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 PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-616.486257
Energy at 298.15K	-616.493249
HF Energy	-616.486257
Nuclear repulsion energy	204.916786

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3059	8.78
2	A'	3041	3020	13.96
3	A'	3036	3015	14.85
4	A'	2982	2962	18.60
5	A'	2954	2934	27.51
6	A'	1699	1687	0.61
7	A'	1439	1429	13.28
8	A'	1416	1407	2.63
9	A'	1361	1351	2.84
10	A'	1290	1281	0.17
11	A'	1275	1267	23.80
12	A'	1247	1239	10.76
13	A'	1095	1088	0.65
14	A'	1021	1014	13.48
15	A'	888	882	11.86
16	A'	695	690	18.64
17	A'	570	566	4.80
18	A'	326	324	1.18
19	A'	164	163	0.74
20	A"	3019	2998	4.31
21	A"	3002	2982	15.54
22	A"	1426	1416	6.85
23	A"	1152	1144	2.08
24	A"	1029	1021	0.26
25	A"	956	949	32.27
26	A"	912	906	0.35
27	A"	707	702	0.49
28	A"	238	237	3.92
29	A"	206	204	2.62
30	A"	124	124	0.92

Unscaled Zero Point Vibrational Energy (zpe) 21175.8 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 21029.7 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 PBEPBE/cc-pVTZ

A	B	C
0.34737	0.06001	0.05217

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.314	0.306	0.000
C2	0.000	1.020	0.000
C3	1.221	0.481	0.000
C4	2.499	1.261	0.000
Cl5	-1.198	-1.495	0.000
H6	-1.907	0.570	0.887
H7	-1.907	0.570	-0.887
H8	-0.108	2.112	0.000
H9	1.306	-0.610	0.000
H10	2.318	2.344	0.000
H11	3.112	1.014	0.881
H12	3.112	1.014	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4950	2.5411	3.9300	1.8054	1.0992	1.0992	2.1715	2.7750	4.1645	4.5676	4.5676
C2	1.4950		1.3348	2.5102	2.7860	2.1506	2.1506	1.0973	2.0881	2.6697	3.2342	3.2342
C3	2.5411	1.3348		1.4963	3.1241	3.2528	3.2528	2.1036	1.0940	2.1618	2.1528	2.1528
C4	3.9300	2.5102	1.4963		4.6108	4.5466	4.5466	2.7417	2.2181	1.0985	1.1015	1.1015
Cl5	1.8054	2.7860	3.1241	4.6108		2.3573	2.3573	3.7685	2.6559	5.2062	5.0645	5.0645
H6	1.0992	2.1506	3.2528	4.5466	2.3573		1.7738	2.5299	3.5356	4.6673	5.0382	5.3396
H7	1.0992	2.1506	3.2528	4.5466	2.3573	1.7738		2.5299	3.5356	4.6673	5.3396	5.0382
H8	2.1715	1.0973	2.1036	2.7417	3.7685	2.5299	2.5299		3.0666	2.4368	3.5136	3.5136
H9	2.7750	2.0881	1.0940	2.2181	2.6559	3.5356	3.5356	3.0666		3.1223	2.5836	2.5836
H10	4.1645	2.6697	2.1618	1.0985	5.2062	4.6673	4.6673	2.4368	3.1223		1.7818	1.7818
H11	4.5676	3.2342	2.1528	1.1015	5.0645	5.0382	5.3396	3.5136	2.5836	1.7818		1.7628
H12	4.5676	3.2342	2.1528	1.1015	5.0645	5.3396	5.0382	3.5136	2.5836	1.7818	1.7628

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	127.690	C1	C2	H8	112.886
C2	C1	Cl5	114.834	C2	C1	H6	111.069
C2	C1	H7	111.069	C2	C3	C4	124.811
C2	C3	H9	118.229	C3	C2	H8	119.424
C3	C4	H10	111.933	C3	C4	H11	111.021
C3	C4	H12	111.021	C4	C3	H9	116.961
Cl5	C1	H6	105.928	Cl5	C1	H7	105.928
H6	C1	H7	107.580	H10	C4	H11	108.176
H10	C4	H12	108.176	H11	C4	H12	106.288

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.057
2	C	-0.167
3	C	-0.073
4	C	-0.266
5	Cl	-0.164
6	H	0.115
7	H	0.115
8	H	0.096
9	H	0.104
10	H	0.090
11	H	0.103
12	H	0.103

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

	x	y	z	Total
	0.310	1.855	0.000	1.881
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.813	-2.413	0.000
y	-2.413	-38.674	0.000
z	0.000	0.000	-39.529

Traceless
	x	y	z
x	3.288	-2.413	0.000
y	-2.413	-1.003	0.000
z	0.000	0.000	-2.285

Polar
3z²-r²	-4.571
x²-y²	2.861
xy	-2.413
xz	0.000
yz	0.000

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

	x	y	z
x	11.667	0.746	0.000
y	0.746	9.816	0.000
z	0.000	0.000	6.310

<r²> (average value of r²) Å²

<r²>	210.531
(<r²>)^1/2	14.510

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-616.488364
Energy at 298.15K	-616.495282
HF Energy	-616.488364
Nuclear repulsion energy	200.450363

