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 PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-616.470540
Energy at 298.15K	-616.477646
HF Energy	-616.470540
Nuclear repulsion energy	205.600004

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 PBE1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3051	7.14
2	A'	3156	3015	13.64
3	A'	3146	3005	15.04
4	A'	3090	2952	16.89
5	A'	3052	2916	28.43
6	A'	1776	1697	0.90
7	A'	1493	1426	16.06
8	A'	1473	1407	4.82
9	A'	1418	1354	5.02
10	A'	1339	1279	17.04
11	A'	1328	1269	19.54
12	A'	1306	1247	1.40
13	A'	1136	1085	0.40
14	A'	1062	1014	13.29
15	A'	923	882	11.56
16	A'	732	699	22.46
17	A'	593	567	4.29
18	A'	338	323	1.02
19	A'	172	164	0.86
20	A"	3141	3000	2.34
21	A"	3117	2978	13.47
22	A"	1480	1414	9.46
23	A"	1206	1152	3.75
24	A"	1069	1021	0.95
25	A"	993	948	46.86
26	A"	956	913	0.09
27	A"	735	702	0.55
28	A"	244	233	5.53
29	A"	207	198	2.83
30	A"	121	115	1.35

Unscaled Zero Point Vibrational Energy (zpe) 21997.1 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 21013.8 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 PBE1PBE/6-31+G**

A	B	C
0.35212	0.06022	0.05243

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.312	0.296	0.000
C2	0.000	1.012	0.000
C3	1.221	0.479	0.000
C4	2.491	1.267	0.000
Cl5	-1.195	-1.491	0.000
H6	-1.899	0.565	0.883
H7	-1.899	0.565	-0.883
H8	-0.110	2.099	0.000
H9	1.315	-0.607	0.000
H10	2.301	2.344	0.000
H11	3.101	1.027	0.879
H12	3.101	1.027	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4945	2.5394	3.9246	1.7909	1.0943	1.0943	2.1664	2.7776	4.1532	4.5579	4.5579
C2	1.4945		1.3327	2.5040	2.7739	2.1413	2.1413	1.0923	2.0859	2.6591	3.2229	3.2229
C3	2.5394	1.3327		1.4945	3.1171	3.2436	3.2436	2.0974	1.0893	2.1558	2.1461	2.1461
C4	3.9246	2.5040	1.4945		4.6033	4.5322	4.5322	2.7314	2.2118	1.0941	1.0966	1.0966
Cl5	1.7909	2.7739	3.1171	4.6033		2.3460	2.3460	3.7502	2.6613	5.1897	5.0560	5.0560
H6	1.0943	2.1413	3.2436	4.5322	2.3460		1.7669	2.5161	3.5330	4.6460	5.0204	5.3209
H7	1.0943	2.1413	3.2436	4.5322	2.3460	1.7669		2.5161	3.5330	4.6460	5.3209	5.0204
H8	2.1664	1.0923	2.0974	2.7314	3.7502	2.5161	2.5161		3.0583	2.4243	3.4976	3.4976
H9	2.7776	2.0859	1.0893	2.2118	2.6613	3.5330	3.5330	3.0583		3.1113	2.5747	2.5747
H10	4.1532	2.6591	2.1558	1.0941	5.1897	4.6460	4.6460	2.4243	3.1113		1.7741	1.7741
H11	4.5579	3.2229	2.1461	1.0966	5.0560	5.0204	5.3209	3.4976	2.5747	1.7741		1.7589
H12	4.5579	3.2229	2.1461	1.0966	5.0560	5.3209	5.0204	3.4976	2.5747	1.7741	1.7589

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	127.753	C1	C2	H8	112.837
C2	C1	Cl5	114.900	C2	C1	H6	110.663
C2	C1	H7	110.663	C2	C3	C4	124.568
C2	C3	H9	118.561	C3	C2	H8	119.410
C3	C4	H10	111.844	C3	C4	H11	110.912
C3	C4	H12	110.912	C4	C3	H9	116.871
Cl5	C1	H6	106.284	Cl5	C1	H7	106.284
H6	C1	H7	107.677	H10	C4	H11	108.165
H10	C4	H12	108.165	H11	C4	H12	106.643

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.792
2	C	0.271
3	C	0.009
4	C	-0.854
5	Cl	0.060
6	H	0.220
7	H	0.220
8	H	0.160
9	H	0.174
10	H	0.170
11	H	0.181
12	H	0.181

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

	x	y	z	Total
	0.341	2.028	0.000	2.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.644	-2.674	0.000
y	-2.674	-38.811	0.000
z	0.000	0.000	-39.890

Traceless
	x	y	z
x	3.706	-2.674	0.000
y	-2.674	-1.044	0.000
z	0.000	0.000	-2.662

Polar
3z²-r²	-5.325
x²-y²	3.167
xy	-2.674
xz	0.000
yz	0.000

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

	x	y	z
x	10.790	0.437	0.000
y	0.437	9.108	0.000
z	0.000	0.000	6.445

<r²> (average value of r²) Å²

<r²>	209.646
(<r²>)^1/2	14.479

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-616.472549
Energy at 298.15K	-616.479598
HF Energy	-616.472549
Nuclear repulsion energy	201.246996

