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 B2PLYP/TZVP

	hartrees
Energy at 0K	-616.555472
Energy at 298.15K	-616.562568
HF Energy	-616.316537
Nuclear repulsion energy	205.283246

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 B2PLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3047	6.57
2	A'	3145	3002	15.87
3	A'	3132	2989	17.05
4	A'	3095	2954	18.52
5	A'	3050	2911	28.29
6	A'	1748	1668	0.77
7	A'	1513	1444	13.09
8	A'	1494	1426	2.60
9	A'	1436	1371	3.27
10	A'	1354	1292	18.44
11	A'	1343	1282	19.03
12	A'	1314	1254	4.92
13	A'	1133	1081	0.12
14	A'	1057	1009	10.23
15	A'	923	881	9.58
16	A'	716	684	20.05
17	A'	588	561	5.68
18	A'	339	324	1.20
19	A'	174	166	0.80
20	A"	3143	3000	5.27
21	A"	3104	2963	18.70
22	A"	1494	1426	7.68
23	A"	1203	1149	3.69
24	A"	1079	1030	0.94
25	A"	990	945	40.61
26	A"	961	917	0.13
27	A"	726	693	0.35
28	A"	240	229	4.97
29	A"	204	194	1.78
30	A"	112	106	1.29

Unscaled Zero Point Vibrational Energy (zpe) 22000.6 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 20997.4 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 B2PLYP/TZVP

A	B	C
0.34928	0.06009	0.05226

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.313	0.303	0.000
C2	0.000	1.018	0.000
C3	1.217	0.484	0.000
C4	2.487	1.277	0.000
Cl5	-1.190	-1.503	0.000
H6	-1.895	0.564	0.882
H7	-1.895	0.564	-0.882
H8	-0.109	2.100	0.000
H9	1.314	-0.595	0.000
H10	2.292	2.349	0.000
H11	3.093	1.040	0.877
H12	3.093	1.040	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4950	2.5363	3.9224	1.8100	1.0884	1.0884	2.1632	2.7760	4.1446	4.5521	4.5521
C2	1.4950		1.3290	2.5002	2.7881	2.1387	2.1387	1.0878	2.0807	2.6500	3.2149	3.2149
C3	2.5363	1.3290		1.4968	3.1217	3.2354	3.2354	2.0908	1.0839	2.1522	2.1440	2.1440
C4	3.9224	2.5002	1.4968		4.6097	4.5259	4.5259	2.7238	2.2092	1.0900	1.0922	1.0922
Cl5	1.8100	2.7881	3.1217	4.6097		2.3551	2.3551	3.7621	2.6637	5.1926	5.0579	5.0579
H6	1.0884	2.1387	3.2354	4.5259	2.3551		1.7638	2.5151	3.5238	4.6356	5.0102	5.3101
H7	1.0884	2.1387	3.2354	4.5259	2.3551	1.7638		2.5151	3.5238	4.6356	5.3101	5.0102
H8	2.1632	1.0878	2.0908	2.7238	3.7621	2.5151	2.5151		3.0484	2.4138	3.4854	3.4854
H9	2.7760	2.0807	1.0839	2.2092	2.6637	3.5238	3.5238	3.0484		3.1025	2.5707	2.5707
H10	4.1446	2.6500	2.1522	1.0900	5.1926	4.6356	4.6356	2.4138	3.1025		1.7679	1.7679
H11	4.5521	3.2149	2.1440	1.0922	5.0579	5.0102	5.3101	3.4854	2.5707	1.7679		1.7545
H12	4.5521	3.2149	2.1440	1.0922	5.0579	5.3101	5.0102	3.4854	2.5707	1.7679	1.7545

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	127.731	C1	C2	H8	112.809
C2	C1	Cl5	114.708	C2	C1	H6	110.778
C2	C1	H7	110.778	C2	C3	C4	124.344
C2	C3	H9	118.809	C3	C2	H8	119.460
C3	C4	H10	111.647	C3	C4	H11	110.846
C3	C4	H12	110.846	C4	C3	H9	116.847
Cl5	C1	H6	105.994	Cl5	C1	H7	105.994
H6	C1	H7	108.241	H10	C4	H11	108.226
H10	C4	H12	108.226	H11	C4	H12	106.875

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.150
2	C	-0.213
3	C	-0.029
4	C	-0.364
5	Cl	-0.142
6	H	0.143
7	H	0.143
8	H	0.124
9	H	0.133
10	H	0.115
11	H	0.120
12	H	0.120

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

	x	y	z	Total
	0.287	1.954	0.000	1.975
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.291	-2.671	0.000
y	-2.671	-39.090	0.000
z	0.000	0.000	-39.938

Traceless
	x	y	z
x	3.223	-2.671	0.000
y	-2.671	-0.976	0.000
z	0.000	0.000	-2.248

Polar
3z²-r²	-4.495
x²-y²	2.799
xy	-2.671
xz	0.000
yz	0.000

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

	x	y	z
x	10.590	0.360	0.000
y	0.360	9.102	0.000
z	0.000	0.000	6.072

<r²> (average value of r²) Å²

<r²>	210.274
(<r²>)^1/2	14.501

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-616.558085
Energy at 298.15K	-616.565154
HF Energy	-616.319143
Nuclear repulsion energy	201.044698