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	3056	19.39
2	A	3061	3040	2.80
3	A	3055	3034	24.01
4	A	3038	3017	1.46
5	A	3008	2987	14.43
6	A	3002	2981	13.44
7	A	2955	2934	21.91
8	A	1679	1667	15.66
9	A	1437	1427	16.38
10	A	1427	1417	3.20
11	A	1424	1415	8.24
12	A	1357	1348	2.97
13	A	1295	1286	1.61
14	A	1288	1279	0.38
15	A	1217	1209	33.40
16	A	1163	1155	4.17
17	A	1082	1074	0.56
18	A	1077	1070	1.82
19	A	1025	1018	0.61
20	A	962	955	32.82
21	A	920	913	13.35
22	A	861	855	4.01
23	A	775	770	10.04
24	A	651	647	63.82
25	A	479	476	1.40
26	A	340	338	5.72
27	A	268	266	2.06
28	A	211	209	1.16
29	A	153	152	2.85
30	A	89	88	0.32

Unscaled Zero Point Vibrational Energy (zpe) 21187.6 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 21041.4 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 PBEPBE/cc-pVTZ

A	B	C
0.47931	0.04887	0.04707

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	0.842	0.087
C2	0.520	0.209	0.455
C3	1.600	0.216	-0.338
C4	2.924	-0.388	0.001
Cl5	-2.101	-0.409	-0.092
H6	-1.142	1.526	0.860
H7	-0.716	1.367	-0.873
H8	0.563	-0.280	1.433
H9	1.521	0.701	-1.318
H10	2.915	-0.856	0.994
H11	3.207	-1.153	-0.739
H12	3.723	0.370	-0.017

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4841	2.4881	3.8949	1.8347	1.0964	1.0955	2.2019	2.6921	4.1583	4.5263	4.5198
C2	1.4841		1.3392	2.5179	2.7482	2.1587	2.1519	1.0944	2.0945	2.6759	3.2405	3.2414
C3	2.4881	1.3392		1.4945	3.7608	3.2659	2.6402	2.1111	1.0964	2.1574	2.1495	2.1532
C4	3.8949	2.5179	1.4945		5.0256	4.5750	4.1339	2.7634	2.2121	1.0979	1.1016	1.1016
Cl5	1.8347	2.7482	3.7608	5.0256		2.3597	2.3835	3.0720	3.9819	5.1518	5.3988	5.8763
H6	1.0964	2.1587	3.2659	4.5750	2.3597		1.7915	2.5486	3.5377	4.7064	5.3523	5.0769
H7	1.0955	2.1519	2.6402	4.1339	2.3835	1.7915		3.1086	2.3759	4.6486	4.6645	4.6292
H8	2.2019	1.0944	2.1111	2.7634	3.0720	2.5486	3.1086		3.0739	2.4612	3.5315	3.5374
H9	2.6921	2.0945	1.0964	2.2121	3.9819	3.5377	2.3759	3.0739		3.1167	2.5724	2.5788
H10	4.1583	2.6759	2.1574	1.0979	5.1518	4.7064	4.6486	2.4612	3.1167		1.7826	1.7825
H11	4.5263	3.2405	2.1495	1.1016	5.3988	5.3523	4.6645	3.5315	2.5724	1.7826		1.7628
H12	4.5198	3.2414	2.1532	1.1016	5.8763	5.0769	4.6292	3.5374	2.5788	1.7825	1.7628

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	123.520	C1	C2	H8	116.478
C2	C1	Cl5	111.363	C2	C1	H6	112.688
C2	C1	H7	112.191	C2	C3	C4	125.296
C2	C3	H9	118.288	C3	C2	H8	120.002
C3	C4	H10	111.742	C3	C4	H11	110.871
C3	C4	H12	111.178	C4	C3	H9	116.416
Cl5	C1	H6	104.386	Cl5	C1	H7	106.099
H6	C1	H7	109.635	H10	C4	H11	108.280
H10	C4	H12	108.279	H11	C4	H12	106.279

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.114
2	C	-0.102
3	C	-0.085
4	C	-0.264
5	Cl	-0.173
6	H	0.124
7	H	0.112
8	H	0.101
9	H	0.093
10	H	0.097
11	H	0.106
12	H	0.103

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

	x	y	z	Total
	2.223	1.121	0.099	2.492
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.641	-1.996	-0.934
y	-1.996	-38.138	-0.689
z	-0.934	-0.689	-37.374

Traceless
	x	y	z
x	-1.885	-1.996	-0.934
y	-1.996	0.370	-0.689
z	-0.934	-0.689	1.515

Polar
3z²-r²	3.030
x²-y²	-1.503
xy	-1.996
xz	-0.934
yz	-0.689

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

	x	y	z
x	13.665	0.078	-0.683
y	0.078	7.550	-0.262
z	-0.683	-0.262	7.662

<r²> (average value of r²) Å²

<r²>	232.382
(<r²>)^1/2	15.244

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

using model chemistry: PBEPBE/cc-pVTZ

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: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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