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 B1B95/6-31G*

	hartrees
Energy at 0K	-616.765460
Energy at 298.15K	-616.772550
HF Energy	-616.765460
Nuclear repulsion energy	205.917793

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3050	7.98
2	A'	3168	3008	15.61
3	A'	3158	2998	16.16
4	A'	3105	2947	19.69
5	A'	3067	2912	27.46
6	A'	1798	1707	0.84
7	A'	1522	1445	11.37
8	A'	1502	1426	2.70
9	A'	1442	1369	3.05
10	A'	1350	1282	33.16
11	A'	1341	1273	6.53
12	A'	1315	1249	2.39
13	A'	1144	1086	0.13
14	A'	1066	1012	11.91
15	A'	929	882	10.60
16	A'	732	695	22.31
17	A'	592	562	4.46
18	A'	338	321	1.19
19	A'	171	162	0.92
20	A"	3153	2993	6.99
21	A"	3128	2969	18.97
22	A"	1509	1432	7.14
23	A"	1220	1158	2.08
24	A"	1079	1025	0.11
25	A"	1005	954	34.00
26	A"	963	914	0.03
27	A"	734	697	0.37
28	A"	244	231	4.29
29	A"	209	198	2.24
30	A"	117	111	1.52

Unscaled Zero Point Vibrational Energy (zpe) 22156.3 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 21033.0 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 B1B95/6-31G*

A	B	C
0.35326	0.06041	0.05259

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.310	0.294	0.000
C2	0.000	1.011	0.000
C3	1.217	0.479	0.000
C4	2.484	1.270	0.000
Cl5	-1.190	-1.491	0.000
H6	-1.898	0.562	0.881
H7	-1.898	0.562	-0.881
H8	-0.112	2.095	0.000
H9	1.316	-0.603	0.000
H10	2.291	2.345	0.000
H11	3.094	1.033	0.878
H12	3.094	1.033	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4929	2.5341	3.9170	1.7899	1.0923	1.0923	2.1624	2.7751	4.1436	4.5508	4.5508
C2	1.4929		1.3283	2.4973	2.7707	2.1398	2.1398	1.0899	2.0822	2.6511	3.2161	3.2161
C3	2.5341	1.3283		1.4927	3.1115	3.2384	3.2384	2.0920	1.0868	2.1522	2.1444	2.1444
C4	3.9170	2.4973	1.4927		4.5959	4.5249	4.5249	2.7237	2.2068	1.0923	1.0949	1.0949
Cl5	1.7899	2.7707	3.1115	4.5959		2.3439	2.3439	3.7448	2.6593	5.1803	5.0497	5.0497
H6	1.0923	2.1398	3.2384	4.5249	2.3439		1.7617	2.5128	3.5303	4.6367	5.0138	5.3134
H7	1.0923	2.1398	3.2384	4.5249	2.3439	1.7617		2.5128	3.5303	4.6367	5.3134	5.0138
H8	2.1624	1.0899	2.0920	2.7237	3.7448	2.5128	2.5128		3.0523	2.4158	3.4892	3.4892
H9	2.7751	2.0822	1.0868	2.2068	2.6593	3.5303	3.5303	3.0523		3.1047	2.5706	2.5706
H10	4.1436	2.6511	2.1522	1.0923	5.1803	4.6367	4.6367	2.4158	3.1047		1.7707	1.7707
H11	4.5508	3.2161	2.1444	1.0949	5.0497	5.0138	5.3134	3.4892	2.5706	1.7707		1.7559
H12	4.5508	3.2161	2.1444	1.0949	5.0497	5.3134	5.0138	3.4892	2.5706	1.7707	1.7559

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	127.760	C1	C2	H8	112.773
C2	C1	Cl5	114.836	C2	C1	H6	110.774
C2	C1	H7	110.774	C2	C3	C4	124.459
C2	C3	H9	118.786	C3	C2	H8	119.467
C3	C4	H10	111.797	C3	C4	H11	111.002
C3	C4	H12	111.002	C4	C3	H9	116.755
Cl5	C1	H6	106.289	Cl5	C1	H7	106.289
H6	C1	H7	107.488	H10	C4	H11	108.112
H10	C4	H12	108.112	H11	C4	H12	106.611

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.454
2	C	-0.135
3	C	-0.101
4	C	-0.537
5	Cl	-0.070
6	H	0.219
7	H	0.219
8	H	0.157
9	H	0.178
10	H	0.169
11	H	0.178
12	H	0.178

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

	x	y	z	Total
	0.335	1.993	0.000	2.021
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.025	-2.590	0.000
y	-2.590	-38.076	0.000
z	0.000	0.000	-38.884

Traceless
	x	y	z
x	3.455	-2.590	0.000
y	-2.590	-1.122	0.000
z	0.000	0.000	-2.333

Polar
3z²-r²	-4.666
x²-y²	3.051
xy	-2.590
xz	0.000
yz	0.000

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

	x	y	z
x	9.711	0.416	0.000
y	0.416	8.285	0.000
z	0.000	0.000	4.848

<r²> (average value of r²) Å²

<r²>	208.567
(<r²>)^1/2	14.442

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-616.767238
Energy at 298.15K	-616.774277
HF Energy	-616.767238
Nuclear repulsion energy	201.530647

