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 B3LYP/6-31G

	hartrees
Energy at 0K	-616.766793
Energy at 298.15K	-616.773811
HF Energy	-616.766793
Nuclear repulsion energy	202.130407

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3068	8.73
2	A'	3132	3013	17.37
3	A'	3118	3000	19.25
4	A'	3096	2979	18.09
5	A'	3031	2915	32.36
6	A'	1768	1701	1.50
7	A'	1538	1480	13.23
8	A'	1517	1460	2.05
9	A'	1467	1411	3.43
10	A'	1372	1320	0.81
11	A'	1359	1307	20.17
12	A'	1312	1262	20.03
13	A'	1145	1101	1.09
14	A'	1075	1034	10.89
15	A'	934	898	11.33
16	A'	674	648	18.75
17	A'	562	541	15.73
18	A'	335	322	1.94
19	A'	172	165	1.52
20	A"	3152	3033	8.47
21	A"	3084	2967	25.53
22	A"	1527	1469	9.14
23	A"	1201	1155	2.20
24	A"	1108	1066	0.04
25	A"	1010	971	42.96
26	A"	957	921	0.71
27	A"	757	728	0.87
28	A"	241	232	5.89
29	A"	202	195	1.47
30	A"	90	86	2.08

Unscaled Zero Point Vibrational Energy (zpe) 22062.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 21223.8 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 B3LYP/6-31G

A	B	C
0.33216	0.05855	0.05072

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.321	0.341	0.000
C2	0.000	1.045	0.000
C3	1.224	0.507	0.000
C4	2.503	1.298	0.000
Cl5	-1.198	-1.550	0.000
H6	-1.913	0.571	0.889
H7	-1.913	0.571	-0.889
H8	-0.109	2.132	0.000
H9	1.323	-0.577	0.000
H10	2.315	2.377	0.000
H11	3.114	1.061	0.881
H12	3.114	1.061	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4971	2.5511	3.9418	1.8949	1.0927	1.0927	2.1628	2.7995	4.1673	4.5792	4.5792
C2	1.4971		1.3374	2.5153	2.8580	2.1624	2.1624	1.0927	2.0931	2.6707	3.2366	3.2366
C3	2.5511	1.3374		1.5032	3.1777	3.2618	3.2618	2.1024	1.0880	2.1650	2.1574	2.1574
C4	3.9418	2.5153	1.5032		4.6695	4.5628	4.5628	2.7417	2.2147	1.0954	1.0984	1.0984
Cl5	1.8949	2.8580	3.1777	4.6695		2.4083	2.4083	3.8397	2.7027	5.2689	5.1172	5.1172
H6	1.0927	2.1624	3.2618	4.5628	2.4083		1.7785	2.5462	3.5473	4.6828	5.0514	5.3525
H7	1.0927	2.1624	3.2618	4.5628	2.4083	1.7785		2.5462	3.5473	4.6828	5.3525	5.0514
H8	2.1628	1.0927	2.1024	2.7417	3.8397	2.5462	2.5462		3.0644	2.4362	3.5094	3.5094
H9	2.7995	2.0931	1.0880	2.2147	2.7027	3.5473	3.5473	3.0644		3.1158	2.5813	2.5813
H10	4.1673	2.6707	2.1650	1.0954	5.2689	4.6828	4.6828	2.4362	3.1158		1.7746	1.7746
H11	4.5792	3.2366	2.1574	1.0984	5.1172	5.0514	5.3525	3.5094	2.5813	1.7746		1.7614
H12	4.5792	3.2366	2.1574	1.0984	5.1172	5.3525	5.0514	3.5094	2.5813	1.7746	1.7614

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	128.229	C1	C2	H8	112.311
C2	C1	Cl5	114.314	C2	C1	H6	112.285
C2	C1	H7	112.285	C2	C3	C4	124.517
C2	C3	H9	118.949	C3	C2	H8	119.460
C3	C4	H10	111.881	C3	C4	H11	111.086
C3	C4	H12	111.086	C4	C3	H9	116.534
Cl5	C1	H6	104.189	Cl5	C1	H7	104.189
H6	C1	H7	108.944	H10	C4	H11	107.981
H10	C4	H12	107.981	H11	C4	H12	106.606

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.463
2	C	-0.089
3	C	-0.056
4	C	-0.464
5	Cl	-0.061
6	H	0.201
7	H	0.201
8	H	0.132
9	H	0.153
10	H	0.141
11	H	0.152
12	H	0.152

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

	x	y	z	Total
	0.424	2.484	0.000	2.520
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.156	-3.038	0.000
y	-3.038	-39.427	0.000
z	0.000	0.000	-39.292

Traceless
	x	y	z
x	4.204	-3.038	0.000
y	-3.038	-2.204	0.000
z	0.000	0.000	-2.000

Polar
3z²-r²	-4.000
x²-y²	4.272
xy	-3.038
xz	0.000
yz	0.000

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

	x	y	z
x	9.413	0.379	0.000
y	0.379	8.587	0.000
z	0.000	0.000	4.466

<r²> (average value of r²) Å²

<r²>	215.294
(<r²>)^1/2	14.673

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-616.770797
Energy at 298.15K	-616.777799
HF Energy	-616.770797
Nuclear repulsion energy	197.689160

