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 B2PLYP=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-616.538025
Energy at 298.15K	-616.545138
HF Energy	-616.256787
Nuclear repulsion energy	205.644936

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 B2PLYP=FULL/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3207	6.30
2	A'	3161	3161	14.00
3	A'	3150	3150	13.12
4	A'	3095	3095	16.46
5	A'	3061	3061	24.41
6	A'	1758	1758	0.65
7	A'	1514	1514	9.52
8	A'	1492	1492	1.52
9	A'	1430	1430	2.14
10	A'	1344	1344	1.25
11	A'	1338	1338	34.26
12	A'	1305	1305	6.88
13	A'	1133	1133	0.08
14	A'	1059	1059	11.04
15	A'	922	922	9.60
16	A'	724	724	19.35
17	A'	589	589	4.47
18	A'	336	336	1.18
19	A'	173	173	0.74
20	A"	3143	3143	4.66
21	A"	3120	3120	16.37
22	A"	1503	1503	5.16
23	A"	1208	1208	1.96
24	A"	1081	1081	0.44
25	A"	1013	1013	25.01
26	A"	961	961	0.00
27	A"	738	738	0.26
28	A"	245	245	3.41
29	A"	210	210	1.76
30	A"	116	116	1.28

Unscaled Zero Point Vibrational Energy (zpe) 22064.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22064.0 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 B2PLYP=FULL/6-31G(2df,p)

A	B	C
0.35134	0.06029	0.05246

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

Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.314	0.298	0.000
C2	0.000	1.013	0.000
C3	1.217	0.479	0.000
C4	2.488	1.270	0.000
Cl5	-1.191	-1.494	0.000
H6	-1.901	0.561	0.881
H7	-1.901	0.561	-0.881
H8	-0.111	2.096	0.000
H9	1.315	-0.601	0.000
H10	2.295	2.344	0.000
H11	3.096	1.032	0.877
H12	3.096	1.032	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4959	2.5375	3.9243	1.7961	1.0908	1.0908	2.1632	2.7784	4.1486	4.5562	4.5562
C2	1.4959		1.3293	2.5014	2.7754	2.1434	2.1434	1.0883	2.0822	2.6531	3.2183	3.2183
C3	2.5375	1.3293		1.4970	3.1129	3.2411	3.2411	2.0923	1.0847	2.1540	2.1463	2.1463
C4	3.9243	2.5014	1.4970		4.6014	4.5324	4.5324	2.7271	2.2085	1.0911	1.0936	1.0936
Cl5	1.7961	2.7754	3.1129	4.6014		2.3456	2.3456	3.7487	2.6600	5.1846	5.0526	5.0526
H6	1.0908	2.1434	3.2411	4.5324	2.3456		1.7623	2.5174	3.5310	4.6436	5.0194	5.3184
H7	1.0908	2.1434	3.2411	4.5324	2.3456	1.7623		2.5174	3.5310	4.6436	5.3184	5.0194
H8	2.1632	1.0883	2.0923	2.7271	3.7487	2.5174	2.5174		3.0508	2.4188	3.4911	3.4911
H9	2.7784	2.0822	1.0847	2.2085	2.6600	3.5310	3.5310	3.0508		3.1039	2.5710	2.5710
H10	4.1486	2.6531	2.1540	1.0911	5.1846	4.6436	4.6436	2.4188	3.1039		1.7698	1.7698
H11	4.5562	3.2183	2.1463	1.0936	5.0526	5.0194	5.3184	3.4911	2.5710	1.7698		1.7542
H12	4.5562	3.2183	2.1463	1.0936	5.0526	5.3184	5.0194	3.4911	2.5710	1.7698	1.7542

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	127.746	C1	C2	H8	112.718
C2	C1	Cl5	114.628	C2	C1	H6	110.945
C2	C1	H7	110.945	C2	C3	C4	124.412
C2	C3	H9	118.869	C3	C2	H8	119.537
C3	C4	H10	111.707	C3	C4	H11	110.931
C3	C4	H12	110.931	C4	C3	H9	116.719
Cl5	C1	H6	106.087	Cl5	C1	H7	106.087
H6	C1	H7	107.761	H10	C4	H11	108.213
H10	C4	H12	108.213	H11	C4	H12	106.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-616.540264
Energy at 298.15K	-616.547338
HF Energy	-616.259247
Nuclear repulsion energy	201.380363

