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/3-21G*

	hartrees
Energy at 0K	-613.888167
Energy at 298.15K	-613.895232
HF Energy	-613.888167
Nuclear repulsion energy	204.350817

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3061	8.24
2	A'	3129	3022	10.92
3	A'	3110	3003	17.04
4	A'	3072	2967	15.41
5	A'	3031	2927	25.07
6	A'	1740	1681	0.91
7	A'	1559	1506	13.29
8	A'	1525	1473	3.58
9	A'	1464	1414	3.29
10	A'	1373	1326	0.56
11	A'	1359	1312	17.79
12	A'	1307	1262	9.15
13	A'	1127	1088	3.75
14	A'	1033	998	9.64
15	A'	915	883	11.71
16	A'	687	664	20.31
17	A'	573	553	9.39
18	A'	336	325	1.07
19	A'	179	173	1.00
20	A"	3118	3011	6.52
21	A"	3077	2972	21.25
22	A"	1551	1498	8.44
23	A"	1233	1191	1.18
24	A"	1104	1066	0.43
25	A"	1008	974	50.98
26	A"	953	920	0.55
27	A"	740	715	0.84
28	A"	239	231	6.63
29	A"	204	197	1.84
30	A"	112	108	1.52

Unscaled Zero Point Vibrational Energy (zpe) 22014.1 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 21259.0 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 TPSSh/3-21G*

A	B	C
0.33704	0.06036	0.05220

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.331	0.326	0.000
C2	0.000	1.036	0.000
C3	1.208	0.470	0.000
C4	2.504	1.248	0.000
Cl5	-1.187	-1.498	0.000
H6	-1.915	0.578	0.891
H7	-1.915	0.578	-0.891
H8	-0.096	2.124	0.000
H9	1.286	-0.616	0.000
H10	2.320	2.328	0.000
H11	3.106	0.996	0.885
H12	3.106	0.996	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5089	2.5434	3.9448	1.8292	1.0950	1.0950	2.1814	2.7817	4.1644	4.5737	4.5737
C2	1.5089		1.3341	2.5132	2.7983	2.1613	2.1613	1.0919	2.0936	2.6557	3.2296	3.2296
C3	2.5434	1.3341		1.5115	3.1001	3.2496	3.2496	2.1060	1.0888	2.1654	2.1589	2.1589
C4	3.9448	2.5132	1.5115		4.6005	4.5578	4.5578	2.7441	2.2261	1.0963	1.0993	1.0993
Cl5	1.8292	2.7983	3.1001	4.6005		2.3736	2.3736	3.7824	2.6261	5.1904	5.0430	5.0430
H6	1.0950	2.1613	3.2496	4.5578	2.3736		1.7827	2.5478	3.5311	4.6683	5.0380	5.3421
H7	1.0950	2.1613	3.2496	4.5578	2.3736	1.7827		2.5478	3.5311	4.6683	5.3421	5.0380
H8	2.1814	1.0919	2.1060	2.7441	3.7824	2.5478	2.5478		3.0686	2.4249	3.5081	3.5081
H9	2.7817	2.0936	1.0888	2.2261	2.6261	3.5311	3.5311	3.0686		3.1203	2.5867	2.5867
H10	4.1644	2.6557	2.1654	1.0963	5.1904	4.6683	4.6683	2.4249	3.1203		1.7820	1.7820
H11	4.5737	3.2296	2.1589	1.0993	5.0430	5.0380	5.3421	3.5081	2.5867	1.7820		1.7703
H12	4.5737	3.2296	2.1589	1.0993	5.0430	5.3421	5.0380	3.5081	2.5867	1.7820	1.7703

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	126.813	C1	C2	H8	113.035
C2	C1	Cl5	113.572	C2	C1	H6	111.211
C2	C1	H7	111.211	C2	C3	C4	123.946
C2	C3	H9	119.221	C3	C2	H8	120.152
C3	C4	H10	111.279	C3	C4	H11	110.572
C3	C4	H12	110.572	C4	C3	H9	116.833
Cl5	C1	H6	105.774	Cl5	C1	H7	105.774
H6	C1	H7	108.975	H10	C4	H11	108.517
H10	C4	H12	108.517	H11	C4	H12	107.260

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.546
2	C	-0.191
3	C	-0.185
4	C	-0.634
5	Cl	-0.068
6	H	0.266
7	H	0.266
8	H	0.214
9	H	0.232
10	H	0.207
11	H	0.220
12	H	0.220

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

	x	y	z	Total
	0.362	2.116	0.000	2.146
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	9.381	0.368	0.000
y	0.368	8.130	0.000
z	0.000	0.000	4.436

