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 HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-616.515973
Energy at 298.15K	-616.523097
HF Energy	-616.515973
Nuclear repulsion energy	205.553949

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 HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3065	6.78
2	A'	3150	3030	13.26
3	A'	3145	3025	11.81
4	A'	3079	2961	19.25
5	A'	3045	2929	27.85
6	A'	1784	1716	0.84
7	A'	1461	1405	12.94
8	A'	1444	1389	2.20
9	A'	1394	1341	2.17
10	A'	1317	1267	1.09
11	A'	1305	1255	34.57
12	A'	1287	1238	2.20
13	A'	1136	1093	0.86
14	A'	1057	1017	14.28
15	A'	918	883	10.86
16	A'	730	702	20.69
17	A'	591	569	4.36
18	A'	337	324	1.17
19	A'	172	166	0.78
20	A"	3131	3012	4.82
21	A"	3113	2995	14.17
22	A"	1449	1394	7.39
23	A"	1186	1141	2.01
24	A"	1057	1017	0.28
25	A"	993	955	30.67
26	A"	940	905	0.00
27	A"	732	704	0.47
28	A"	246	237	3.63
29	A"	212	204	3.12
30	A"	127	123	1.25

Unscaled Zero Point Vibrational Energy (zpe) 21862.2 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 21029.3 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 HSEh1PBE/cc-pVDZ

A	B	C
0.34864	0.06053	0.05259

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.312	0.305	0.000
C2	0.000	1.017	0.000
C3	1.217	0.474	0.000
C4	2.494	1.247	0.000
Cl5	-1.194	-1.484	0.000
H6	-1.905	0.573	0.888
H7	-1.905	0.573	-0.888
H8	-0.104	2.111	0.000
H9	1.297	-0.618	0.000
H10	2.317	2.333	0.000
H11	3.106	0.999	0.883
H12	3.106	0.999	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4929	2.5351	3.9208	1.7933	1.1009	1.1009	2.1723	2.7672	4.1578	4.5584	4.5584
C2	1.4929		1.3330	2.5044	2.7723	2.1482	2.1482	1.0983	2.0873	2.6650	3.2291	3.2291
C3	2.5351	1.3330		1.4924	3.1070	3.2478	3.2478	2.1035	1.0955	2.1602	2.1497	2.1497
C4	3.9208	2.5044	1.4924		4.5899	4.5380	4.5380	2.7379	2.2169	1.1001	1.1029	1.1029
Cl5	1.7933	2.7723	3.1070	4.5899		2.3511	2.3511	3.7568	2.6373	5.1874	5.0437	5.0437
H6	1.1009	2.1482	3.2478	4.5380	2.3511		1.7756	2.5287	3.5297	4.6601	5.0291	5.3317
H7	1.1009	2.1482	3.2478	4.5380	2.3511	1.7756		2.5287	3.5297	4.6601	5.3317	5.0291
H8	2.1723	1.0983	2.1035	2.7379	3.7568	2.5287	2.5287		3.0676	2.4320	3.5104	3.5104
H9	2.7672	2.0873	1.0955	2.2169	2.6373	3.5297	3.5297	3.0676		3.1232	2.5822	2.5822
H10	4.1578	2.6650	2.1602	1.1001	5.1874	4.6601	4.6601	2.4320	3.1232		1.7841	1.7841
H11	4.5584	3.2291	2.1497	1.1029	5.0437	5.0291	5.3317	3.5104	2.5822	1.7841		1.7660
H12	4.5584	3.2291	2.1497	1.1029	5.0437	5.3317	5.0291	3.5104	2.5822	1.7841	1.7660

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	127.458	C1	C2	H8	113.046
C2	C1	Cl5	114.741	C2	C1	H6	110.928
C2	C1	H7	110.928	C2	C3	C4	124.753
C2	C3	H9	118.188	C3	C2	H8	119.496
C3	C4	H10	111.978	C3	C4	H11	110.962
C3	C4	H12	110.962	C4	C3	H9	117.060
Cl5	C1	H6	106.169	Cl5	C1	H7	106.169
H6	C1	H7	107.501	H10	C4	H11	108.167
H10	C4	H12	108.167	H11	C4	H12	106.383

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.049
2	C	-0.082
3	C	-0.090
4	C	-0.035
5	Cl	-0.140
6	H	0.100
7	H	0.100
8	H	0.014
9	H	0.024
10	H	0.038
11	H	0.060
12	H	0.060

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

	x	y	z	Total
	0.314	1.865	0.000	1.891
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.197	-2.463	0.000
y	-2.463	-38.229	0.000
z	0.000	0.000	-39.125

Traceless
	x	y	z
x	3.480	-2.463	0.000
y	-2.463	-1.068	0.000
z	0.000	0.000	-2.412

Polar
3z²-r²	-4.824
x²-y²	3.032
xy	-2.463
xz	0.000
yz	0.000

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

	x	y	z
x	10.316	0.412	0.000
y	0.412	8.703	0.000
z	0.000	0.000	5.089

<r²> (average value of r²) Å²

<r²>	208.825
(<r²>)^1/2	14.451

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-616.517479
Energy at 298.15K	-616.524528
HF Energy	-616.517479
Nuclear repulsion energy	201.009217

