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/cc-pVDZ

	hartrees
Energy at 0K	-616.763580
Energy at 298.15K	-616.770580
HF Energy	-616.763580
Nuclear repulsion energy	205.149965

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3056	7.68
2	A'	3165	3015	16.00
3	A'	3146	2997	19.11
4	A'	3094	2947	17.88
5	A'	3051	2907	31.53
6	A'	1790	1706	1.01
7	A'	1501	1430	16.49
8	A'	1480	1410	4.66
9	A'	1432	1364	4.35
10	A'	1361	1297	10.65
11	A'	1346	1282	25.13
12	A'	1324	1261	2.14
13	A'	1136	1082	0.27
14	A'	1064	1014	12.30
15	A'	934	889	10.01
16	A'	735	700	21.92
17	A'	597	569	4.32
18	A'	344	328	1.03
19	A'	183	175	0.87
20	A"	3148	2999	3.05
21	A"	3117	2969	16.64
22	A"	1486	1416	9.16
23	A"	1221	1163	3.51
24	A"	1074	1023	0.69
25	A"	986	939	48.33
26	A"	957	912	0.03
27	A"	730	695	0.51
28	A"	237	225	6.88
29	A"	172	164	0.69
30	A"	68	65	2.02

Unscaled Zero Point Vibrational Energy (zpe) 22043.1 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 20998.3 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/cc-pVDZ

A	B	C
0.35174	0.05983	0.05213

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.316	0.294	0.000
C2	0.000	1.015	0.000
C3	1.221	0.483	0.000
C4	2.493	1.280	0.000
Cl5	-1.194	-1.499	0.000
H6	-1.898	0.563	0.885
H7	-1.898	0.563	-0.885
H8	-0.118	2.100	0.000
H9	1.329	-0.601	0.000
H10	2.298	2.356	0.000
H11	3.099	1.040	0.881
H12	3.099	1.040	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5003	2.5438	3.9346	1.7979	1.0928	1.0928	2.1670	2.7927	4.1606	4.5630	4.5630
C2	1.5003		1.3316	2.5072	2.7832	2.1423	2.1423	1.0919	2.0921	2.6607	3.2215	3.2215
C3	2.5438	1.3316		1.5014	3.1242	3.2429	3.2429	2.0996	1.0890	2.1609	2.1478	2.1478
C4	3.9346	2.5072	1.5014		4.6174	4.5364	4.5364	2.7371	2.2116	1.0939	1.0955	1.0955
Cl5	1.7979	2.7832	3.1242	4.6174		2.3521	2.3521	3.7569	2.6787	5.2018	5.0648	5.0648
H6	1.0928	2.1423	3.2429	4.5364	2.3521		1.7700	2.5127	3.5431	4.6479	5.0193	5.3209
H7	1.0928	2.1423	3.2429	4.5364	2.3521	1.7700		2.5127	3.5431	4.6479	5.3209	5.0193
H8	2.1670	1.0919	2.0996	2.7371	3.7569	2.5127	2.5127		3.0643	2.4294	3.4996	3.4996
H9	2.7927	2.0921	1.0890	2.2116	2.6787	3.5431	3.5431	3.0643		3.1115	2.5687	2.5687
H10	4.1606	2.6607	2.1609	1.0939	5.2018	4.6479	4.6479	2.4294	3.1115		1.7747	1.7747
H11	4.5630	3.2215	2.1478	1.0955	5.0648	5.0193	5.3209	3.4996	2.5687	1.7747		1.7618
H12	4.5630	3.2215	2.1478	1.0955	5.0648	5.3209	5.0193	3.4996	2.5687	1.7747	1.7618

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	127.766	C1	C2	H8	112.483
C2	C1	Cl5	114.805	C2	C1	H6	110.430
C2	C1	H7	110.430	C2	C3	C4	124.396
C2	C3	H9	119.266	C3	C2	H8	119.752
C3	C4	H10	111.774	C3	C4	H11	110.621
C3	C4	H12	110.621	C4	C3	H9	116.338
Cl5	C1	H6	106.349	Cl5	C1	H7	106.349
H6	C1	H7	108.171	H10	C4	H11	108.307
H10	C4	H12	108.307	H11	C4	H12	107.051

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.692
2	C	0.197
3	C	0.011
4	C	-0.769
5	Cl	0.022
6	H	0.208
7	H	0.208
8	H	0.151
9	H	0.165
10	H	0.159
11	H	0.170
12	H	0.170

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

	x	y	z	Total
	0.341	2.077	0.000	2.104
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.562	-2.733	0.000
y	-2.733	-38.829	0.000
z	0.000	0.000	-39.779

