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 B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-616.860234
Energy at 298.15K	-616.867300
HF Energy	-616.860234
Nuclear repulsion energy	204.207577

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3074	6.58
2	A'	3120	3028	14.85
3	A'	3103	3012	18.01
4	A'	3060	2969	18.31
5	A'	3017	2928	31.10
6	A'	1747	1696	0.85
7	A'	1466	1423	12.87
8	A'	1452	1409	2.37
9	A'	1394	1353	2.85
10	A'	1328	1289	0.22
11	A'	1314	1275	23.09
12	A'	1283	1245	15.96
13	A'	1119	1085	0.40
14	A'	1046	1015	12.48
15	A'	908	881	10.34
16	A'	700	679	20.57
17	A'	578	561	6.85
18	A'	336	326	1.41
19	A'	170	165	0.82
20	A"	3107	3015	3.19
21	A"	3069	2978	17.39
22	A"	1450	1407	6.61
23	A"	1179	1144	2.69
24	A"	1059	1028	1.42
25	A"	978	949	35.65
26	A"	942	914	0.16
27	A"	732	710	0.54
28	A"	242	235	4.31
29	A"	208	202	2.15
30	A"	113	110	0.96

Unscaled Zero Point Vibrational Energy (zpe) 21694.1 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 21052.0 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.34654	0.05941	0.05170

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.317	0.304	0.000
C2	0.000	1.021	0.000
C3	1.226	0.490	0.000
C4	2.499	1.284	0.000
Cl5	-1.199	-1.511	0.000
H6	-1.907	0.563	0.889
H7	-1.907	0.563	-0.889
H8	-0.114	2.111	0.000
H9	1.325	-0.598	0.000
H10	2.306	2.365	0.000
H11	3.112	1.043	0.883
H12	3.112	1.043	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4994	2.5494	3.9403	1.8183	1.0976	1.0976	2.1710	2.7919	4.1683	4.5761	4.5761
C2	1.4994		1.3356	2.5133	2.8006	2.1530	2.1530	1.0967	2.0920	2.6693	3.2348	3.2348
C3	2.5494	1.3356		1.5009	3.1430	3.2568	3.2568	2.1035	1.0927	2.1640	2.1548	2.1548
C4	3.9403	2.5133	1.5009		4.6350	4.5524	4.5524	2.7418	2.2183	1.0985	1.1012	1.1012
Cl5	1.8183	2.8006	3.1430	4.6350		2.3642	2.3642	3.7807	2.6834	5.2251	5.0871	5.0871
H6	1.0976	2.1530	3.2568	4.5524	2.3642		1.7778	2.5301	3.5471	4.6675	5.0415	5.3438
H7	1.0976	2.1530	3.2568	4.5524	2.3642	1.7778		2.5301	3.5471	4.6675	5.3438	5.0415
H8	2.1710	1.0967	2.1035	2.7418	3.7807	2.5301	2.5301		3.0683	2.4337	3.5115	3.5115
H9	2.7919	2.0920	1.0927	2.2183	2.6834	3.5471	3.5471	3.0683		3.1214	2.5817	2.5817
H10	4.1683	2.6693	2.1640	1.0985	5.2251	4.6675	4.6675	2.4337	3.1214		1.7826	1.7826
H11	4.5761	3.2348	2.1548	1.1012	5.0871	5.0415	5.3438	3.5115	2.5817	1.7826		1.7659
H12	4.5761	3.2348	2.1548	1.1012	5.0871	5.3438	5.0415	3.5115	2.5817	1.7826	1.7659

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	128.033	C1	C2	H8	112.567
C2	C1	Cl5	114.818	C2	C1	H6	111.052
C2	C1	H7	111.052	C2	C3	C4	124.661
C2	C3	H9	118.633	C3	C2	H8	119.400
C3	C4	H10	111.782	C3	C4	H11	110.871
C3	C4	H12	110.871	C4	C3	H9	116.706
Cl5	C1	H6	105.675	Cl5	C1	H7	105.675
H6	C1	H7	108.163	H10	C4	H11	108.263
H10	C4	H12	108.263	H11	C4	H12	106.598

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.112
2	C	1.097
3	C	0.733
4	C	0.434
5	Cl	-0.041
6	H	-0.052
7	H	-0.052
8	H	-0.829
9	H	-0.763
10	H	-0.357
11	H	-0.141
12	H	-0.141

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

	x	y	z	Total
	0.359	2.016	0.000	2.047
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.341	-2.699	0.000
y	-2.699	-39.305	0.000
z	0.000	0.000	-39.995

Traceless
	x	y	z
x	3.309	-2.699	0.000
y	-2.699	-1.137	0.000
z	0.000	0.000	-2.172

Polar
3z²-r²	-4.345
x²-y²	2.964
xy	-2.699
xz	0.000
yz	0.000

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

	x	y	z
x	12.073	0.789	0.000
y	0.789	10.324	0.000
z	0.000	0.000	7.483

<r²> (average value of r²) Å²

<r²>	212.403
(<r²>)^1/2	14.574

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-616.862955
Energy at 298.15K	-616.869984
HF Energy	-616.862955
Nuclear repulsion energy	199.875066

