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 B3PW91/6-311G*

	hartrees
Energy at 0K	-616.765525
Energy at 298.15K	-616.772600
HF Energy	-616.765525
Nuclear repulsion energy	205.432072

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3047	11.42
2	A'	3122	3006	20.81
3	A'	3113	2997	17.37
4	A'	3069	2955	22.58
5	A'	3029	2916	31.94
6	A'	1765	1699	0.91
7	A'	1505	1449	15.61
8	A'	1481	1426	3.39
9	A'	1424	1371	4.67
10	A'	1348	1298	17.26
11	A'	1336	1286	19.73
12	A'	1310	1262	2.27
13	A'	1131	1089	0.21
14	A'	1057	1018	12.42
15	A'	920	886	11.37
16	A'	718	691	23.83
17	A'	588	566	5.58
18	A'	336	323	1.14
19	A'	171	165	0.73
20	A"	3113	2997	8.29
21	A"	3081	2966	22.79
22	A"	1493	1437	9.82
23	A"	1217	1172	4.43
24	A"	1071	1031	0.29
25	A"	992	955	45.76
26	A"	954	919	0.01
27	A"	730	702	0.52
28	A"	241	232	5.61
29	A"	204	196	1.92
30	A"	116	111	1.43

Unscaled Zero Point Vibrational Energy (zpe) 21900.7 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 21083.8 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 B3PW91/6-311G*

A	B	C
0.35215	0.06003	0.05228

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.310	0.296	0.000
C2	0.000	1.013	0.000
C3	1.220	0.486	0.000
C4	2.488	1.276	0.000
Cl5	-1.194	-1.499	0.000
H6	-1.899	0.560	0.882
H7	-1.899	0.560	-0.882
H8	-0.116	2.099	0.000
H9	1.321	-0.597	0.000
H10	2.302	2.353	0.000
H11	3.099	1.038	0.878
H12	3.099	1.038	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4933	2.5367	3.9223	1.7987	1.0927	1.0927	2.1623	2.7784	4.1564	4.5565	4.5565
C2	1.4933		1.3284	2.5018	2.7811	2.1418	2.1418	1.0919	2.0827	2.6634	3.2212	3.2212
C3	2.5367	1.3284		1.4942	3.1250	3.2412	3.2412	2.0935	1.0884	2.1578	2.1466	2.1466
C4	3.9223	2.5018	1.4942		4.6104	4.5311	4.5311	2.7304	2.2072	1.0930	1.0959	1.0959
Cl5	1.7987	2.7811	3.1250	4.6104		2.3483	2.3483	3.7556	2.6715	5.2016	5.0633	5.0633
H6	1.0927	2.1418	3.2412	4.5311	2.3483		1.7638	2.5146	3.5330	4.6512	5.0205	5.3199
H7	1.0927	2.1418	3.2412	4.5311	2.3483	1.7638		2.5146	3.5330	4.6512	5.3199	5.0205
H8	2.1623	1.0919	2.0935	2.7304	3.7556	2.5146	2.5146		3.0549	2.4307	3.4972	3.4972
H9	2.7784	2.0827	1.0884	2.2072	2.6715	3.5330	3.5330	3.0549		3.1092	2.5705	2.5705
H10	4.1564	2.6634	2.1578	1.0930	5.2016	4.6512	4.6512	2.4307	3.1092		1.7709	1.7709
H11	4.5565	3.2212	2.1466	1.0959	5.0633	5.0205	5.3199	3.4972	2.5705	1.7709		1.7556
H12	4.5565	3.2212	2.1466	1.0959	5.0633	5.3199	5.0205	3.4972	2.5705	1.7709	1.7556

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	127.958	C1	C2	H8	112.605
C2	C1	Cl5	114.985	C2	C1	H6	110.884
C2	C1	H7	110.884	C2	C3	C4	124.732
C2	C3	H9	118.699	C3	C2	H8	119.437
C3	C4	H10	112.102	C3	C4	H11	111.017
C3	C4	H12	111.017	C4	C3	H9	116.569
Cl5	C1	H6	106.022	Cl5	C1	H7	106.022
H6	C1	H7	107.631	H10	C4	H11	108.008
H10	C4	H12	108.008	H11	C4	H12	106.455

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.519
2	C	-0.208
3	C	-0.171
4	C	-0.683
5	Cl	-0.102
6	H	0.275
7	H	0.275
8	H	0.207
9	H	0.235
10	H	0.224
11	H	0.233
12	H	0.233

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

	x	y	z	Total
	0.403	2.069	0.000	2.107
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.801	-2.771	0.000
y	-2.771	-38.739	0.000
z	0.000	0.000	-39.779

Traceless
	x	y	z
x	3.458	-2.771	0.000
y	-2.771	-0.949	0.000
z	0.000	0.000	-2.509

Polar
3z²-r²	-5.018
x²-y²	2.938
xy	-2.771
xz	0.000
yz	0.000

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

	x	y	z
x	10.350	0.514	0.000
y	0.514	8.950	0.000
z	0.000	0.000	5.201

<r²> (average value of r²) Å²

<r²>	210.105
(<r²>)^1/2	14.495

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-616.768101
Energy at 298.15K	-616.775131
HF Energy	-616.768101
Nuclear repulsion energy	201.158529

