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/CEP-121G

	hartrees
Energy at 0K	-41.674114
Energy at 298.15K	-41.681103
HF Energy	-41.674114
Nuclear repulsion energy	87.764907

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3060	13.26
2	A'	3082	3004	35.49
3	A'	3075	2997	18.79
4	A'	3040	2963	27.70
5	A'	2978	2902	45.03
6	A'	1717	1674	1.54
7	A'	1517	1478	14.60
8	A'	1489	1451	1.80
9	A'	1439	1403	5.29
10	A'	1340	1306	2.08
11	A'	1330	1296	28.48
12	A'	1293	1260	13.27
13	A'	1122	1093	0.39
14	A'	1052	1026	11.04
15	A'	911	888	11.41
16	A'	667	650	20.81
17	A'	554	540	12.88
18	A'	327	318	1.72
19	A'	167	163	1.55
20	A"	3109	3030	15.41
21	A"	3044	2967	37.19
22	A"	1506	1467	10.56
23	A"	1178	1148	5.09
24	A"	1084	1057	0.51
25	A"	997	972	48.86
26	A"	945	921	1.56
27	A"	744	725	1.15
28	A"	235	229	6.99
29	A"	196	191	1.56
30	A"	92	90	1.86

Unscaled Zero Point Vibrational Energy (zpe) 21686.5 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 21133.5 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/CEP-121G

A	B	C
0.32774	0.05776	0.05003

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.337	0.341	0.000
C2	0.000	1.054	0.000
C3	1.235	0.504	0.000
C4	2.528	1.302	0.000
Cl5	-1.208	-1.554	0.000
H6	-1.926	0.574	0.893
H7	-1.926	0.574	-0.893
H8	-0.106	2.144	0.000
H9	1.328	-0.583	0.000
H10	2.339	2.383	0.000
H11	3.138	1.061	0.883
H12	3.138	1.061	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5151	2.5776	3.9826	1.8996	1.0948	1.0948	2.1833	2.8211	4.2047	4.6174	4.6174
C2	1.5151		1.3523	2.5400	2.8740	2.1763	2.1763	1.0956	2.1078	2.6900	3.2595	3.2595
C3	2.5776	1.3523		1.5191	3.1947	3.2858	3.2858	2.1189	1.0907	2.1791	2.1699	2.1699
C4	3.9826	2.5400	1.5191		4.7028	4.6004	4.6004	2.7650	2.2343	1.0973	1.1001	1.1001
Cl5	1.8996	2.8740	3.1947	4.7028		2.4172	2.4172	3.8590	2.7162	5.2991	5.1481	5.1481
H6	1.0948	2.1763	3.2858	4.6004	2.4172		1.7860	2.5641	3.5675	4.7175	5.0868	5.3880
H7	1.0948	2.1763	3.2858	4.6004	2.4172	1.7860		2.5641	3.5675	4.7175	5.3880	5.0868
H8	2.1833	1.0956	2.1189	2.7650	3.8590	2.5641	2.5641		3.0812	2.4561	3.5318	3.5318
H9	2.8211	2.1078	1.0907	2.2343	2.7162	3.5675	3.5675	3.0812		3.1332	2.5990	2.5990
H10	4.2047	2.6900	2.1791	1.0973	5.2991	4.7175	4.7175	2.4561	3.1332		1.7796	1.7796
H11	4.6174	3.2595	2.1699	1.1001	5.1481	5.0868	5.3880	3.5318	2.5990	1.7796		1.7667
H12	4.6174	3.2595	2.1699	1.1001	5.1481	5.3880	5.0868	3.5318	2.5990	1.7796	1.7667

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	127.955	C1	C2	H8	112.510
C2	C1	Cl5	114.163	C2	C1	H6	111.994
C2	C1	H7	111.994	C2	C3	C4	124.304
C2	C3	H9	118.882	C3	C2	H8	119.535
C3	C4	H10	111.771	C3	C4	H11	110.866
C3	C4	H12	110.866	C4	C3	H9	116.814
Cl5	C1	H6	104.419	Cl5	C1	H7	104.419
H6	C1	H7	109.308	H10	C4	H11	108.163
H10	C4	H12	108.163	H11	C4	H12	106.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.591
2	C	-0.025
3	C	0.052
4	C	-0.608
5	Cl	-0.032
6	H	0.203
7	H	0.203
8	H	0.152
9	H	0.165
10	H	0.159
11	H	0.161
12	H	0.161

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

	x	y	z	Total
	0.402	2.449	0.000	2.481
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.805	-3.100	0.000
y	-3.100	-39.009	0.000
z	0.000	0.000	-39.254

Traceless
	x	y	z
x	4.327	-3.100	0.000
y	-3.100	-1.980	0.000
z	0.000	0.000	-2.346

Polar
3z²-r²	-4.693
x²-y²	4.205
xy	-3.100
xz	0.000
yz	0.000

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

	x	y	z
x	10.434	0.283	0.000
y	0.283	9.382	0.000
z	0.000	0.000	5.293

<r²> (average value of r²) Å²

<r²>	153.216
(<r²>)^1/2	12.378

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-41.678280
Energy at 298.15K	-41.685254
HF Energy	-41.678280
Nuclear repulsion energy	86.656980

