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 TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-616.849220
Energy at 298.15K	-616.856271
HF Energy	-616.849220
Nuclear repulsion energy	205.190810

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3053	9.77
2	A'	3121	3012	17.65
3	A'	3107	2998	19.11
4	A'	3059	2952	20.26
5	A'	3020	2915	32.49
6	A'	1748	1687	0.84
7	A'	1504	1451	9.02
8	A'	1481	1429	1.01
9	A'	1418	1368	1.79
10	A'	1334	1287	0.32
11	A'	1321	1275	36.74
12	A'	1288	1243	10.40
13	A'	1119	1080	0.13
14	A'	1041	1004	11.66
15	A'	906	874	10.73
16	A'	708	683	21.12
17	A'	578	558	5.49
18	A'	326	315	1.36
19	A'	165	160	0.81
20	A"	3104	2995	7.01
21	A"	3073	2965	22.08
22	A"	1492	1440	4.48
23	A"	1186	1145	2.27
24	A"	1068	1031	0.78
25	A"	1004	969	24.70
26	A"	946	913	0.07
27	A"	726	701	0.32
28	A"	242	234	3.36
29	A"	211	204	2.18
30	A"	118	114	1.18

Unscaled Zero Point Vibrational Energy (zpe) 21789.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 21026.7 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 TPSSh/6-31G(2df,p)

A	B	C
0.34779	0.06018	0.05230

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.320	0.304	0.000
C2	0.000	1.017	0.000
C3	1.216	0.476	0.000
C4	2.498	1.260	0.000
Cl5	-1.193	-1.491	0.000
H6	-1.907	0.565	0.885
H7	-1.907	0.565	-0.885
H8	-0.114	2.103	0.000
H9	1.313	-0.608	0.000
H10	2.312	2.338	0.000
H11	3.105	1.015	0.880
H12	3.105	1.015	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5003	2.5424	3.9365	1.7993	1.0934	1.0934	2.1654	2.7871	4.1628	4.5677	4.5677
C2	1.5003		1.3314	2.5103	2.7768	2.1500	2.1500	1.0916	2.0896	2.6628	3.2275	3.2275
C3	2.5424	1.3314		1.5029	3.1098	3.2473	3.2473	2.1016	1.0884	2.1606	2.1524	2.1524
C4	3.9365	2.5103	1.5029		4.6034	4.5465	4.5465	2.7450	2.2126	1.0940	1.0967	1.0967
Cl5	1.7993	2.7768	3.1098	4.6034		2.3495	2.3495	3.7516	2.6569	5.1906	5.0523	5.0523
H6	1.0934	2.1500	3.2473	4.5465	2.3495		1.7703	2.5218	3.5396	4.6607	5.0318	5.3325
H7	1.0934	2.1500	3.2473	4.5465	2.3495	1.7703		2.5218	3.5396	4.6607	5.3325	5.0318
H8	2.1654	1.0916	2.1016	2.7450	3.7516	2.5218	2.5218		3.0637	2.4374	3.5100	3.5100
H9	2.7871	2.0896	1.0884	2.2126	2.6569	3.5396	3.5396	3.0637		3.1110	2.5732	2.5732
H10	4.1628	2.6628	2.1606	1.0940	5.1906	4.6607	4.6607	2.4374	3.1110		1.7759	1.7759
H11	4.5677	3.2275	2.1524	1.0967	5.0523	5.0318	5.3325	3.5100	2.5732	1.7759		1.7606
H12	4.5677	3.2275	2.1524	1.0967	5.0523	5.3325	5.0318	3.5100	2.5732	1.7759	1.7606

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	127.649	C1	C2	H8	112.367
C2	C1	Cl5	114.306	C2	C1	H6	111.004
C2	C1	H7	111.004	C2	C3	C4	124.556
C2	C3	H9	119.092	C3	C2	H8	119.984
C3	C4	H10	111.642	C3	C4	H11	110.814
C3	C4	H12	110.814	C4	C3	H9	116.352
Cl5	C1	H6	106.034	Cl5	C1	H7	106.034
H6	C1	H7	108.099	H10	C4	H11	108.316
H10	C4	H12	108.316	H11	C4	H12	106.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-616.851602
Energy at 298.15K	-616.858594
HF Energy	-616.851602
Nuclear repulsion energy	200.709268

