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 CCD/TZVP

	hartrees
Energy at 0K	-615.856354
Energy at 298.15K	-615.863440
HF Energy	-615.084849
Nuclear repulsion energy	205.426700

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 CCD/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3052	6.87
2	A'	3171	3006	17.70
3	A'	3151	2987	19.09
4	A'	3117	2955	20.24
5	A'	3066	2906	28.15
6	A'	1782	1690	0.47
7	A'	1528	1448	10.11
8	A'	1511	1433	2.57
9	A'	1455	1379	3.35
10	A'	1382	1310	34.75
11	A'	1356	1286	4.14
12	A'	1333	1264	0.48
13	A'	1144	1085	0.06
14	A'	1071	1016	7.15
15	A'	935	887	6.68
16	A'	744	705	15.89
17	A'	599	567	3.17
18	A'	342	325	0.95
19	A'	179	170	0.66
20	A"	3168	3004	6.90
21	A"	3129	2966	21.14
22	A"	1499	1421	6.01
23	A"	1219	1156	3.64
24	A"	1083	1027	1.29
25	A"	983	932	31.06
26	A"	969	919	8.74
27	A"	706	669	0.06
28	A"	236	224	4.70
29	A"	194	184	0.91
30	A"	97	92	1.32

Unscaled Zero Point Vibrational Energy (zpe) 22185.3 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 21031.6 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 CCD/TZVP

A	B	C
0.35211	0.06006	0.05231

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

Geometric Data calculated at CCD/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.315	0.291	0.000
C2	0.000	1.014	0.000
C3	1.218	0.481	0.000
C4	2.484	1.288	0.000
Cl5	-1.188	-1.502	0.000
H6	-1.893	0.560	0.883
H7	-1.893	0.560	-0.883
H8	-0.112	2.096	0.000
H9	1.327	-0.597	0.000
H10	2.274	2.359	0.000
H11	3.090	1.058	0.880
H12	3.090	1.058	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5002	2.5395	3.9270	1.7979	1.0890	1.0890	2.1688	2.7872	4.1414	4.5564	4.5564
C2	1.5002		1.3290	2.4988	2.7825	2.1371	2.1371	1.0881	2.0872	2.6417	3.2128	3.2128
C3	2.5395	1.3290		1.5012	3.1182	3.2342	3.2342	2.0919	1.0840	2.1541	2.1474	2.1474
C4	3.9270	2.4988	1.5012		4.6118	4.5234	4.5234	2.7187	2.2117	1.0911	1.0928	1.0928
Cl5	1.7979	2.7825	3.1182	4.6118		2.3515	2.3515	3.7558	2.6733	5.1858	5.0627	5.0627
H6	1.0890	2.1371	3.2342	4.5234	2.3515		1.7657	2.5116	3.5336	4.6231	5.0072	5.3083
H7	1.0890	2.1371	3.2342	4.5234	2.3515	1.7657		2.5116	3.5336	4.6231	5.3083	5.0072
H8	2.1688	1.0881	2.0919	2.7187	3.7558	2.5116	2.5116		3.0537	2.4003	3.4790	3.4790
H9	2.7872	2.0872	1.0840	2.2117	2.6733	3.5336	3.5336	3.0537		3.1038	2.5730	2.5730
H10	4.1414	2.6417	2.1541	1.0911	5.1858	4.6231	4.6231	2.4003	3.1038		1.7696	1.7696
H11	4.5564	3.2128	2.1474	1.0928	5.0627	5.0072	5.3083	3.4790	2.5730	1.7696		1.7597
H12	4.5564	3.2128	2.1474	1.0928	5.0627	5.3083	5.0072	3.4790	2.5730	1.7696	1.7597

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	127.584	C1	C2	H8	112.879
C2	C1	Cl5	114.764	C2	C1	H6	110.251
C2	C1	H7	110.251	C2	C3	C4	123.871
C2	C3	H9	119.418	C3	C2	H8	119.538
C3	C4	H10	111.413	C3	C4	H11	110.768
C3	C4	H12	110.768	C4	C3	H9	116.711
Cl5	C1	H6	106.485	Cl5	C1	H7	106.485
H6	C1	H7	108.330	H10	C4	H11	108.251
H10	C4	H12	108.251	H11	C4	H12	107.243

