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 BLYP/TZVP

	hartrees
Energy at 0K	-616.790682
Energy at 298.15K	-616.797617
HF Energy	-616.790682
Nuclear repulsion energy	202.876569

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 BLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3071	8.97
2	A'	3027	3020	18.83
3	A'	3018	3010	17.46
4	A'	2984	2977	20.14
5	A'	2945	2937	31.64
6	A'	1682	1677	0.81
7	A'	1461	1458	13.40
8	A'	1439	1435	1.66
9	A'	1385	1381	2.11
10	A'	1309	1305	1.17
11	A'	1295	1291	29.52
12	A'	1257	1254	15.72
13	A'	1087	1084	0.30
14	A'	1011	1008	11.17
15	A'	884	882	12.04
16	A'	665	663	19.52
17	A'	555	554	10.59
18	A'	325	324	1.64
19	A'	163	163	0.91
20	A"	3022	3014	6.72
21	A"	2981	2974	20.70
22	A"	1449	1445	7.49
23	A"	1154	1151	3.57
24	A"	1043	1040	0.59
25	A"	960	958	35.93
26	A"	915	913	0.83
27	A"	714	712	0.57
28	A"	234	233	4.56
29	A"	202	202	2.38
30	A"	112	111	1.11

Unscaled Zero Point Vibrational Energy (zpe) 21176.9 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 21124.0 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 BLYP/TZVP

A	B	C
0.34251	0.05846	0.05088

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

Geometric Data calculated at BLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.319	0.309	0.000
C2	0.000	1.030	0.000
C3	1.231	0.506	0.000
C4	2.507	1.306	0.000
Cl5	-1.204	-1.535	0.000
H6	-1.912	0.561	0.888
H7	-1.912	0.561	-0.888
H8	-0.122	2.120	0.000
H9	1.335	-0.581	0.000
H10	2.315	2.387	0.000
H11	3.122	1.067	0.882
H12	3.122	1.067	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5032	2.5575	3.9539	1.8467	1.0970	1.0970	2.1707	2.7992	4.1868	4.5906	4.5906
C2	1.5032		1.3375	2.5223	2.8326	2.1593	2.1593	1.0967	2.0920	2.6840	3.2442	3.2442
C3	2.5575	1.3375		1.5061	3.1769	3.2660	3.2660	2.1054	1.0922	2.1712	2.1605	2.1605
C4	3.9539	2.5223	1.5061		4.6732	4.5682	4.5682	2.7520	2.2212	1.0981	1.1012	1.1012
Cl5	1.8467	2.8326	3.1769	4.6732		2.3832	2.3832	3.8108	2.7122	5.2692	5.1242	5.1242
H6	1.0970	2.1593	3.2660	4.5682	2.3832		1.7762	2.5339	3.5544	4.6895	5.0587	5.3595
H7	1.0970	2.1593	3.2660	4.5682	2.3832	1.7762		2.5339	3.5544	4.6895	5.3595	5.0587
H8	2.1707	1.0967	2.1054	2.7520	3.8108	2.5339	2.5339		3.0684	2.4520	3.5223	3.5223
H9	2.7992	2.0920	1.0922	2.2212	2.7122	3.5544	3.5544	3.0684		3.1258	2.5857	2.5857
H10	4.1868	2.6840	2.1712	1.0981	5.2692	4.6895	4.6895	2.4520	3.1258		1.7806	1.7806
H11	4.5906	3.2442	2.1605	1.1012	5.1242	5.0587	5.3595	3.5223	2.5857	1.7806		1.7639
H12	4.5906	3.2442	2.1605	1.1012	5.1242	5.3595	5.0587	3.5223	2.5857	1.7806	1.7639

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	128.307	C1	C2	H8	112.276
C2	C1	Cl5	115.088	C2	C1	H6	111.330
C2	C1	H7	111.330	C2	C3	C4	124.897
C2	C3	H9	118.512	C3	C2	H8	119.417
C3	C4	H10	112.016	C3	C4	H11	110.970
C3	C4	H12	110.970	C4	C3	H9	116.591
Cl5	C1	H6	105.255	Cl5	C1	H7	105.255
H6	C1	H7	108.101	H10	C4	H11	108.114
H10	C4	H12	108.114	H11	C4	H12	106.433

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.204
2	C	-0.182
3	C	-0.030
4	C	-0.385
5	Cl	-0.136
6	H	0.156
7	H	0.156
8	H	0.122
9	H	0.130
10	H	0.120
11	H	0.127
12	H	0.127

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

	x	y	z	Total
	0.323	2.003	0.000	2.029
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.320	-2.600	0.000
y	-2.600	-39.329	0.000
z	0.000	0.000	-40.095

Traceless
	x	y	z
x	3.392	-2.600	0.000
y	-2.600	-1.121	0.000
z	0.000	0.000	-2.270

Polar
3z²-r²	-4.541
x²-y²	3.009
xy	-2.600
xz	0.000
yz	0.000

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

	x	y	z
x	11.436	0.601	0.000
y	0.601	9.690	0.000
z	0.000	0.000	6.303

<r²> (average value of r²) Å²

<r²>	215.233
(<r²>)^1/2	14.671

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-616.794138
Energy at 298.15K	-616.801025
HF Energy	-616.794138
Nuclear repulsion energy	198.675341