<r²> (average value of r²) Å²

<r²>	210.225
(<r²>)^1/2	14.499

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/3-21G*

	hartrees
Energy at 0K	-613.890226
Energy at 298.15K	-613.897214
HF Energy	-613.890226
Nuclear repulsion energy	199.674006

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3067	16.75
2	A	3156	3048	2.20
3	A	3139	3031	22.60
4	A	3113	3006	5.17
5	A	3100	2994	13.58
6	A	3076	2970	18.50
7	A	3030	2926	20.78
8	A	1719	1660	11.45
9	A	1555	1502	14.51
10	A	1549	1496	9.93
11	A	1533	1480	5.84
12	A	1461	1411	4.64
13	A	1378	1331	1.74
14	A	1366	1319	0.04
15	A	1296	1251	33.40
16	A	1224	1182	3.92
17	A	1135	1096	1.22
18	A	1101	1063	0.43
19	A	1066	1029	6.24
20	A	1016	981	45.60
21	A	968	934	11.95
22	A	887	856	3.09
23	A	809	781	7.87
24	A	631	609	82.33
25	A	497	480	2.26
26	A	348	336	7.11
27	A	276	267	2.35
28	A	204	197	1.75
29	A	154	149	2.52
30	A	86	84	0.43

Unscaled Zero Point Vibrational Energy (zpe) 22022.9 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 21267.5 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 TPSSh/3-21G*

A	B	C
0.45864	0.04896	0.04700

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	0.872	0.068
C2	0.527	0.242	0.456
C3	1.593	0.211	-0.353
C4	2.923	-0.403	0.012
Cl5	-2.098	-0.425	-0.083
H6	-1.152	1.562	0.825
H7	-0.720	1.362	-0.906
H8	0.570	-0.206	1.448
H9	1.520	0.652	-1.349
H10	2.898	-0.826	1.022
H11	3.184	-1.203	-0.696
H12	3.725	0.348	-0.035

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4944	2.4905	3.9084	1.8619	1.0921	1.0917	2.2049	2.7027	4.1536	4.5308	4.5269
C2	1.4944		1.3388	2.5208	2.7616	2.1672	2.1605	1.0884	2.1006	2.6607	3.2360	3.2365
C3	2.4905	1.3388		1.5098	3.7549	3.2781	2.6422	2.1129	1.0912	2.1607	2.1554	2.1597
C4	3.9084	2.5208	1.5098		5.0221	4.5963	4.1510	2.7643	2.2207	1.0957	1.0993	1.0993
Cl5	1.8619	2.7616	3.7549	5.0221		2.3800	2.4017	3.0832	3.9815	5.1322	5.3737	5.8738
H6	1.0921	2.1672	3.2781	4.5963	2.3800		1.7953	2.5443	3.5624	4.7050	5.3619	5.0979
H7	1.0917	2.1605	2.6422	4.1510	2.4017	1.7953		3.1083	2.3914	4.6469	4.6755	4.6414
H8	2.2049	1.0884	2.1129	2.7643	3.0832	2.5443	3.1083		3.0756	2.4468	3.5248	3.5296
H9	2.7027	2.1006	1.0912	2.2207	3.9815	3.5624	2.3914	3.0756		3.1148	2.5754	2.5843
H10	4.1536	2.6607	2.1607	1.0957	5.1322	4.7050	4.6469	2.4468	3.1148		1.7822	1.7828
H11	4.5308	3.2360	2.1554	1.0993	5.3737	5.3619	4.6755	3.5248	2.5754	1.7822		1.7708
H12	4.5269	3.2365	2.1597	1.0993	5.8738	5.0979	4.6414	3.5296	2.5843	1.7828	1.7708

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	122.959	C1	C2	H8	116.348
C2	C1	Cl5	110.253	C2	C1	H6	112.910
C2	C1	H7	112.385	C2	C3	C4	124.376
C2	C3	H9	119.294	C3	C2	H8	120.693
C3	C4	H10	111.059	C3	C4	H11	110.418
C3	C4	H12	110.756	C4	C3	H9	116.330
Cl5	C1	H6	104.312	Cl5	C1	H7	105.845
H6	C1	H7	110.593	H10	C4	H11	108.572
H10	C4	H12	108.621	H11	C4	H12	107.303

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.537
2	C	-0.179
3	C	-0.173
4	C	-0.635
5	Cl	-0.090
6	H	0.266
7	H	0.258
8	H	0.220
9	H	0.208
10	H	0.216
11	H	0.225
12	H	0.220

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

	x	y	z	Total
	2.461	1.361	0.087	2.813
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	11.354	0.212	-0.861
y	0.212	5.675	-0.302
z	-0.861	-0.302	6.093

<r²> (average value of r²) Å²

<r²>	232.625
(<r²>)^1/2	15.252

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

using model chemistry: TPSSh/3-21G*

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: TPSSh/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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