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3050	19.64
2	A	3144	3034	1.63
3	A	3132	3023	29.05
4	A	3110	3001	6.05
5	A	3084	2976	16.00
6	A	3071	2964	19.54
7	A	3019	2913	28.09
8	A	1728	1668	13.60
9	A	1501	1449	11.27
10	A	1491	1439	5.23
11	A	1489	1437	1.73
12	A	1415	1365	1.66
13	A	1340	1294	2.68
14	A	1334	1287	0.64
15	A	1264	1220	47.99
16	A	1198	1156	3.12
17	A	1113	1074	0.69
18	A	1092	1054	2.49
19	A	1066	1029	1.73
20	A	1014	978	23.46
21	A	946	913	9.40
22	A	884	853	3.77
23	A	796	769	11.42
24	A	669	645	70.54
25	A	482	465	1.52
26	A	346	334	5.59
27	A	268	259	1.79
28	A	216	208	0.97
29	A	155	150	2.81
30	A	90	87	0.38

Unscaled Zero Point Vibrational Energy (zpe) 21808.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 21044.8 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 TPSSh/6-31G(2df,p)

A	B	C
0.48135	0.04894	0.04714

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	0.842	0.091
C2	0.521	0.202	0.455
C3	1.596	0.221	-0.336
C4	2.925	-0.387	-0.001
Cl5	-2.098	-0.408	-0.094
H6	-1.144	1.516	0.864
H7	-0.721	1.366	-0.863
H8	0.558	-0.292	1.423
H9	1.524	0.714	-1.306
H10	2.912	-0.863	0.984
H11	3.206	-1.143	-0.745
H12	3.718	0.371	-0.008

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4878	2.4859	3.8970	1.8311	1.0911	1.0900	2.1982	2.6913	4.1565	4.5234	4.5158
C2	1.4878		1.3354	2.5166	2.7447	2.1596	2.1526	1.0883	2.0905	2.6705	3.2339	3.2345
C3	2.4859	1.3354		1.4987	3.7556	3.2600	2.6383	2.1066	1.0906	2.1556	2.1482	2.1517
C4	3.8970	2.5166	1.4987		5.0238	4.5741	4.1363	2.7636	2.2085	1.0935	1.0972	1.0972
Cl5	1.8311	2.7447	3.7556	5.0238		2.3514	2.3739	3.0614	3.9814	5.1449	5.3941	5.8684
H6	1.0911	2.1596	3.2600	4.5741	2.3514		1.7845	2.5455	3.5316	4.7034	5.3457	5.0701
H7	1.0900	2.1526	2.6383	4.1363	2.3739	1.7845		3.1009	2.3797	4.6451	4.6611	4.6285
H8	2.1982	1.0883	2.1066	2.7636	3.0614	2.5455	3.1009		3.0655	2.4615	3.5266	3.5315
H9	2.6913	2.0905	1.0906	2.2085	3.9814	3.5316	2.3797	3.0655		3.1073	2.5666	2.5716
H10	4.1565	2.6705	2.1556	1.0935	5.1449	4.7034	4.6451	2.4615	3.1073		1.7762	1.7763
H11	4.5234	3.2339	2.1482	1.0972	5.3941	5.3457	4.6611	3.5266	2.5666	1.7762		1.7594
H12	4.5158	3.2345	2.1517	1.0972	5.8684	5.0701	4.6285	3.5315	2.5716	1.7763	1.7594

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	123.323	C1	C2	H8	116.284
C2	C1	Cl5	111.163	C2	C1	H6	112.832
C2	C1	H7	112.325	C2	C3	C4	125.145
C2	C3	H9	118.674	C3	C2	H8	120.392
C3	C4	H10	111.572	C3	C4	H11	110.749
C3	C4	H12	111.024	C4	C3	H9	116.181
Cl5	C1	H6	104.286	Cl5	C1	H7	105.914
H6	C1	H7	109.807	H10	C4	H11	108.352
H10	C4	H12	108.364	H11	C4	H12	106.602

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.276
2	C	-0.053
3	C	-0.047
4	C	-0.480
5	Cl	-0.186
6	H	0.176
7	H	0.171
8	H	0.126
9	H	0.117
10	H	0.147
11	H	0.154
12	H	0.150

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

	x	y	z	Total
	2.312	1.246	0.128	2.630
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	12.368	0.092	-0.756
y	0.092	6.665	-0.289
z	-0.756	-0.289	6.966

<r²> (average value of r²) Å²

<r²>	231.604
(<r²>)^1/2	15.219

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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