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 B2PLYP=FULL/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3196	14.40
2	A	3178	3178	1.51
3	A	3172	3172	20.83
4	A	3153	3153	4.35
5	A	3121	3121	14.14
6	A	3117	3117	14.01
7	A	3062	3062	21.00
8	A	1742	1742	10.95
9	A	1512	1512	11.09
10	A	1502	1502	5.94
11	A	1500	1500	2.21
12	A	1429	1429	1.83
13	A	1353	1353	3.98
14	A	1342	1342	0.84
15	A	1286	1286	44.11
16	A	1214	1214	2.49
17	A	1130	1130	0.60
18	A	1108	1108	2.13
19	A	1080	1080	0.85
20	A	1019	1019	24.19
21	A	961	961	8.98
22	A	898	898	3.00
23	A	810	810	12.22
24	A	697	697	58.10
25	A	495	495	1.44
26	A	358	358	3.94
27	A	277	277	1.86
28	A	217	217	0.91
29	A	160	160	2.33
30	A	90	90	0.38

Unscaled Zero Point Vibrational Energy (zpe) 22089.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22089.0 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 B2PLYP=FULL/6-31G(2df,p)

A	B	C
0.48600	0.04924	0.04743

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

Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	0.834	0.100
C2	0.517	0.192	0.453
C3	1.594	0.230	-0.332
C4	2.917	-0.386	-0.005
Cl5	-2.091	-0.404	-0.098
H6	-1.135	1.504	0.879
H7	-0.718	1.374	-0.843
H8	0.552	-0.326	1.406
H9	1.524	0.745	-1.287
H10	2.897	-0.884	0.966
H11	3.200	-1.123	-0.762
H12	3.708	0.368	0.012

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4860	2.4827	3.8899	1.8179	1.0888	1.0879	2.1948	2.6867	4.1459	4.5141	4.5084
C2	1.4860		1.3326	2.5103	2.7316	2.1525	2.1456	1.0857	2.0850	2.6615	3.2253	3.2261
C3	2.4827	1.3326		1.4956	3.7461	3.2460	2.6297	2.1010	1.0876	2.1498	2.1435	2.1467
C4	3.8899	2.5103	1.4956		5.0086	4.5576	4.1247	2.7541	2.2052	1.0906	1.0936	1.0936
Cl5	1.8179	2.7316	3.7461	5.0086		2.3472	2.3674	3.0425	3.9756	5.1227	5.3809	5.8514
H6	1.0888	2.1525	3.2460	4.5576	2.3472		1.7769	2.5444	3.5129	4.6869	5.3280	5.0497
H7	1.0879	2.1456	2.6297	4.1247	2.3674	1.7769		3.0928	2.3707	4.6302	4.6468	4.6187
H8	2.1948	1.0857	2.1010	2.7541	3.0425	2.5444	3.0928		3.0572	2.4501	3.5140	3.5193
H9	2.6867	2.0850	1.0876	2.2052	3.9756	3.5129	2.3707	3.0572		3.1003	2.5637	2.5687
H10	4.1459	2.6615	2.1498	1.0906	5.1227	4.6869	4.6302	2.4501	3.1003		1.7702	1.7704
H11	4.5141	3.2253	2.1435	1.0936	5.3809	5.3280	4.6468	3.5140	2.5637	1.7702		1.7549
H12	4.5084	3.2261	2.1467	1.0936	5.8514	5.0497	4.6187	3.5193	2.5687	1.7704	1.7549

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	123.387	C1	C2	H8	116.316
C2	C1	Cl5	111.141	C2	C1	H6	112.525
C2	C1	H7	112.011	C2	C3	C4	125.044
C2	C3	H9	118.622	C3	C2	H8	120.297
C3	C4	H10	111.496	C3	C4	H11	110.811
C3	C4	H12	111.063	C4	C3	H9	116.334
Cl5	C1	H6	104.919	Cl5	C1	H7	106.394
H6	C1	H7	109.442	H10	C4	H11	108.283
H10	C4	H12	108.300	H11	C4	H12	106.713

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/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-)