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 B3PW91/STO-3G

	hartrees
Energy at 0K	-609.842660
Energy at 298.15K	-609.849408
HF Energy	-609.842660
Nuclear repulsion energy	202.974806

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 B3PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3104	0.57
2	A'	3470	3071	5.89
3	A'	3449	3052	10.84
4	A'	3335	2952	0.57
5	A'	3320	2938	0.48
6	A'	1908	1689	1.07
7	A'	1676	1484	7.37
8	A'	1622	1435	0.78
9	A'	1571	1390	2.04
10	A'	1419	1256	30.54
11	A'	1408	1247	0.66
12	A'	1378	1220	3.74
13	A'	1205	1067	2.53
14	A'	1120	991	8.93
15	A'	990	876	6.38
16	A'	803	711	12.60
17	A'	611	541	2.13
18	A'	344	305	0.80
19	A'	166	147	1.73
20	A"	3471	3071	0.09
21	A"	3443	3047	0.01
22	A"	1668	1476	4.96
23	A"	1265	1120	0.06
24	A"	1157	1024	0.54
25	A"	1078	954	22.55
26	A"	997	882	0.09
27	A"	765	677	0.05
28	A"	243	215	4.24
29	A"	179	158	0.19
30	A"	82	73	1.66

Unscaled Zero Point Vibrational Energy (zpe) 23826.2 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 21086.2 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 B3PW91/STO-3G

A	B	C
0.33218	0.05951	0.05146

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.341	0.318	0.000
C2	0.000	1.050	0.000
C3	1.210	0.486	0.000
C4	2.520	1.261	0.000
Cl5	-1.189	-1.514	0.000
H6	-1.936	0.582	0.896
H7	-1.936	0.582	-0.896
H8	-0.110	2.144	0.000
H9	1.287	-0.611	0.000
H10	2.341	2.345	0.000
H11	3.120	1.003	0.888
H12	3.120	1.003	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5279	2.5559	3.9742	1.8375	1.1079	1.1079	2.2026	2.7865	4.2033	4.5998	4.5998
C2	1.5279		1.3350	2.5288	2.8265	2.1840	2.1840	1.0997	2.1013	2.6755	3.2445	3.2445
C3	2.5559	1.3350		1.5223	3.1230	3.2720	3.2720	2.1199	1.0994	2.1765	2.1694	2.1694
C4	3.9742	2.5288	1.5223		4.6321	4.5953	4.5953	2.7749	2.2415	1.0988	1.1024	1.1024
Cl5	1.8375	2.8265	3.1230	4.6321		2.3981	2.3981	3.8140	2.6354	5.2302	5.0690	5.0690
H6	1.1079	2.1840	3.2720	4.5953	2.3981		1.7930	2.5647	3.5508	4.7123	5.0733	5.3781
H7	1.1079	2.1840	3.2720	4.5953	2.3981	1.7930		2.5647	3.5508	4.7123	5.3781	5.0733
H8	2.2026	1.0997	2.1199	2.7749	3.8140	2.5647	2.5647		3.0893	2.4600	3.5395	3.5395
H9	2.7865	2.1013	1.0994	2.2415	2.6354	3.5508	3.5508	3.0893		3.1384	2.5992	2.5992
H10	4.2033	2.6755	2.1765	1.0988	5.2302	4.7123	4.7123	2.4600	3.1384		1.7877	1.7877
H11	4.5998	3.2445	2.1694	1.1024	5.0690	5.0733	5.3781	3.5395	2.5992	1.7877		1.7763
H12	4.5998	3.2445	2.1694	1.1024	5.0690	5.3781	5.0733	3.5395	2.5992	1.7877	1.7763

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	126.314	C1	C2	H8	112.904
C2	C1	Cl5	113.940	C2	C1	H6	110.907
C2	C1	H7	110.907	C2	C3	C4	124.376
C2	C3	H9	119.032	C3	C2	H8	120.781
C3	C4	H10	111.249	C3	C4	H11	110.464
C3	C4	H12	110.464	C4	C3	H9	116.592
Cl5	C1	H6	106.368	Cl5	C1	H7	106.368
H6	C1	H7	108.034	H10	C4	H11	108.607
H10	C4	H12	108.607	H11	C4	H12	107.337

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.109
2	C	-0.087
3	C	-0.073
4	C	-0.235
5	Cl	-0.163
6	H	0.114
7	H	0.114
8	H	0.083
9	H	0.094
10	H	0.084
11	H	0.089
12	H	0.089

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

	x	y	z	Total
	0.298	2.240	0.000	2.260
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.886	-2.615	0.000
y	-2.615	-36.838	0.000
z	0.000	0.000	-35.988

Traceless
	x	y	z
x	3.528	-2.615	0.000
y	-2.615	-2.402	0.000
z	0.000	0.000	-1.126

Polar
3z²-r²	-2.252
x²-y²	3.953
xy	-2.615
xz	0.000
yz	0.000

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

	x	y	z
x	5.352	0.013	0.000
y	0.013	4.747	0.000
z	0.000	0.000	1.996

<r²> (average value of r²) Å²

<r²>	211.310
(<r²>)^1/2	14.537

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-609.845547
Energy at 298.15K	-609.852306
HF Energy	-609.845547
Nuclear repulsion energy	198.545166