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 HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3060	15.53
2	A	3165	3044	1.72
3	A	3161	3041	23.52
4	A	3145	3025	1.54
5	A	3113	2995	11.84
6	A	3099	2981	15.71
7	A	3046	2930	23.54
8	A	1766	1699	14.41
9	A	1460	1404	16.11
10	A	1452	1397	3.04
11	A	1447	1392	8.67
12	A	1392	1339	1.61
13	A	1320	1270	3.34
14	A	1315	1265	1.91
15	A	1253	1206	37.78
16	A	1196	1151	2.67
17	A	1120	1078	1.50
18	A	1113	1071	0.56
19	A	1054	1013	0.48
20	A	999	961	30.09
21	A	943	907	14.03
22	A	891	857	2.76
23	A	803	772	13.71
24	A	701	674	58.86
25	A	492	473	1.53
26	A	357	344	4.47
27	A	276	266	2.22
28	A	217	208	1.23
29	A	160	154	2.54
30	A	89	85	0.30

Unscaled Zero Point Vibrational Energy (zpe) 21862.2 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 21029.2 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 HSEh1PBE/cc-pVDZ

A	B	C
0.49190	0.04893	0.04720

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	0.823	0.115
C2	0.516	0.170	0.452
C3	1.602	0.237	-0.324
C4	2.923	-0.382	-0.012
Cl5	-2.099	-0.396	-0.106
H6	-1.128	1.484	0.918
H7	-0.713	1.392	-0.822
H8	0.551	-0.386	1.397
H9	1.532	0.789	-1.270
H10	2.904	-0.918	0.948
H11	3.218	-1.094	-0.800
H12	3.718	0.381	0.034

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4845	2.4857	3.8891	1.8151	1.0989	1.0979	2.2036	2.6896	4.1532	4.5214	4.5135
C2	1.4845		1.3365	2.5116	2.7340	2.1560	2.1516	1.0959	2.0936	2.6703	3.2349	3.2356
C3	2.4857	1.3365		1.4912	3.7618	3.2482	2.6345	2.1106	1.0979	2.1560	2.1470	2.1506
C4	3.8891	2.5116	1.4912		5.0229	4.5552	4.1252	2.7585	2.2112	1.0996	1.1029	1.1029
Cl5	1.8151	2.7340	3.7618	5.0229		2.3511	2.3737	3.0463	3.9937	5.1402	5.4081	5.8708
H6	1.0989	2.1560	3.2482	4.5552	2.3511		1.7911	2.5577	3.5137	4.6934	5.3372	5.0477
H7	1.0979	2.1516	2.6345	4.1252	2.3737	1.7911		3.1110	2.3671	4.6424	4.6513	4.6243
H8	2.2036	1.0959	2.1106	2.7585	3.0463	2.5577	3.1110		3.0752	2.4545	3.5274	3.5323
H9	2.6896	2.0936	1.0979	2.2112	3.9937	3.5137	2.3671	3.0752		3.1177	2.5715	2.5779
H10	4.1532	2.6703	2.1560	1.0996	5.1402	4.6934	4.6424	2.4545	3.1177		1.7847	1.7848
H11	4.5214	3.2349	2.1470	1.1029	5.4081	5.3372	4.6513	3.5274	2.5715	1.7847		1.7665
H12	4.5135	3.2356	2.1506	1.1029	5.8708	5.0477	4.6243	3.5323	2.5779	1.7848	1.7665

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	123.466	C1	C2	H8	116.477
C2	C1	Cl5	111.517	C2	C1	H6	112.274
C2	C1	H7	111.979	C2	C3	C4	125.208
C2	C3	H9	118.304	C3	C2	H8	120.056
C3	C4	H10	111.755	C3	C4	H11	110.832
C3	C4	H12	111.115	C4	C3	H9	116.487
Cl5	C1	H6	104.897	Cl5	C1	H7	106.545
H6	C1	H7	109.237	H10	C4	H11	108.251
H10	C4	H12	108.261	H11	C4	H12	106.423

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.071
2	C	-0.027
3	C	-0.095
4	C	-0.038
5	Cl	-0.150
6	H	0.099
7	H	0.083
8	H	0.017
9	H	0.013
10	H	0.045
11	H	0.064
12	H	0.061

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

	x	y	z	Total
	2.195	1.151	0.140	2.482
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.111	-1.897	-1.064
y	-1.897	-37.588	-0.798
z	-1.064	-0.798	-37.028

Traceless
	x	y	z
x	-1.803	-1.897	-1.064
y	-1.897	0.482	-0.798
z	-1.064	-0.798	1.321

Polar
3z²-r²	2.642
x²-y²	-1.524
xy	-1.897
xz	-1.064
yz	-0.798

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

	x	y	z
x	11.935	0.177	-0.802
y	0.177	6.406	-0.399
z	-0.802	-0.399	6.606

<r²> (average value of r²) Å²

<r²>	231.458
(<r²>)^1/2	15.214

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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