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 PBE1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3047	15.19
2	A	3174	3032	0.99
3	A	3166	3024	25.23
4	A	3149	3008	2.17
5	A	3117	2978	11.33
6	A	3110	2971	14.12
7	A	3053	2916	23.58
8	A	1760	1681	15.17
9	A	1491	1424	18.96
10	A	1481	1415	4.26
11	A	1479	1413	11.02
12	A	1416	1352	3.68
13	A	1345	1285	8.57
14	A	1332	1273	1.26
15	A	1287	1229	38.50
16	A	1211	1157	3.38
17	A	1132	1081	0.71
18	A	1117	1067	2.08
19	A	1066	1018	1.16
20	A	999	954	46.65
21	A	955	912	13.37
22	A	898	858	2.96
23	A	807	771	15.93
24	A	703	671	60.89
25	A	495	473	1.64
26	A	357	341	4.30
27	A	278	266	2.44
28	A	212	202	1.37
29	A	159	152	2.71
30	A	88	84	0.38

Unscaled Zero Point Vibrational Energy (zpe) 22012.0 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 21028.1 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 PBE1PBE/6-31+G**

A	B	C
0.49296	0.04898	0.04726

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	0.823	0.107
C2	0.518	0.178	0.454
C3	1.599	0.231	-0.329
C4	2.923	-0.381	-0.008
Cl5	-2.098	-0.397	-0.102
H6	-1.126	1.490	0.898
H7	-0.711	1.378	-0.830
H8	0.556	-0.356	1.403
H9	1.526	0.760	-1.282
H10	2.907	-0.893	0.958
H11	3.211	-1.108	-0.777
H12	3.713	0.379	0.018

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4856	2.4855	3.8905	1.8118	1.0924	1.0916	2.1999	2.6888	4.1500	4.5166	4.5103
C2	1.4856		1.3361	2.5120	2.7352	2.1497	2.1445	1.0898	2.0897	2.6661	3.2285	3.2307
C3	2.4855	1.3361		1.4930	3.7571	3.2429	2.6275	2.1056	1.0917	2.1515	2.1430	2.1468
C4	3.8905	2.5120	1.4930		5.0216	4.5512	4.1199	2.7560	2.2071	1.0936	1.0966	1.0966
Cl5	1.8118	2.7352	3.7571	5.0216		2.3469	2.3680	3.0513	3.9831	5.1397	5.3989	5.8634
H6	1.0924	2.1497	3.2429	4.5512	2.3469		1.7804	2.5479	3.5096	4.6845	5.3260	5.0417
H7	1.0916	2.1445	2.6275	4.1199	2.3680	1.7804		3.0983	2.3648	4.6306	4.6441	4.6135
H8	2.1999	1.0898	2.1056	2.7560	3.0513	2.5479	3.0983		3.0649	2.4522	3.5171	3.5247
H9	2.6888	2.0897	1.0917	2.2071	3.9831	3.5096	2.3648	3.0649		3.1065	2.5653	2.5717
H10	4.1500	2.6661	2.1515	1.0936	5.1397	4.6845	4.6306	2.4522	3.1065		1.7746	1.7748
H11	4.5166	3.2285	2.1430	1.0966	5.3989	5.3260	4.6441	3.5171	2.5653	1.7746		1.7594
H12	4.5103	3.2307	2.1468	1.0966	5.8634	5.0417	4.6135	3.5247	2.5717	1.7748	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	123.398	C1	C2	H8	116.499
C2	C1	Cl5	111.711	C2	C1	H6	112.091
C2	C1	H7	111.721	C2	C3	C4	125.130
C2	C3	H9	118.451	C3	C2	H8	120.103
C3	C4	H10	111.632	C3	C4	H11	110.763
C3	C4	H12	111.072	C4	C3	H9	116.419
Cl5	C1	H6	105.109	Cl5	C1	H7	106.647
H6	C1	H7	109.211	H10	C4	H11	108.238
H10	C4	H12	108.263	H11	C4	H12	106.689

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.472
2	C	0.024
3	C	0.017
4	C	-0.792
5	Cl	-0.069
6	H	0.220
7	H	0.207
8	H	0.166
9	H	0.156
10	H	0.176
11	H	0.185
12	H	0.182

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

	x	y	z	Total
	2.323	1.239	0.120	2.636
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.013	-2.170	-1.092
y	-2.170	-38.250	-0.940
z	-1.092	-0.940	-37.442

Traceless
	x	y	z
x	-2.167	-2.170	-1.092
y	-2.170	0.477	-0.940
z	-1.092	-0.940	1.690

Polar
3z²-r²	3.380
x²-y²	-1.763
xy	-2.170
xz	-1.092
yz	-0.940

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

	x	y	z
x	12.727	0.250	-0.801
y	0.250	7.375	-0.142
z	-0.801	-0.142	7.505

<r²> (average value of r²) Å²

<r²>	231.561
(<r²>)^1/2	15.217

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

using model chemistry: PBE1PBE/6-31+G**

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: PBE1PBE/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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