	3.1036	4.5936		2.3448	2.3448	3.7488	2.6513	5.1769	5.0424	5.0424
H6	1.0902	2.1427	3.2353	4.5273	2.3448		1.7650	2.5210	3.5282	4.6381	5.0116	5.3118
H7	1.0902	2.1427	3.2353	4.5273	2.3448	1.7650		2.5210	3.5282	4.6381	5.3118	5.0116
H8	2.1687	1.0901	2.0901	2.7206	3.7488	2.5210	2.5210		3.0531	2.4101	3.4834	3.4834
H9	2.7782	2.0834	1.0868	2.2111	2.6513	3.5282	3.5282	3.0531		3.1067	2.5708	2.5708
H10	4.1461	2.6486	2.1553	1.0912	5.1769	4.6381	4.6381	2.4101	3.1067		1.7704	1.7704
H11	4.5519	3.2126	2.1457	1.0933	5.0424	5.0116	5.3118	3.4834	2.5708	1.7704		1.7561
H12	4.5519	3.2126	2.1457	1.0933	5.0424	5.3118	5.0116	3.4834	2.5708	1.7704	1.7561

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	127.585	C1	C2	H8	112.913
C2	C1	Cl5	114.436	C2	C1	H6	110.788
C2	C1	H7	110.788	C2	C3	C4	124.215
C2	C3	H9	119.117	C3	C2	H8	119.502
C3	C4	H10	111.695	C3	C4	H11	110.784
C3	C4	H12	110.784	C4	C3	H9	116.668
Cl5	C1	H6	106.203	Cl5	C1	H7	106.203
H6	C1	H7	108.088	H10	C4	H11	108.274
H10	C4	H12	108.274	H11	C4	H12	106.857

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.545
2	C	-0.226
3	C	-0.179
4	C	-0.707
5	Cl	-0.090
6	H	0.280
7	H	0.280
8	H	0.225
9	H	0.251
10	H	0.230
11	H	0.240
12	H	0.240

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

	x	y	z	Total
	0.398	2.082	0.000	2.119
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.132	-2.837	0.000
y	-2.837	-39.103	0.000
z	0.000	0.000	-40.141

Traceless
	x	y	z
x	3.490	-2.837	0.000
y	-2.837	-0.967	0.000
z	0.000	0.000	-2.523

Polar
3z²-r²	-5.046
x²-y²	2.971
xy	-2.837
xz	0.000
yz	0.000

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

	x	y	z
x	10.078	0.438	0.000
y	0.438	8.879	0.000
z	0.000	0.000	5.152

<r²> (average value of r²) Å²

<r²>	209.162
(<r²>)^1/2	14.462

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-616.769287
Energy at 298.15K	-616.776281
HF Energy	-616.769287
Nuclear repulsion energy	201.558071

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	3182	3182	10.34
2	A	3165	3165	5.26
3	A	3153	3153	21.29
4	A	3137	3137	2.52
5	A	3114	3114	14.08
6	A	3112	3112	13.74
7	A	3053	3053	18.25
8	A	1778	1778	12.40
9	A	1512	1512	16.88
10	A	1503	1503	10.82
11	A	1495	1495	4.27
12	A	1430	1430	3.94
13	A	1366	1366	11.06
14	A	1351	1351	1.54
15	A	1309	1309	35.91
16	A	1225	1225	2.73
17	A	1142	1142	0.91
18	A	1116	1116	2.09
19	A	1076	1076	0.76
20	A	1007	1007	45.02
21	A	960	960	12.52
22	A	900	900	1.75
23	A	809	809	17.21
24	A	710	710	57.85
25	A	496	496	1.58
26	A	361	361	2.89
27	A	278	278	2.57
28	A	193	193	1.38
29	A	149	149	1.95
30	A	69	69	0.35

Unscaled Zero Point Vibrational Energy (zpe) 22075.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22075.7 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 M06-2X/6-311G*