Traceless
	x	y	z
x	3.742	-2.733	0.000
y	-2.733	-1.159	0.000
z	0.000	0.000	-2.584

Polar
3z²-r²	-5.168
x²-y²	3.267
xy	-2.733
xz	0.000
yz	0.000

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

	x	y	z
x	10.619	0.373	0.000
y	0.373	9.094	0.000
z	0.000	0.000	6.486

<r²> (average value of r²) Å²

<r²>	210.589
(<r²>)^1/2	14.512

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-616.780073
Energy at 298.15K	-616.787165
HF Energy	-616.780073
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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3033	14.49
2	A	3169	3019	1.66
3	A	3163	3013	26.57
4	A	3147	2998	1.87
5	A	3120	2972	13.48
6	A	3101	2954	16.00
7	A	3048	2904	25.82
8	A	1779	1695	12.75
9	A	1472	1402	15.83
10	A	1462	1393	6.93
11	A	1460	1391	3.98
12	A	1408	1341	1.81
13	A	1335	1271	4.89
14	A	1328	1265	1.78
15	A	1270	1210	38.85
16	A	1200	1143	2.35
17	A	1120	1067	0.57
18	A	1110	1058	1.45
19	A	1068	1017	0.34
20	A	1004	957	31.48
21	A	950	905	12.43
22	A	895	852	2.11
23	A	808	769	16.03
24	A	715	681	53.14
25	A	497	474	1.59
26	A	362	345	3.49
27	A	278	265	2.25
28	A	217	206	1.09
29	A	167	159	2.48
30	A	90	86	0.31

Unscaled Zero Point Vibrational Energy (zpe) 21962.6 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 20921.6 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/cc-pVDZ

A	B	C
0.49236	0.04873	0.04699

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	0.823	0.123
C2	0.519	0.158	0.450
C3	1.605	0.245	-0.321
C4	2.930	-0.383	-0.014
Cl5	-2.105	-0.394	-0.109
H6	-1.120	1.476	0.935
H7	-0.715	1.402	-0.808
H8	0.549	-0.414	1.384
H9	1.541	0.814	-1.257
H10	2.907	-0.933	0.937
H11	3.222	-1.083	-0.813
H12	3.721	0.382	0.045

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4912	2.4890	3.8985	1.8177	1.0982	1.0975	2.2075	2.6962	4.1600	4.5260	4.5184
C2	1.4912		1.3343	2.5139	2.7390	2.1586	2.1569	1.0956	2.0948	2.6704	3.2312	3.2352
C3	2.4890	1.3343		1.4977	3.7704	3.2433	2.6381	2.1104	1.0973	2.1601	2.1496	2.1519
C4	3.8985	2.5139	1.4977		5.0354	4.5561	4.1354	2.7610	2.2144	1.0995	1.1019	1.1020
Cl5	1.8177	2.7390	3.7704	5.0354		2.3579	2.3760	3.0446	4.0092	5.1482	5.4169	5.8794
H6	1.0982	2.1586	3.2433	4.5561	2.3579		1.7912	2.5611	3.5111	4.6927	5.3347	5.0424
H7	1.0975	2.1569	2.6381	4.1354	2.3760	1.7912		3.1142	2.3750	4.6497	4.6558	4.6316
H8	2.2075	1.0956	2.1104	2.7610	3.0446	2.5611	3.1142		3.0765	2.4555	3.5239	3.5336
H9	2.6962	2.0948	1.0973	2.2144	4.0092	3.5111	2.3750	3.0765		3.1195	2.5728	2.5756
H10	4.1600	2.6704	2.1601	1.0995	5.1482	4.6927	4.6497	2.4555	3.1195		1.7850	1.7851
H11	4.5260	3.2312	2.1496	1.1019	5.4169	5.3347	4.6558	3.5239	2.5728	1.7850		1.7700
H12	4.5184	3.2352	2.1519	1.1020	5.8794	5.0424	4.6316	3.5336	2.5756	1.7851	1.7700

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	123.407	C1	C2	H8	116.329
C2	C1	Cl5	111.353	C2	C1	H6	112.053
C2	C1	H7	111.959	C2	C3	C4	125.064
C2	C3	H9	118.638	C3	C2	H8	120.261
C3	C4	H10	111.631	C3	C4	H11	110.641
C3	C4	H12	110.826	C4	C3	H9	116.298
Cl5	C1	H6	105.238	Cl5	C1	H7	106.549
H6	C1	H7	109.332	H10	C4	H11	108.357
H10	C4	H12	108.361	H11	C4	H12	106.859

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	-0.032
3	C	-0.095
4	C	-0.031
5	Cl	-0.155
6	H	0.097
7	H	0.081
8	H	0.019
9	H	0.013
10	H	0.043
11	H	0.061
12	H	0.058

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

	x	y	z	Total
	2.213	1.192	0.157	2.519
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.259	-1.908	-1.100
y	-1.908	-37.463	-0.823
z	-1.100	-0.823	-36.987

Traceless
	x	y	z
x	-2.034	-1.908	-1.100
y	-1.908	0.660	-0.823
z	-1.100	-0.823	1.374

Polar
3z²-r²	2.748
x²-y²	-1.796
xy	-1.908
xz	-1.100
yz	-0.823

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

	x	y	z
x	11.683	0.253	-0.820
y	0.253	6.396	-0.410
z	-0.820	-0.410	6.564

<r²> (average value of r²) Å²

<r²>	232.238
(<r²>)^1/2	15.239

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

using model chemistry: wB97X-D/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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