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**

	hartrees
Energy at 0K	-616.839917
Energy at 298.15K	-616.846956
HF Energy	-616.839917
Nuclear repulsion energy	204.758901

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3043	11.04
2	A'	3133	3004	18.83
3	A'	3120	2991	20.82
4	A'	3072	2945	23.40
5	A'	3033	2907	34.45
6	A'	1758	1686	0.92
7	A'	1518	1456	9.24
8	A'	1496	1434	1.47
9	A'	1434	1375	2.04
10	A'	1342	1287	5.05
11	A'	1332	1277	36.37
12	A'	1303	1249	6.61
13	A'	1126	1080	0.19
14	A'	1046	1003	11.45
15	A'	913	875	10.85
16	A'	706	677	23.07
17	A'	578	555	6.58
18	A'	329	316	1.43
19	A'	168	161	0.94
20	A"	3120	2991	9.92
21	A"	3087	2959	25.94
22	A"	1506	1444	5.19
23	A"	1200	1150	2.25
24	A"	1072	1027	0.37
25	A"	999	958	31.99
26	A"	950	911	0.15
27	A"	723	693	0.46
28	A"	240	230	4.17
29	A"	208	199	2.20
30	A"	114	109	1.46

Unscaled Zero Point Vibrational Energy (zpe) 21899.9 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 20995.4 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 TPSSh/6-31G**

A	B	C
0.34684	0.05986	0.05204

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

Geometric Data calculated at TPSSh/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.318	0.305	0.000
C2	0.000	1.021	0.000
C3	1.221	0.482	0.000
C4	2.498	1.271	0.000
Cl5	-1.195	-1.501	0.000
H6	-1.907	0.563	0.885
H7	-1.907	0.563	-0.885
H8	-0.111	2.107	0.000
H9	1.313	-0.603	0.000
H10	2.310	2.348	0.000
H11	3.108	1.029	0.880
H12	3.108	1.029	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5003	2.5457	3.9370	1.8102	1.0938	1.0938	2.1691	2.7833	4.1639	4.5702	4.5702
C2	1.5003		1.3350	2.5109	2.7911	2.1519	2.1519	1.0917	2.0882	2.6639	3.2297	3.2297
C3	2.5457	1.3350		1.5010	3.1260	3.2524	3.2524	2.1017	1.0885	2.1604	2.1520	2.1520
C4	3.9370	2.5109	1.5010		4.6179	4.5492	4.5492	2.7406	2.2169	1.0939	1.0970	1.0970
Cl5	1.8102	2.7911	3.1260	4.6179		2.3560	2.3560	3.7676	2.6641	5.2059	5.0684	5.0684
H6	1.0938	2.1519	3.2524	4.5492	2.3560		1.7694	2.5284	3.5373	4.6642	5.0366	5.3367
H7	1.0938	2.1519	3.2524	4.5492	2.3560	1.7694		2.5284	3.5373	4.6642	5.3367	5.0366
H8	2.1691	1.0917	2.1017	2.7406	3.7676	2.5284	2.5284		3.0613	2.4331	3.5069	3.5069
H9	2.7833	2.0882	1.0885	2.2169	2.6641	3.5373	3.5373	3.0613		3.1147	2.5801	2.5801
H10	4.1639	2.6639	2.1604	1.0939	5.2059	4.6642	4.6642	2.4331	3.1147		1.7750	1.7750
H11	4.5702	3.2297	2.1520	1.0970	5.0684	5.0366	5.3367	3.5069	2.5801	1.7750		1.7596
H12	4.5702	3.2297	2.1520	1.0970	5.0684	5.3367	5.0366	3.5069	2.5801	1.7750	1.7596

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	127.659	C1	C2	H8	112.667
C2	C1	Cl5	114.619	C2	C1	H6	111.134
C2	C1	H7	111.134	C2	C3	C4	124.487
C2	C3	H9	118.650	C3	C2	H8	119.674
C3	C4	H10	111.765	C3	C4	H11	110.901
C3	C4	H12	110.901	C4	C3	H9	116.863
Cl5	C1	H6	105.792	Cl5	C1	H7	105.792
H6	C1	H7	107.961	H10	C4	H11	108.220
H10	C4	H12	108.220	H11	C4	H12	106.641

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.358
2	C	-0.096
3	C	-0.071
4	C	-0.402
5	Cl	-0.089
6	H	0.181
7	H	0.181
8	H	0.118
9	H	0.136
10	H	0.126
11	H	0.137
12	H	0.137

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

	x	y	z	Total
	0.354	2.065	0.000	2.095
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	9.967	0.461	0.000
y	0.461	8.525	0.000
z	0.000	0.000	4.956

