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 mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-616.880021
Energy at 298.15K	-616.887161
HF Energy	-616.880021
Nuclear repulsion energy	206.453652

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 mPW1PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3048	7.01
2	A'	3139	3011	13.45
3	A'	3128	3000	14.91
4	A'	3078	2953	17.11
5	A'	3042	2918	26.23
6	A'	1771	1699	0.81
7	A'	1491	1430	13.60
8	A'	1473	1413	3.05
9	A'	1415	1357	3.21
10	A'	1339	1284	1.65
11	A'	1328	1274	26.22
12	A'	1302	1249	6.37
13	A'	1133	1087	0.37
14	A'	1058	1015	13.80
15	A'	921	883	10.70
16	A'	728	699	19.05
17	A'	592	568	4.20
18	A'	337	323	1.15
19	A'	171	164	0.74
20	A"	3121	2994	3.80
21	A"	3096	2969	15.52
22	A"	1479	1418	7.19
23	A"	1204	1155	2.15
24	A"	1074	1030	0.77
25	A"	1001	960	35.98
26	A"	955	916	0.03
27	A"	741	710	0.46
28	A"	245	235	4.55
29	A"	209	201	2.05
30	A"	124	119	1.11

Unscaled Zero Point Vibrational Energy (zpe) 21935.3 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 21040.4 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 mPW1PW91/cc-pVTZ

A	B	C
0.35338	0.06084	0.05292

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.307	0.298	0.000
C2	0.000	1.012	0.000
C3	1.211	0.478	0.000
C4	2.481	1.257	0.000
Cl5	-1.187	-1.485	0.000
H6	-1.893	0.562	0.880
H7	-1.893	0.562	-0.880
H8	-0.107	2.094	0.000
H9	1.299	-0.603	0.000
H10	2.297	2.331	0.000
H11	3.087	1.014	0.876
H12	3.087	1.014	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4892	2.5245	3.9075	1.7876	1.0896	1.0896	2.1602	2.7575	4.1382	4.5376	4.5376
C2	1.4892		1.3234	2.4929	2.7648	2.1357	2.1357	1.0878	2.0725	2.6492	3.2090	3.2090
C3	2.5245	1.3234		1.4900	3.0990	3.2277	3.2277	2.0856	1.0847	2.1484	2.1389	2.1389
C4	3.9075	2.4929	1.4900		4.5798	4.5156	4.5156	2.7197	2.2043	1.0895	1.0924	1.0924
Cl5	1.7876	2.7648	3.0990	4.5798		2.3377	2.3377	3.7390	2.6377	5.1678	5.0283	5.0283
H6	1.0896	2.1357	3.2277	4.5156	2.3377		1.7595	2.5126	3.5103	4.6331	5.0011	5.3002
H7	1.0896	2.1357	3.2277	4.5156	2.3377	1.7595		2.5126	3.5103	4.6331	5.3002	5.0011
H8	2.1602	1.0878	2.0856	2.7197	3.7390	2.5126	2.5126		3.0419	2.4158	3.4836	3.4836
H9	2.7575	2.0725	1.0847	2.2043	2.6377	3.5103	3.5103	3.0419		3.0998	2.5655	2.5655
H10	4.1382	2.6492	2.1484	1.0895	5.1678	4.6331	4.6331	2.4158	3.0998		1.7677	1.7677
H11	4.5376	3.2090	2.1389	1.0924	5.0283	5.0011	5.3002	3.4836	2.5655	1.7677		1.7510
H12	4.5376	3.2090	2.1389	1.0924	5.0283	5.3002	5.0011	3.4836	2.5655	1.7677	1.7510

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	127.579	C1	C2	H8	112.985
C2	C1	Cl5	114.772	C2	C1	H6	110.869
C2	C1	H7	110.869	C2	C3	C4	124.661
C2	C3	H9	118.442	C3	C2	H8	119.436
C3	C4	H10	111.848	C3	C4	H11	110.903
C3	C4	H12	110.903	C4	C3	H9	116.897
Cl5	C1	H6	106.129	Cl5	C1	H7	106.129
H6	C1	H7	107.683	H10	C4	H11	108.224
H10	C4	H12	108.224	H11	C4	H12	106.537

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.023
2	C	-0.189
3	C	-0.089
4	C	-0.229
5	Cl	-0.178
6	H	0.109
7	H	0.109
8	H	0.106
9	H	0.118
10	H	0.082
11	H	0.093
12	H	0.093

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

	x	y	z	Total
	0.313	1.906	0.000	1.931
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.460	-2.516	0.000
y	-2.516	-38.350	0.000
z	0.000	0.000	-39.210

Traceless
	x	y	z
x	3.320	-2.516	0.000
y	-2.516	-1.015	0.000
z	0.000	0.000	-2.305

Polar
3z²-r²	-4.610
x²-y²	2.890
xy	-2.516
xz	0.000
yz	0.000

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

	x	y	z
x	11.055	0.602	0.000
y	0.602	9.381	0.000
z	0.000	0.000	6.130

<r²> (average value of r²) Å²

<r²>	207.657
(<r²>)^1/2	14.410

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-616.881900
Energy at 298.15K	-616.888982
HF Energy	-616.881900
Nuclear repulsion energy	201.995080