A	B	C
0.48978	0.04928	0.04747

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	-0.776	0.829	0.114
C2	0.518	0.173	0.451
C3	1.594	0.243	-0.325
C4	2.916	-0.386	-0.011
Cl5	-2.091	-0.399	-0.105
H6	-1.126	1.482	0.911
H7	-0.717	1.389	-0.817
H8	0.548	-0.382	1.386
H9	1.528	0.794	-1.263
H10	2.884	-0.928	0.935
H11	3.209	-1.085	-0.799
H12	3.703	0.370	0.053

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4888	2.4801	3.8881	1.8124	1.0887	1.0880	2.1990	2.6843	4.1418	4.5137	4.5029
C2	1.4888		1.3283	2.5050	2.7278	2.1513	2.1467	1.0878	2.0838	2.6545	3.2228	3.2161
C3	2.4801	1.3283		1.4971	3.7465	3.2346	2.6255	2.1002	1.0896	2.1503	2.1440	2.1468
C4	3.8881	2.5050	1.4971		5.0072	4.5472	4.1222	2.7488	2.2099	1.0908	1.0933	1.0934
Cl5	1.8124	2.7278	3.7465	5.0072		2.3456	2.3649	3.0306	3.9827	5.1096	5.3886	5.8469
H6	1.0887	2.1513	3.2346	4.5472	2.3456		1.7784	2.5502	3.4995	4.6790	5.3205	5.0297
H7	1.0880	2.1467	2.6255	4.1222	2.3649	1.7784		3.0962	2.3648	4.6262	4.6402	4.6185
H8	2.1990	1.0878	2.1002	2.7488	3.0306	2.5502	3.0962		3.0591	2.4409	3.5135	3.5066
H9	2.6843	2.0838	1.0896	2.2099	3.9827	3.4995	2.3648	3.0591		3.1038	2.5635	2.5771
H10	4.1418	2.6545	2.1503	1.0908	5.1096	4.6790	4.6262	2.4409	3.1038		1.7705	1.7703
H11	4.5137	3.2228	2.1440	1.0933	5.3886	5.3205	4.6402	3.5135	2.5635	1.7705		1.7571
H12	4.5029	3.2161	2.1468	1.0934	5.8469	5.0297	4.6185	3.5066	2.5771	1.7703	1.7571

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	123.276	C1	C2	H8	116.314
C2	C1	Cl5	111.065	C2	C1	H6	112.228
C2	C1	H7	111.895	C2	C3	C4	124.797
C2	C3	H9	118.714	C3	C2	H8	120.410
C3	C4	H10	111.416	C3	C4	H11	110.758
C3	C4	H12	110.976	C4	C3	H9	116.489
Cl5	C1	H6	105.153	Cl5	C1	H7	106.565
H6	C1	H7	109.573	H10	C4	H11	108.317
H10	C4	H12	108.282	H11	C4	H12	106.932

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.587
2	C	-0.176
3	C	-0.182
4	C	-0.709
5	Cl	-0.086
6	H	0.283
7	H	0.278
8	H	0.237
9	H	0.222
10	H	0.237
11	H	0.243
12	H	0.240

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

	x	y	z	Total
	2.320	1.278	0.158	2.654
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.509	-2.075	-1.123
y	-2.075	-38.431	-0.989
z	-1.123	-0.989	-37.712

Traceless
	x	y	z
x	-2.438	-2.075	-1.123
y	-2.075	0.680	-0.989
z	-1.123	-0.989	1.758

Polar
3z²-r²	3.516
x²-y²	-2.078
xy	-2.075
xz	-1.123
yz	-0.989

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

	x	y	z
x	11.877	0.477	-0.761
y	0.477	6.536	-0.273
z	-0.761	-0.273	6.488

<r²> (average value of r²) Å²

<r²>	230.787
(<r²>)^1/2	15.192

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-)