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3086	11.60
2	A	3177	3057	12.80
3	A	3150	3030	28.43
4	A	3131	3012	13.31
5	A	3124	3006	6.97
6	A	3085	2967	21.35
7	A	3031	2916	26.08
8	A	1741	1674	26.89
9	A	1534	1476	16.73
10	A	1526	1468	3.73
11	A	1525	1467	11.17
12	A	1464	1408	4.09
13	A	1380	1327	1.45
14	A	1368	1316	0.14
15	A	1284	1235	48.26
16	A	1222	1175	7.77
17	A	1131	1088	1.14
18	A	1120	1077	8.61
19	A	1104	1062	0.83
20	A	1022	983	37.53
21	A	976	939	12.90
22	A	898	864	4.66
23	A	831	800	7.21
24	A	592	569	95.71
25	A	506	486	3.03
26	A	334	322	12.67
27	A	285	274	2.08
28	A	208	200	1.76
29	A	155	149	2.83
30	A	91	87	0.51

Unscaled Zero Point Vibrational Energy (zpe) 22100.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 21260.3 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 B3LYP/6-31G

A	B	C
0.44272	0.04801	0.04600

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.735	0.903	0.020
C2	0.550	0.304	0.448
C3	1.608	0.163	-0.368
C4	2.934	-0.415	0.031
Cl5	-2.134	-0.437	-0.058
H6	-1.146	1.624	0.725
H7	-0.710	1.315	-0.987
H8	0.611	-0.029	1.482
H9	1.518	0.489	-1.406
H10	2.941	-0.724	1.081
H11	3.180	-1.291	-0.584
H12	3.745	0.311	-0.117

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4804	2.4871	3.8983	1.9382	1.0892	1.0892	2.1947	2.6986	4.1572	4.5284	4.5212
C2	1.4804		1.3434	2.5247	2.8297	2.1665	2.1607	1.0885	2.0997	2.6785	3.2448	3.2448
C3	2.4871	1.3434		1.5009	3.8019	3.3032	2.6611	2.1105	1.0915	2.1600	2.1528	2.1574
C4	3.8983	2.5247	1.5009		5.0685	4.6132	4.1602	2.7658	2.2107	1.0947	1.0984	1.0985
Cl5	1.9382	2.8297	3.8019	5.0685		2.4160	2.4418	3.1735	4.0017	5.2086	5.4079	5.9266
H6	1.0892	2.1665	3.3032	4.6132	2.4160		1.7940	2.5281	3.5954	4.7263	5.3783	5.1336
H7	1.0892	2.1607	2.6611	4.1602	2.4418	1.7940		3.1065	2.4129	4.6652	4.7000	4.6491
H8	2.1947	1.0885	2.1105	2.7658	3.1735	2.5281	3.1065		3.0714	2.4639	3.5301	3.5348
H9	2.6986	2.0997	1.0915	2.2107	4.0017	3.5954	2.4129	3.0714		3.1117	2.5708	2.5794
H10	4.1572	2.6785	2.1600	1.0947	5.2086	4.7263	4.6652	2.4639	3.1117		1.7752	1.7758
H11	4.5284	3.2448	2.1528	1.0984	5.4079	5.3783	4.7000	3.5301	2.5708	1.7752		1.7616
H12	4.5212	3.2448	2.1574	1.0985	5.9266	5.1336	4.6491	3.5348	2.5794	1.7758	1.7616

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	123.394	C1	C2	H8	116.548
C2	C1	Cl5	111.027	C2	C1	H6	114.072
C2	C1	H7	113.592	C2	C3	C4	125.063
C2	C3	H9	118.797	C3	C2	H8	120.059
C3	C4	H10	111.690	C3	C4	H11	110.885
C3	C4	H12	111.247	C4	C3	H9	116.139
Cl5	C1	H6	102.227	Cl5	C1	H7	103.972
H6	C1	H7	110.882	H10	C4	H11	108.074
H10	C4	H12	108.128	H11	C4	H12	106.613

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.445
2	C	-0.045
3	C	-0.064
4	C	-0.463
5	Cl	-0.109
6	H	0.200
7	H	0.193
8	H	0.139
9	H	0.129
10	H	0.151
11	H	0.160
12	H	0.154

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

	x	y	z	Total
	2.986	1.597	-0.007	3.387
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.618	-3.020	-0.838
y	-3.020	-37.935	-0.521
z	-0.838	-0.521	-36.798

Traceless
	x	y	z
x	-3.252	-3.020	-0.838
y	-3.020	0.773	-0.521
z	-0.838	-0.521	2.479

Polar
3z²-r²	4.958
x²-y²	-2.683
xy	-3.020
xz	-0.838
yz	-0.521

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

	x	y	z
x	12.067	0.367	-0.901
y	0.367	5.820	-0.157
z	-0.901	-0.157	6.213

<r²> (average value of r²) Å²

<r²>	236.964
(<r²>)^1/2	15.394

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

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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