<r²> (average value of r²) Å²

<r²>	210.549
(<r²>)^1/2	14.510

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G**

	hartrees
Energy at 0K	-616.842372
Energy at 298.15K	-616.849358
HF Energy	-616.842372
Nuclear repulsion energy	200.285423

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3041	23.42
2	A	3157	3027	2.14
3	A	3143	3013	33.57
4	A	3123	2994	5.61
5	A	3097	2969	19.12
6	A	3085	2957	22.82
7	A	3031	2906	29.60
8	A	1739	1667	14.52
9	A	1516	1453	11.75
10	A	1505	1443	5.59
11	A	1505	1442	2.55
12	A	1431	1372	1.67
13	A	1350	1295	3.93
14	A	1340	1285	0.93
15	A	1282	1229	51.00
16	A	1207	1158	3.53
17	A	1125	1078	0.73
18	A	1098	1052	3.60
19	A	1069	1025	1.15
20	A	1010	968	29.79
21	A	953	914	10.10
22	A	888	851	4.00
23	A	795	762	11.72
24	A	662	634	77.60
25	A	486	466	1.89
26	A	346	331	6.30
27	A	271	260	1.92
28	A	213	204	1.14
29	A	156	149	2.83
30	A	89	86	0.38

Unscaled Zero Point Vibrational Energy (zpe) 21920.0 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 21014.7 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**

A	B	C
0.48122	0.04866	0.04690

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

Geometric Data calculated at TPSSh/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	0.841	0.087
C2	0.525	0.206	0.457
C3	1.600	0.214	-0.341
C4	2.931	-0.387	0.001
Cl5	-2.107	-0.407	-0.092
H6	-1.138	1.524	0.855
H7	-0.715	1.360	-0.871
H8	0.568	-0.276	1.432
H9	1.523	0.693	-1.318
H10	2.921	-0.849	0.992
H11	3.212	-1.152	-0.733
H12	3.722	0.373	-0.017

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4890	2.4889	3.9003	1.8376	1.0914	1.0905	2.2022	2.6930	4.1589	4.5276	4.5178
C2	1.4890		1.3391	2.5195	2.7570	2.1587	2.1524	1.0888	2.0937	2.6718	3.2372	3.2367
C3	2.4889	1.3391		1.4995	3.7670	3.2623	2.6375	2.1093	1.0911	2.1564	2.1487	2.1523
C4	3.9003	2.5195	1.4995		5.0385	4.5753	4.1361	2.7643	2.2114	1.0934	1.0970	1.0971
Cl5	1.8376	2.7570	3.7670	5.0385		2.3586	2.3805	3.0813	3.9858	5.1616	5.4086	5.8814
H6	1.0914	2.1587	3.2623	4.5753	2.3586		1.7841	2.5464	3.5342	4.7031	5.3479	5.0701
H7	1.0905	2.1524	2.6375	4.1361	2.3805	1.7841		3.1029	2.3777	4.6443	4.6639	4.6255
H8	2.2022	1.0888	2.1093	2.7643	3.0813	2.5464	3.1029		3.0682	2.4605	3.5274	3.5310
H9	2.6930	2.0937	1.0911	2.2114	3.9858	3.5342	2.3777	3.0682		3.1096	2.5689	2.5757
H10	4.1589	2.6718	2.1564	1.0934	5.1616	4.7031	4.6443	2.4605	3.1096		1.7757	1.7760
H11	4.5276	3.2372	2.1487	1.0970	5.4086	5.3479	4.6639	3.5274	2.5689	1.7757		1.7601
H12	4.5178	3.2367	2.1523	1.0971	5.8814	5.0701	4.6255	3.5310	2.5757	1.7760	1.7601

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	123.212	C1	C2	H8	116.505
C2	C1	Cl5	111.516	C2	C1	H6	112.646
C2	C1	H7	112.188	C2	C3	C4	125.046
C2	C3	H9	118.625	C3	C2	H8	120.282
C3	C4	H10	111.578	C3	C4	H11	110.731
C3	C4	H12	111.022	C4	C3	H9	116.329
Cl5	C1	H6	104.358	Cl5	C1	H7	105.940
H6	C1	H7	109.707	H10	C4	H11	108.316
H10	C4	H12	108.340	H11	C4	H12	106.677

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.365
2	C	-0.063
3	C	-0.076
4	C	-0.401
5	Cl	-0.108
6	H	0.183
7	H	0.175
8	H	0.126
9	H	0.115
10	H	0.134
11	H	0.142
12	H	0.138

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

	x	y	z	Total
	2.416	1.304	0.122	2.748
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	11.849	0.184	-0.832
y	0.184	6.133	-0.320
z	-0.832	-0.320	6.512

<r²> (average value of r²) Å²

<r²>	232.727
(<r²>)^1/2	15.255

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

using model chemistry: TPSSh/6-31G**

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**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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