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3041	18.30
2	A	3186	3025	1.83
3	A	3177	3016	29.90
4	A	3161	3000	2.15
5	A	3127	2969	16.05
6	A	3125	2967	17.59
7	A	3067	2912	23.44
8	A	1780	1689	12.86
9	A	1520	1443	13.55
10	A	1508	1431	6.00
11	A	1507	1431	5.22
12	A	1440	1367	2.23
13	A	1357	1288	8.07
14	A	1345	1277	0.94
15	A	1300	1234	43.91
16	A	1221	1159	2.80
17	A	1141	1083	0.63
18	A	1121	1064	2.49
19	A	1077	1023	0.41
20	A	1013	962	31.41
21	A	963	914	11.83
22	A	903	857	2.73
23	A	807	766	15.10
24	A	702	667	62.04
25	A	492	467	1.71
26	A	355	337	4.25
27	A	276	262	2.15
28	A	215	204	1.09
29	A	159	151	2.59
30	A	90	85	0.34

Unscaled Zero Point Vibrational Energy (zpe) 22169.0 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 21045.0 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 B1B95/6-31G*

A	B	C
0.49682	0.04907	0.04734

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	0.819	0.115
C2	0.518	0.167	0.451
C3	1.598	0.237	-0.325
C4	2.919	-0.380	-0.011
Cl5	-2.098	-0.394	-0.105
H6	-1.119	1.479	0.911
H7	-0.709	1.385	-0.814
H8	0.553	-0.382	1.389
H9	1.531	0.783	-1.265
H10	2.899	-0.910	0.943
H11	3.213	-1.090	-0.791
H12	3.708	0.378	0.035

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4839	2.4798	3.8830	1.8107	1.0904	1.0894	2.1954	2.6844	4.1410	4.5106	4.5019
C2	1.4839		1.3317	2.5057	2.7322	2.1478	2.1418	1.0873	2.0854	2.6589	3.2226	3.2237
C3	2.4798	1.3317		1.4913	3.7557	3.2330	2.6227	2.1006	1.0894	2.1480	2.1415	2.1449
C4	3.8830	2.5057	1.4913		5.0179	4.5401	4.1134	2.7497	2.2030	1.0917	1.0949	1.0949
Cl5	1.8107	2.7322	3.7557	5.0179		2.3450	2.3656	3.0422	3.9869	5.1311	5.3999	5.8583
H6	1.0904	2.1478	3.2330	4.5401	2.3450		1.7752	2.5470	3.4981	4.6744	5.3162	5.0273
H7	1.0894	2.1418	2.6227	4.1134	2.3656	1.7752		3.0926	2.3620	4.6223	4.6375	4.6086
H8	2.1954	1.0873	2.1006	2.7497	3.0422	2.5470	3.0926		3.0588	2.4457	3.5113	3.5163
H9	2.6844	2.0854	1.0894	2.2030	3.9869	3.4981	2.3620	3.0588		3.1005	2.5624	2.5682
H10	4.1410	2.6589	2.1480	1.0917	5.1311	4.6744	4.6223	2.4457	3.1005		1.7711	1.7715
H11	4.5106	3.2226	2.1415	1.0949	5.3999	5.3162	4.6375	3.5113	2.5624	1.7711		1.7564
H12	4.5019	3.2237	2.1449	1.0949	5.8583	5.0273	4.6086	3.5163	2.5682	1.7715	1.7564

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	123.380	C1	C2	H8	116.413
C2	C1	Cl5	111.675	C2	C1	H6	112.191
C2	C1	H7	111.766	C2	C3	C4	125.057
C2	C3	H9	118.593	C3	C2	H8	120.205
C3	C4	H10	111.585	C3	C4	H11	110.864
C3	C4	H12	111.139	C4	C3	H9	116.350
Cl5	C1	H6	105.141	Cl5	C1	H7	106.655
H6	C1	H7	109.055	H10	C4	H11	108.189
H10	C4	H12	108.215	H11	C4	H12	106.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.460
2	C	-0.099
3	C	-0.108
4	C	-0.536
5	Cl	-0.086
6	H	0.219
7	H	0.214
8	H	0.165
9	H	0.154
10	H	0.177
11	H	0.183
12	H	0.179

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

	x	y	z	Total
	2.288	1.247	0.163	2.611
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.260	-1.986	-1.029
y	-1.986	-37.296	-0.834
z	-1.029	-0.834	-36.732

Traceless
	x	y	z
x	-2.246	-1.986	-1.029
y	-1.986	0.700	-0.834
z	-1.029	-0.834	1.545

Polar
3z²-r²	3.091
x²-y²	-1.964
xy	-1.986
xz	-1.029
yz	-0.834

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

	x	y	z
x	11.384	0.236	-0.828
y	0.236	6.027	-0.377
z	-0.828	-0.377	6.304

<r²> (average value of r²) Å²

<r²>	230.625
(<r²>)^1/2	15.186

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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