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 B2PLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3041	16.44
2	A	3171	3026	4.10
3	A	3156	3012	22.53
4	A	3135	2992	6.21
5	A	3116	2974	15.99
6	A	3105	2964	16.86
7	A	3051	2912	24.22
8	A	1733	1654	11.37
9	A	1511	1442	14.89
10	A	1499	1430	3.27
11	A	1494	1426	8.96
12	A	1434	1369	2.46
13	A	1361	1299	6.86
14	A	1347	1285	1.16
15	A	1304	1245	41.20
16	A	1219	1163	3.24
17	A	1136	1084	0.71
18	A	1103	1053	2.60
19	A	1078	1029	1.43
20	A	996	951	41.12
21	A	965	921	9.63
22	A	895	854	3.36
23	A	800	763	12.38
24	A	684	653	59.30
25	A	499	477	1.65
26	A	354	338	4.06
27	A	281	268	1.98
28	A	209	200	1.19
29	A	159	152	2.35
30	A	90	86	0.40

Unscaled Zero Point Vibrational Energy (zpe) 22035.6 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 21030.8 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 B2PLYP/TZVP

A	B	C
0.48237	0.04910	0.04728

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.768	0.841	0.090
C2	0.522	0.204	0.452
C3	1.595	0.222	-0.338
C4	2.918	-0.390	-0.000
Cl5	-2.097	-0.407	-0.093
H6	-1.125	1.517	0.862
H7	-0.709	1.366	-0.859
H8	0.563	-0.290	1.418
H9	1.521	0.711	-1.305
H10	2.899	-0.862	0.981
H11	3.194	-1.146	-0.739
H12	3.709	0.363	-0.004

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4840	2.4805	3.8870	1.8321	1.0864	1.0859	2.1938	2.6844	4.1400	4.5090	4.5039
C2	1.4840		1.3325	2.5089	2.7448	2.1463	2.1409	1.0851	2.0842	2.6575	3.2214	3.2231
C3	2.4805	1.3325		1.4953	3.7538	3.2433	2.6248	2.0994	1.0870	2.1476	2.1414	2.1446
C4	3.8870	2.5089	1.4953		5.0158	4.5525	4.1195	2.7503	2.2057	1.0895	1.0922	1.0922
Cl5	1.8321	2.7448	3.7538	5.0158		2.3576	2.3781	3.0617	3.9767	5.1303	5.3814	5.8579
H6	1.0864	2.1463	3.2433	4.5525	2.3576		1.7766	2.5347	3.5142	4.6762	5.3205	5.0453
H7	1.0859	2.1409	2.6248	4.1195	2.3781	1.7766		3.0886	2.3667	4.6218	4.6423	4.6104
H8	2.1938	1.0851	2.0994	2.7503	3.0617	2.5347	3.0886		3.0551	2.4437	3.5077	3.5133
H9	2.6844	2.0842	1.0870	2.2057	3.9767	3.5142	2.3667	3.0551		3.0985	2.5624	2.5694
H10	4.1400	2.6575	2.1476	1.0895	5.1303	4.6762	4.6218	2.4437	3.0985		1.7683	1.7686
H11	4.5090	3.2214	2.1414	1.0922	5.3814	5.3205	4.6423	3.5077	2.5624	1.7683		1.7551
H12	4.5039	3.2231	2.1446	1.0922	5.8579	5.0453	4.6104	3.5133	2.5694	1.7686	1.7551

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	123.369	C1	C2	H8	116.424
C2	C1	Cl5	111.295	C2	C1	H6	112.309
C2	C1	H7	111.900	C2	C3	C4	124.957
C2	C3	H9	118.603	C3	C2	H8	120.206
C3	C4	H10	111.404	C3	C4	H11	110.740
C3	C4	H12	110.994	C4	C3	H9	116.440
Cl5	C1	H6	104.864	Cl5	C1	H7	106.338
H6	C1	H7	109.741	H10	C4	H11	108.295
H10	C4	H12	108.320	H11	C4	H12	106.928

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.208
2	C	-0.106
3	C	-0.084
4	C	-0.360
5	Cl	-0.152
6	H	0.148
7	H	0.146
8	H	0.130
9	H	0.121
10	H	0.121
11	H	0.123
12	H	0.120

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

	x	y	z	Total
	2.201	1.210	0.098	2.513
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.520	-2.022	-0.977
y	-2.022	-38.430	-0.793
z	-0.977	-0.793	-37.617

Traceless
	x	y	z
x	-2.497	-2.022	-0.977
y	-2.022	0.639	-0.793
z	-0.977	-0.793	1.858

Polar
3z²-r²	3.716
x²-y²	-2.090
xy	-2.022
xz	-0.977
yz	-0.793

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

	x	y	z
x	12.290	0.336	-0.818
y	0.336	7.149	-0.120
z	-0.818	-0.120	7.220

<r²> (average value of r²) Å²

<r²>	231.601
(<r²>)^1/2	15.218

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

using model chemistry: B2PLYP/TZVP

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: B2PLYP/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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