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 mPW1PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3044	15.86
2	A	3156	3028	1.45
3	A	3149	3021	22.90
4	A	3130	3003	2.98
5	A	3100	2973	13.75
6	A	3096	2970	14.32
7	A	3043	2919	22.08
8	A	1754	1683	12.89
9	A	1490	1429	16.15
10	A	1482	1421	3.31
11	A	1478	1418	8.27
12	A	1413	1355	2.76
13	A	1344	1289	2.96
14	A	1336	1281	0.81
15	A	1276	1224	35.30
16	A	1208	1159	2.81
17	A	1126	1080	0.65
18	A	1110	1064	1.62
19	A	1072	1028	0.91
20	A	1007	966	37.07
21	A	954	915	11.68
22	A	898	861	2.93
23	A	810	777	12.79
24	A	700	672	57.28
25	A	493	473	1.46
26	A	357	342	4.02
27	A	277	266	2.27
28	A	216	207	1.02
29	A	160	153	2.62
30	A	91	87	0.34

Unscaled Zero Point Vibrational Energy (zpe) 21948.3 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 21052.8 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 mPW1PW91/cc-pVTZ

A	B	C
0.49519	0.04940	0.04762

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	0.823	0.111
C2	0.516	0.174	0.450
C3	1.593	0.236	-0.324
C4	2.910	-0.382	-0.010
Cl5	-2.090	-0.397	-0.103
H6	-1.122	1.481	0.902
H7	-0.711	1.380	-0.821
H8	0.550	-0.370	1.388
H9	1.524	0.776	-1.264
H10	2.891	-0.905	0.945
H11	3.199	-1.095	-0.786
H12	3.699	0.373	0.028

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4805	2.4736	3.8749	1.8099	1.0876	1.0863	2.1906	2.6753	4.1340	4.4988	4.4926
C2	1.4805		1.3269	2.5004	2.7245	2.1442	2.1387	1.0852	2.0775	2.6552	3.2146	3.2165
C3	2.4736	1.3269		1.4886	3.7431	3.2289	2.6202	2.0938	1.0871	2.1440	2.1364	2.1395
C4	3.8749	2.5004	1.4886		5.0010	4.5350	4.1084	2.7432	2.1994	1.0891	1.0925	1.0924
Cl5	1.8099	2.7245	3.7431	5.0010		2.3390	2.3602	3.0318	3.9732	5.1152	5.3780	5.8410
H6	1.0876	2.1442	3.2289	4.5350	2.3390		1.7742	2.5411	3.4922	4.6693	5.3065	5.0237
H7	1.0863	2.1387	2.6202	4.1084	2.3602	1.7742		3.0871	2.3578	4.6170	4.6279	4.6027
H8	2.1906	1.0852	2.0938	2.7432	3.0318	2.5411	3.0871		3.0492	2.4420	3.5025	3.5094
H9	2.6753	2.0775	1.0871	2.1994	3.9732	3.4922	2.3578	3.0492		3.0948	2.5567	2.5617
H10	4.1340	2.6552	2.1440	1.0891	5.1152	4.6693	4.6170	2.4420	3.0948		1.7682	1.7683
H11	4.4988	3.2146	2.1364	1.0925	5.3780	5.3065	4.6279	3.5025	2.5567	1.7682		1.7515
H12	4.4926	3.2165	2.1395	1.0924	5.8410	5.0237	4.6027	3.5094	2.5617	1.7683	1.7515

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	123.459	C1	C2	H8	116.411
C2	C1	Cl5	111.403	C2	C1	H6	112.318
C2	C1	H7	111.947	C2	C3	C4	125.167
C2	C3	H9	118.427	C3	C2	H8	120.130
C3	C4	H10	111.625	C3	C4	H11	110.797
C3	C4	H12	111.051	C4	C3	H9	116.407
Cl5	C1	H6	104.906	Cl5	C1	H7	106.474
H6	C1	H7	109.402	H10	C4	H11	108.296
H10	C4	H12	108.311	H11	C4	H12	106.573

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.083
2	C	-0.124
3	C	-0.100
4	C	-0.227
5	Cl	-0.180
6	H	0.117
7	H	0.109
8	H	0.113
9	H	0.101
10	H	0.088
11	H	0.094
12	H	0.092

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

	x	y	z	Total
	2.179	1.155	0.137	2.470
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.478	-1.938	-1.022
y	-1.938	-37.697	-0.828
z	-1.022	-0.828	-37.061

Traceless
	x	y	z
x	-2.099	-1.938	-1.022
y	-1.938	0.573	-0.828
z	-1.022	-0.828	1.526

Polar
3z²-r²	3.053
x²-y²	-1.782
xy	-1.938
xz	-1.022
yz	-0.828

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

	x	y	z
x	12.795	0.199	-0.711
y	0.199	7.312	-0.253
z	-0.711	-0.253	7.332

<r²> (average value of r²) Å²

<r²>	229.642
(<r²>)^1/2	15.154

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

using model chemistry: mPW1PW91/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: mPW1PW91/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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