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCD/TZVP

	hartrees
Energy at 0K	-615.858819
Energy at 298.15K	-615.865918
HF Energy	-615.087573
Nuclear repulsion energy	201.414119

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 CCD/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3039	19.69
2	A	3191	3025	2.24
3	A	3179	3013	21.97
4	A	3154	2990	10.50
5	A	3132	2969	16.88
6	A	3130	2968	20.60
7	A	3067	2908	25.64
8	A	1773	1681	5.19
9	A	1526	1447	10.50
10	A	1508	1430	2.52
11	A	1499	1421	6.93
12	A	1454	1378	2.16
13	A	1385	1313	18.13
14	A	1358	1288	2.22
15	A	1335	1265	28.08
16	A	1239	1174	1.41
17	A	1153	1093	0.60
18	A	1115	1057	1.90
19	A	1085	1029	2.00
20	A	988	937	39.05
21	A	975	924	7.28
22	A	904	857	2.02
23	A	802	760	23.56
24	A	722	685	26.60
25	A	502	476	1.45
26	A	363	344	1.75
27	A	281	266	1.83
28	A	202	192	1.03
29	A	159	151	1.59
30	A	88	84	0.47

Unscaled Zero Point Vibrational Energy (zpe) 22237.0 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 21080.7 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 CCD/TZVP

A	B	C
0.48883	0.04920	0.04739

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

Geometric Data calculated at CCD/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	0.829	0.111
C2	0.518	0.175	0.450
C3	1.595	0.242	-0.330
C4	2.919	-0.387	-0.009
Cl5	-2.093	-0.400	-0.103
H6	-1.116	1.490	0.907
H7	-0.709	1.388	-0.819
H8	0.552	-0.366	1.391
H9	1.529	0.781	-1.272
H10	2.883	-0.911	0.947
H11	3.205	-1.102	-0.783
H12	3.706	0.369	0.043

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4908	2.4845	3.8937	1.8121	1.0876	1.0870	2.1985	2.6910	4.1395	4.5166	4.5088
C2	1.4908		1.3314	2.5080	2.7298	2.1460	2.1410	1.0857	2.0868	2.6500	3.2209	3.2202
C3	2.4845	1.3314		1.5000	3.7498	3.2303	2.6191	2.1018	1.0875	2.1491	2.1458	2.1479
C4	3.8937	2.5080	1.5000		5.0122	4.5427	4.1185	2.7499	2.2110	1.0907	1.0927	1.0928
Cl5	1.8121	2.7298	3.7498	5.0122		2.3547	2.3713	3.0374	3.9849	5.1111	5.3872	5.8516
H6	1.0876	2.1460	3.2303	4.5427	2.3547		1.7757	2.5410	3.4993	4.6647	5.3146	5.0254
H7	1.0870	2.1410	2.6191	4.1185	2.3713	1.7757		3.0894	2.3628	4.6157	4.6390	4.6123
H8	2.1985	1.0857	2.1018	2.7499	3.0374	2.5410	3.0894		3.0593	2.4354	3.5085	3.5082
H9	2.6910	2.0868	1.0875	2.2110	3.9849	3.4993	2.3628	3.0593		3.1014	2.5679	2.5764
H10	4.1395	2.6500	2.1491	1.0907	5.1111	4.6647	4.6157	2.4354	3.1014		1.7699	1.7702
H11	4.5166	3.2209	2.1458	1.0927	5.3872	5.3146	4.6390	3.5085	2.5679	1.7699		1.7605
H12	4.5088	3.2202	2.1479	1.0928	5.8516	5.0254	4.6123	3.5082	2.5764	1.7702	1.7605

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	123.264	C1	C2	H8	116.260
C2	C1	Cl5	111.101	C2	C1	H6	111.712
C2	C1	H7	111.346	C2	C3	C4	124.592
C2	C3	H9	118.900	C3	C2	H8	120.474
C3	C4	H10	111.120	C3	C4	H11	110.735
C3	C4	H12	110.894	C4	C3	H9	116.508
Cl5	C1	H6	105.871	Cl5	C1	H7	107.087
H6	C1	H7	109.477	H10	C4	H11	108.307
H10	C4	H12	108.328	H11	C4	H12	107.325

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/TZVP

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: CCD/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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