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3069	14.54
2	A	3148	3055	2.64
3	A	3134	3041	21.17
4	A	3108	3016	7.61
5	A	3086	2995	13.26
6	A	3070	2979	15.37
7	A	3018	2929	25.86
8	A	1730	1679	16.72
9	A	1464	1421	15.91
10	A	1456	1413	2.94
11	A	1449	1406	7.46
12	A	1393	1352	2.35
13	A	1336	1296	1.85
14	A	1326	1287	0.42
15	A	1249	1212	42.10
16	A	1191	1155	3.78
17	A	1109	1076	0.83
18	A	1098	1065	2.21
19	A	1057	1025	1.72
20	A	987	958	37.64
21	A	945	917	10.59
22	A	886	860	3.26
23	A	798	774	9.82
24	A	654	635	73.38
25	A	495	480	1.36
26	A	349	338	5.88
27	A	281	272	2.16
28	A	214	207	1.21
29	A	159	154	2.65
30	A	91	88	0.38

Unscaled Zero Point Vibrational Energy (zpe) 21721.2 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 21078.3 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.47887	0.04850	0.04671

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.767	0.845	0.095
C2	0.525	0.199	0.453
C3	1.607	0.223	-0.336
C4	2.933	-0.391	-0.002
Cl5	-2.112	-0.407	-0.096
H6	-1.135	1.516	0.879
H7	-0.715	1.376	-0.860
H8	0.563	-0.308	1.421
H9	1.536	0.727	-1.306
H10	2.915	-0.879	0.982
H11	3.216	-1.142	-0.756
H12	3.730	0.369	0.002

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4880	2.4916	3.9023	1.8471	1.0953	1.0943	2.2041	2.6983	4.1614	4.5320	4.5235
C2	1.4880		1.3394	2.5209	2.7606	2.1607	2.1560	1.0937	2.0967	2.6751	3.2411	3.2415
C3	2.4916	1.3394		1.4992	3.7794	3.2653	2.6452	2.1117	1.0957	2.1593	2.1517	2.1550
C4	3.9023	2.5209	1.4992		5.0458	4.5780	4.1438	2.7655	2.2146	1.0980	1.1013	1.1012
Cl5	1.8471	2.7606	3.7794	5.0458		2.3667	2.3903	3.0768	4.0071	5.1630	5.4191	5.8943
H6	1.0953	2.1607	3.2653	4.5780	2.3667		1.7946	2.5502	3.5395	4.7060	5.3541	5.0747
H7	1.0943	2.1560	2.6452	4.1438	2.3903	1.7946		3.1108	2.3849	4.6540	4.6700	4.6393
H8	2.2041	1.0937	2.1117	2.7655	3.0768	2.5502	3.1108		3.0752	2.4599	3.5320	3.5360
H9	2.6983	2.0967	1.0957	2.2146	4.0071	3.5395	2.3849	3.0752		3.1172	2.5728	2.5800
H10	4.1614	2.6751	2.1593	1.0980	5.1630	4.7060	4.6540	2.4599	3.1172		1.7833	1.7833
H11	4.5320	3.2411	2.1517	1.1013	5.4191	5.3541	4.6700	3.5320	2.5728	1.7833		1.7664
H12	4.5235	3.2415	2.1550	1.1012	5.8943	5.0747	4.6393	3.5360	2.5800	1.7833	1.7664

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	123.495	C1	C2	H8	116.410
C2	C1	Cl5	111.276	C2	C1	H6	112.638
C2	C1	H7	112.317	C2	C3	C4	125.170
C2	C3	H9	118.522	C3	C2	H8	120.093
C3	C4	H10	111.552	C3	C4	H11	110.742
C3	C4	H12	111.009	C4	C3	H9	116.308
Cl5	C1	H6	104.158	Cl5	C1	H7	105.851
H6	C1	H7	110.088	H10	C4	H11	108.362
H10	C4	H12	108.362	H11	C4	H12	106.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.305
2	C	1.220
3	C	0.822
4	C	0.500
5	Cl	-0.125
6	H	-0.214
7	H	-0.328
8	H	-0.743
9	H	-0.806
10	H	-0.342
11	H	-0.144
12	H	-0.144

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

	x	y	z	Total
	2.362	1.215	0.111	2.658
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.637	-2.093	-1.010
y	-2.093	-38.534	-0.763
z	-1.010	-0.763	-37.790

Traceless
	x	y	z
x	-2.475	-2.093	-1.010
y	-2.093	0.680	-0.763
z	-1.010	-0.763	1.795

Polar
3z²-r²	3.590
x²-y²	-2.104
xy	-2.093
xz	-1.010
yz	-0.763

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

	x	y	z
x	14.242	0.160	-0.674
y	0.160	8.487	-0.135
z	-0.674	-0.135	8.481

<r²> (average value of r²) Å²

<r²>	234.170
(<r²>)^1/2	15.303

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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