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3081	20.70
2	A	3128	3049	16.37
3	A	3102	3023	43.89
4	A	3080	3002	6.57
5	A	3072	2994	24.30
6	A	3045	2967	32.69
7	A	2979	2903	38.25
8	A	1692	1649	26.47
9	A	1513	1474	18.10
10	A	1504	1465	12.41
11	A	1495	1456	5.27
12	A	1438	1401	4.98
13	A	1346	1312	3.28
14	A	1335	1301	0.29
15	A	1275	1242	47.33
16	A	1198	1167	7.34
17	A	1114	1086	1.44
18	A	1098	1070	7.95
19	A	1081	1053	1.32
20	A	1006	980	47.34
21	A	957	932	11.93
22	A	881	859	4.69
23	A	815	794	7.46
24	A	599	584	92.19
25	A	492	479	2.48
26	A	330	322	10.50
27	A	277	270	1.93
28	A	203	198	1.91
29	A	152	148	2.75
30	A	89	87	0.55

Unscaled Zero Point Vibrational Energy (zpe) 21727.5 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 21173.5 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/CEP-121G

A	B	C
0.43914	0.04734	0.04539

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.750	0.904	0.021
C2	0.550	0.302	0.456
C3	1.618	0.168	-0.372
C4	2.960	-0.415	0.030
Cl5	-2.145	-0.439	-0.059
H6	-1.157	1.626	0.732
H7	-0.717	1.320	-0.987
H8	0.612	-0.038	1.491
H9	1.524	0.499	-1.411
H10	2.966	-0.724	1.082
H11	3.204	-1.292	-0.588
H12	3.769	0.315	-0.120

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4978	2.5115	3.9376	1.9382	1.0916	1.0915	2.2139	2.7183	4.1937	4.5639	4.5595
C2	1.4978		1.3581	2.5496	2.8427	2.1784	2.1740	1.0910	2.1149	2.6981	3.2665	3.2697
C3	2.5115	1.3581		1.5169	3.8252	3.3239	2.6760	2.1277	1.0943	2.1741	2.1657	2.1703
C4	3.9376	2.5496	1.5169		5.1062	4.6482	4.1911	2.7912	2.2300	1.0965	1.1002	1.1001
Cl5	1.9382	2.8427	3.8252	5.1062		2.4225	2.4480	3.1882	4.0214	5.2452	5.4427	5.9626
H6	1.0916	2.1784	3.3239	4.6482	2.4225		1.8007	2.5443	3.6126	4.7587	5.4105	5.1678
H7	1.0915	2.1740	2.6760	4.1911	2.4480	1.8007		3.1226	2.4243	4.6932	4.7281	4.6783
H8	2.2139	1.0910	2.1277	2.7912	3.1882	2.5443	3.1226		3.0890	2.4863	3.5516	3.5621
H9	2.7183	2.1149	1.0943	2.2300	4.0214	3.6126	2.4243	3.0890		3.1289	2.5894	2.5960
H10	4.1937	2.6981	2.1741	1.0965	5.2452	4.7587	4.6932	2.4863	3.1289		1.7798	1.7804
H11	4.5639	3.2665	2.1657	1.1002	5.4427	5.4105	4.7281	3.5516	2.5894	1.7798		1.7666
H12	4.5595	3.2697	2.1703	1.1001	5.9626	5.1678	4.6783	3.5621	2.5960	1.7804	1.7666

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	123.069	C1	C2	H8	116.688
C2	C1	Cl5	111.001	C2	C1	H6	113.633
C2	C1	H7	113.269	C2	C3	C4	124.864
C2	C3	H9	118.769	C3	C2	H8	120.243
C3	C4	H10	111.578	C3	C4	H11	110.685
C3	C4	H12	111.059	C4	C3	H9	116.367
Cl5	C1	H6	102.562	Cl5	C1	H7	104.297
H6	C1	H7	111.147	H10	C4	H11	108.233
H10	C4	H12	108.296	H11	C4	H12	106.816

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.605
2	C	0.060
3	C	0.006
4	C	-0.599
5	Cl	-0.074
6	H	0.204
7	H	0.206
8	H	0.158
9	H	0.146
10	H	0.168
11	H	0.167
12	H	0.162

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

	x	y	z	Total
	2.907	1.528	-0.024	3.285
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.278	-3.030	-0.894
y	-3.030	-37.815	-0.593
z	-0.894	-0.593	-36.441

Traceless
	x	y	z
x	-3.150	-3.030	-0.894
y	-3.030	0.544	-0.593
z	-0.894	-0.593	2.606

Polar
3z²-r²	5.211
x²-y²	-2.462
xy	-3.030
xz	-0.894
yz	-0.593

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

	x	y	z
x	13.013	0.408	-0.966
y	0.408	6.779	-0.088
z	-0.966	-0.088	6.945

<r²> (average value of r²) Å²

<r²>	164.250
(<r²>)^1/2	12.816

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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