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 B3PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3510	3106	0.63
2	A	3487	3086	2.47
3	A	3474	3075	5.29
4	A	3469	3070	0.05
5	A	3453	3056	12.22
6	A	3358	2972	0.54
7	A	3320	2938	0.08
8	A	1879	1663	13.38
9	A	1672	1480	8.78
10	A	1665	1474	5.70
11	A	1618	1432	1.60
12	A	1567	1387	2.37
13	A	1433	1268	2.17
14	A	1417	1254	0.80
15	A	1363	1206	36.31
16	A	1279	1132	1.84
17	A	1194	1057	2.86
18	A	1162	1028	5.77
19	A	1153	1021	1.88
20	A	1083	958	18.76
21	A	1020	902	8.68
22	A	934	827	3.40
23	A	868	768	20.86
24	A	777	688	22.46
25	A	511	452	2.27
26	A	362	321	3.18
27	A	280	248	1.72
28	A	189	168	1.23
29	A	149	132	1.64
30	A	82	73	0.61

Unscaled Zero Point Vibrational Energy (zpe) 23863.7 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 21119.3 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 B3PW91/STO-3G

A	B	C
0.45290	0.04837	0.04649

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.789	0.871	0.032
C2	0.541	0.281	0.456
C3	1.592	0.177	-0.369
C4	2.945	-0.398	0.026
Cl5	-2.107	-0.433	-0.065
H6	-1.166	1.612	0.762
H7	-0.733	1.331	-0.970
H8	0.604	-0.070	1.494
H9	1.504	0.530	-1.407
H10	2.944	-0.727	1.075
H11	3.196	-1.260	-0.614
H12	3.739	0.354	-0.108

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5153	2.5125	3.9435	1.8566	1.1059	1.1040	2.2279	2.7286	4.1920	4.5652	4.5599
C2	1.5153		1.3403	2.5346	2.7914	2.1860	2.1814	1.0979	2.1120	2.6781	3.2510	3.2487
C3	2.5125	1.3403		1.5218	3.7616	3.3085	2.6648	2.1234	1.1005	2.1742	2.1675	2.1702
C4	3.9435	2.5346	1.5218		5.0528	4.6347	4.1845	2.7823	2.2346	1.0987	1.1026	1.1026
Cl5	1.8566	2.7914	3.7616	5.0528		2.3975	2.4119	3.1484	3.9709	5.1862	5.3954	5.8994
H6	1.1059	2.1860	3.3085	4.6347	2.3975		1.8070	2.5492	3.6061	4.7390	5.4009	5.1384
H7	1.1040	2.1814	2.6648	4.1845	2.4119	1.8070		3.1342	2.4160	4.6835	4.7204	4.6586
H8	2.2279	1.0979	2.1234	2.7823	3.1484	2.5492	3.1342		3.0966	2.4661	3.5465	3.5465
H9	2.7286	2.1120	1.1005	2.2346	3.9709	3.6061	2.4160	3.0966		3.1328	2.5885	2.5919
H10	4.1920	2.6781	2.1742	1.0987	5.1862	4.7390	4.6835	2.4661	3.1328		1.7883	1.7889
H11	4.5652	3.2510	2.1675	1.1026	5.3954	5.4009	4.7204	3.5465	2.5885	1.7883		1.7769
H12	4.5599	3.2487	2.1702	1.1026	5.8994	5.1384	4.6586	3.5465	2.5919	1.7889	1.7769

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	123.138	C1	C2	H8	116.062
C2	C1	Cl5	111.354	C2	C1	H6	112.075
C2	C1	H7	111.821	C2	C3	C4	124.520
C2	C3	H9	119.515	C3	C2	H8	120.799
C3	C4	H10	111.101	C3	C4	H11	110.336
C3	C4	H12	110.553	C4	C3	H9	115.963
Cl5	C1	H6	105.219	Cl5	C1	H7	106.310
H6	C1	H7	109.705	H10	C4	H11	108.661
H10	C4	H12	108.710	H11	C4	H12	107.376

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.108
2	C	-0.082
3	C	-0.063
4	C	-0.236
5	Cl	-0.175
6	H	0.113
7	H	0.111
8	H	0.088
9	H	0.082
10	H	0.088
11	H	0.092
12	H	0.090

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

	x	y	z	Total
	2.332	1.431	0.035	2.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.782	-2.516	-0.659
y	-2.516	-35.060	-0.429
z	-0.659	-0.429	-34.236

Traceless
	x	y	z
x	-3.134	-2.516	-0.659
y	-2.516	0.949	-0.429
z	-0.659	-0.429	2.185

Polar
3z²-r²	4.370
x²-y²	-2.722
xy	-2.516
xz	-0.659
yz	-0.429

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

	x	y	z
x	6.699	0.212	-0.713
y	0.212	2.898	-0.123
z	-0.713	-0.123	3.309

<r²> (average value of r²) Å²

<r²>	233.557
(<r²>)^1/2	15.283

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

using model chemistry: B3PW91/STO-3G

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: B3PW91/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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