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 BLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3075	18.47
2	A	3064	3056	8.55
3	A	3046	3038	24.19
4	A	3024	3016	5.85
5	A	3018	3010	16.02
6	A	2982	2975	17.74
7	A	2946	2939	25.16
8	A	1660	1656	18.73
9	A	1458	1454	16.58
10	A	1451	1447	3.31
11	A	1446	1443	9.14
12	A	1381	1378	2.34
13	A	1314	1311	1.96
14	A	1306	1302	0.27
15	A	1233	1230	42.57
16	A	1165	1163	5.93
17	A	1084	1082	0.90
18	A	1057	1054	3.60
19	A	1039	1037	1.29
20	A	970	967	36.90
21	A	929	927	11.40
22	A	858	856	5.09
23	A	782	780	6.99
24	A	599	597	81.56
25	A	486	484	1.76
26	A	330	329	9.25
27	A	273	273	1.89
28	A	206	205	1.63
29	A	152	152	2.70
30	A	89	89	0.38

Unscaled Zero Point Vibrational Energy (zpe) 21215.2 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 21162.1 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 BLYP/TZVP

A	B	C
0.46105	0.04815	0.04629

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

Geometric Data calculated at BLYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.760	0.871	0.048
C2	0.536	0.262	0.452
C3	1.606	0.186	-0.355
C4	2.940	-0.400	0.018
Cl5	-2.122	-0.424	-0.073
H6	-1.147	1.581	0.784
H7	-0.718	1.336	-0.940
H8	0.589	-0.136	1.469
H9	1.521	0.577	-1.375
H10	2.947	-0.773	1.050
H11	3.202	-1.234	-0.651
H12	3.744	0.346	-0.084

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4878	2.4959	3.9120	1.8834	1.0937	1.0930	2.2025	2.7040	4.1767	4.5404	4.5359
C2	1.4878		1.3426	2.5306	2.7954	2.1641	2.1601	1.0930	2.0990	2.6906	3.2499	3.2529
C3	2.4959	1.3426		1.5040	3.7886	3.2900	2.6586	2.1132	1.0951	2.1664	2.1565	2.1607
C4	3.9120	2.5306	1.5040		5.0632	4.6057	4.1613	2.7748	2.2157	1.0974	1.1013	1.1012
Cl5	1.8834	2.7954	3.7886	5.0632		2.3888	2.4128	3.1324	3.9963	5.2037	5.4167	5.9163
H6	1.0937	2.1641	3.2900	4.6057	2.3888		1.7931	2.5359	3.5755	4.7298	5.3757	5.1182
H7	1.0930	2.1601	2.6586	4.1613	2.4128	1.7931		3.1110	2.4040	4.6737	4.6968	4.6501
H8	2.2025	1.0930	2.1132	2.7748	3.1324	2.5359	3.1110		3.0760	2.4778	3.5395	3.5486
H9	2.7040	2.0990	1.0951	2.2157	3.9963	3.5755	2.4040	3.0760		3.1205	2.5750	2.5810
H10	4.1767	2.6906	2.1664	1.0974	5.2037	4.7298	4.6737	2.4778	3.1205		1.7812	1.7815
H11	4.5404	3.2499	2.1565	1.1013	5.4167	5.3757	4.6968	3.5395	2.5750	1.7812		1.7640
H12	4.5359	3.2529	2.1607	1.1012	5.9163	5.1182	4.6501	3.5486	2.5810	1.7815	1.7640

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	123.642	C1	C2	H8	116.333
C2	C1	Cl5	111.495	C2	C1	H6	113.041
C2	C1	H7	112.751	C2	C3	C4	125.397
C2	C3	H9	118.523	C3	C2	H8	120.024
C3	C4	H10	111.818	C3	C4	H11	110.791
C3	C4	H12	111.129	C4	C3	H9	116.081
Cl5	C1	H6	103.519	Cl5	C1	H7	105.204
H6	C1	H7	110.169	H10	C4	H11	108.213
H10	C4	H12	108.247	H11	C4	H12	106.436

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.260
2	C	-0.077
3	C	-0.083
4	C	-0.378
5	Cl	-0.154
6	H	0.162
7	H	0.158
8	H	0.126
9	H	0.121
10	H	0.127
11	H	0.131
12	H	0.128

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

	x	y	z	Total
	2.426	1.220	0.033	2.716
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.581	-2.257	-0.851
y	-2.257	-38.695	-0.602
z	-0.851	-0.602	-37.666

Traceless
	x	y	z
x	-2.400	-2.257	-0.851
y	-2.257	0.429	-0.602
z	-0.851	-0.602	1.972

Polar
3z²-r²	3.943
x²-y²	-1.886
xy	-2.257
xz	-0.851
yz	-0.602

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

	x	y	z
x	13.707	0.194	-0.814
y	0.194	7.467	-0.083
z	-0.814	-0.083	7.587

<r²> (average value of r²) Å²

<r²>	236.123
(<r²>)^1/2	15.366

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

using model chemistry: BLYP/TZVP

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: BLYP/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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