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3045	23.40
2	A	3147	3030	4.35
3	A	3134	3017	31.43
4	A	3116	3000	3.28
5	A	3093	2978	20.67
6	A	3082	2967	20.15
7	A	3030	2917	27.02
8	A	1747	1682	16.16
9	A	1503	1447	18.64
10	A	1492	1436	10.25
11	A	1489	1434	5.06
12	A	1422	1369	3.64
13	A	1353	1302	6.99
14	A	1340	1290	1.43
15	A	1296	1247	40.80
16	A	1217	1171	3.93
17	A	1134	1092	0.99
18	A	1108	1067	2.79
19	A	1069	1029	0.50
20	A	999	962	42.01
21	A	958	922	13.64
22	A	894	860	3.21
23	A	802	772	13.33
24	A	680	655	71.65
25	A	495	476	1.77
26	A	352	339	4.84
27	A	278	268	2.27
28	A	210	202	1.19
29	A	157	151	2.66
30	A	89	85	0.36

Unscaled Zero Point Vibrational Energy (zpe) 21923.6 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 21105.8 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 B3PW91/6-311G*

A	B	C
0.48494	0.04912	0.04734

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	0.836	0.085
C2	0.521	0.209	0.453
C3	1.593	0.213	-0.338
C4	2.918	-0.384	0.001
Cl5	-2.095	-0.407	-0.091
H6	-1.134	1.521	0.851
H7	-0.717	1.358	-0.870
H8	0.564	-0.271	1.431
H9	1.515	0.688	-1.317
H10	2.917	-0.844	0.992
H11	3.199	-1.152	-0.729
H12	3.711	0.372	-0.023

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4832	2.4810	3.8865	1.8238	1.0905	1.0893	2.1952	2.6859	4.1528	4.5136	4.5070
C2	1.4832		1.3321	2.5100	2.7422	2.1496	2.1462	1.0891	2.0863	2.6713	3.2276	3.2288
C3	2.4810	1.3321		1.4925	3.7477	3.2498	2.6326	2.1022	1.0911	2.1538	2.1434	2.1470
C4	3.8865	2.5100	1.4925		5.0138	4.5576	4.1241	2.7560	2.2035	1.0924	1.0959	1.0959
Cl5	1.8238	2.7422	3.7477	5.0138		2.3507	2.3706	3.0667	3.9666	5.1460	5.3838	5.8580
H6	1.0905	2.1496	3.2498	4.5576	2.3507		1.7783	2.5356	3.5235	4.6927	5.3305	5.0552
H7	1.0893	2.1462	2.6326	4.1241	2.3706	1.7783		3.0961	2.3733	4.6390	4.6533	4.6146
H8	2.1952	1.0891	2.1022	2.7560	3.0667	2.5356	3.0961		3.0615	2.4606	3.5186	3.5247
H9	2.6859	2.0863	1.0911	2.2035	3.9666	3.5235	2.3733	3.0615		3.1055	2.5620	2.5684
H10	4.1528	2.6713	2.1538	1.0924	5.1460	4.6927	4.6390	2.4606	3.1055		1.7713	1.7715
H11	4.5136	3.2276	2.1434	1.0959	5.3838	5.3305	4.6533	3.5186	2.5620	1.7713		1.7559
H12	4.5070	3.2288	2.1470	1.0959	5.8580	5.0552	4.6146	3.5247	2.5684	1.7715	1.7559

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	123.494	C1	C2	H8	116.330
C2	C1	Cl5	111.618	C2	C1	H6	112.384
C2	C1	H7	112.171	C2	C3	C4	125.302
C2	C3	H9	118.507	C3	C2	H8	120.176
C3	C4	H10	111.930	C3	C4	H11	110.874
C3	C4	H12	111.165	C4	C3	H9	116.191
Cl5	C1	H6	104.720	Cl5	C1	H7	106.176
H6	C1	H7	109.333	H10	C4	H11	108.080
H10	C4	H12	108.099	H11	C4	H12	106.472

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.562
2	C	-0.158
3	C	-0.170
4	C	-0.684
5	Cl	-0.100
6	H	0.277
7	H	0.273
8	H	0.216
9	H	0.205
10	H	0.231
11	H	0.238
12	H	0.234

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

	x	y	z	Total
	2.394	1.271	0.106	2.712
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.097	-2.177	-1.018
y	-2.177	-38.237	-0.853
z	-1.018	-0.853	-37.217

Traceless
	x	y	z
x	-2.370	-2.177	-1.018
y	-2.177	0.420	-0.853
z	-1.018	-0.853	1.950

Polar
3z²-r²	3.900
x²-y²	-1.860
xy	-2.177
xz	-1.018
yz	-0.853

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

	x	y	z
x	12.256	0.337	-0.787
y	0.337	6.533	-0.242
z	-0.787	-0.242	6.654

<r²> (average value of r²) Å²

<r²>	231.281
(<r²>)^1/2	15.208

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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