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

	hartrees
Energy at 0K	-616.314934
Energy at 298.15K	-616.321966
HF Energy	-616.175844
Nuclear repulsion energy	202.050657

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3209	7.98
2	A'	3152	3152	17.55
3	A'	3137	3137	19.43
4	A'	3122	3122	15.95
5	A'	3052	3052	30.10
6	A'	1762	1762	1.20
7	A'	1558	1558	12.13
8	A'	1538	1538	2.18
9	A'	1484	1484	3.64
10	A'	1383	1383	3.13
11	A'	1373	1373	19.05
12	A'	1325	1325	16.94
13	A'	1153	1153	1.12
14	A'	1084	1084	9.29
15	A'	941	941	9.68
16	A'	678	678	17.87
17	A'	565	565	13.74
18	A'	336	336	1.72
19	A'	174	174	1.44
20	A"	3182	3182	7.63
21	A"	3113	3113	24.92
22	A"	1545	1545	8.36
23	A"	1213	1213	2.36
24	A"	1120	1120	0.00
25	A"	1014	1014	44.03
26	A"	970	970	0.40
27	A"	756	756	0.72
28	A"	241	241	5.99
29	A"	198	198	1.07
30	A"	88	88	2.04

Unscaled Zero Point Vibrational Energy (zpe) 22232.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22232.1 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 B2PLYP=FULL/6-31G

A	B	C
0.33136	0.05856	0.05071

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

Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.324	0.342	0.000
C2	0.000	1.046	0.000
C3	1.226	0.502	0.000
C4	2.506	1.296	0.000
Cl5	-1.199	-1.548	0.000
H6	-1.913	0.572	0.889
H7	-1.913	0.572	-0.889
H8	-0.104	2.133	0.000
H9	1.324	-0.581	0.000
H10	2.310	2.373	0.000
H11	3.115	1.061	0.882
H12	3.115	1.061	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4999	2.5552	3.9471	1.8945	1.0912	1.0912	2.1669	2.8047	4.1632	4.5831	4.5831
C2	1.4999		1.3413	2.5182	2.8577	2.1625	2.1625	1.0919	2.0978	2.6639	3.2376	3.2376
C3	2.5552	1.3413		1.5062	3.1748	3.2634	3.2634	2.1049	1.0872	2.1627	2.1587	2.1587
C4	3.9471	2.5182	1.5062		4.6700	4.5654	4.5654	2.7412	2.2178	1.0951	1.0970	1.0970
Cl5	1.8945	2.8577	3.1748	4.6700		2.4077	2.4077	3.8403	2.7015	5.2616	5.1180	5.1180
H6	1.0912	2.1625	3.2634	4.5654	2.4077		1.7790	2.5495	3.5497	4.6765	5.0522	5.3536
H7	1.0912	2.1625	3.2634	4.5654	2.4077	1.7790		2.5495	3.5497	4.6765	5.3536	5.0522
H8	2.1669	1.0919	2.1049	2.7412	3.8403	2.5495	2.5495		3.0669	2.4261	3.5059	3.5059
H9	2.8047	2.0978	1.0872	2.2178	2.7015	3.5497	3.5497	3.0669		3.1143	2.5851	2.5851
H10	4.1632	2.6639	2.1627	1.0951	5.2616	4.6765	4.6765	2.4261	3.1143		1.7739	1.7739
H11	4.5831	3.2376	2.1587	1.0970	5.1180	5.0522	5.3536	3.5059	2.5851	1.7739		1.7630
H12	4.5831	3.2376	2.1587	1.0970	5.1180	5.3536	5.0522	3.5059	2.5851	1.7739	1.7630

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	128.062	C1	C2	H8	112.505
C2	C1	Cl5	114.182	C2	C1	H6	112.187
C2	C1	H7	112.187	C2	C3	C4	124.241
C2	C3	H9	119.126	C3	C2	H8	119.433
C3	C4	H10	111.504	C3	C4	H11	111.066
C3	C4	H12	111.066	C4	C3	H9	116.633
Cl5	C1	H6	104.242	Cl5	C1	H7	104.242
H6	C1	H7	109.201	H10	C4	H11	108.039
H10	C4	H12	108.039	H11	C4	H12	106.941

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULL/6-31G

	hartrees
Energy at 0K	-616.318369
Energy at 298.15K	-616.325383
HF Energy	-616.179380
Nuclear repulsion energy	197.680124

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3226	10.21
2	A	3193	3193	12.56
3	A	3166	3166	28.45
4	A	3147	3147	13.17
5	A	3142	3142	7.45
6	A	3114	3114	21.48
7	A	3053	3053	25.28
8	A	1739	1739	18.65
9	A	1554	1554	14.22
10	A	1543	1543	9.58
11	A	1541	1541	4.56
12	A	1482	1482	3.81
13	A	1392	1392	1.83
14	A	1376	1376	0.13
15	A	1307	1307	51.35
16	A	1234	1234	5.60
17	A	1144	1144	1.01
18	A	1124	1124	6.82
19	A	1116	1116	1.77
20	A	1023	1023	38.54
21	A	984	984	11.14
22	A	902	902	3.82
23	A	828	828	7.43
24	A	609	609	85.69
25	A	505	505	2.72
26	A	339	339	8.93
27	A	285	285	1.97
28	A	203	203	1.58
29	A	154	154	2.52
30	A	88	88	0.53

Unscaled Zero Point Vibrational Energy (zpe) 22255.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22255.3 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

A	B	C
0.44677	0.04788	0.04592

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

Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.740	0.896	0.034
C2	0.548	0.287	0.451
C3	1.612	0.175	-0.367
C4	2.940	-0.413	0.026
Cl5	-2.136	-0.433	-0.064
H6	-1.141	1.612	0.749
H7	-0.707	1.325	-0.966
H8	0.605	-0.076	1.475
H9	1.527	0.531	-1.395
H10	2.933	-0.750	1.067
H11	3.190	-1.272	-0.609
H12	3.749	0.318	-0.092

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4846	2.4924	3.9057	1.9293	1.0884	1.0888	2.1983	2.7040	4.1555	4.5343	4.5275
C2	1.4846		1.3464	2.5280	2.8261	2.1668	2.1588	1.0881	2.1030	2.6726	3.2457	3.2463
C3	2.4924	1.3464		1.5043	3.8086	3.2994	2.6568	2.1137	1.0909	2.1580	2.1548	2.1592
C4	3.9057	2.5280	1.5043		5.0762	4.6122	4.1597	2.7680	2.2147	1.0945	1.0971	1.0971
Cl5	1.9293	2.8261	3.8086	5.0762		2.4146	2.4383	3.1638	4.0141	5.2030	5.4190	5.9322
H6	1.0884	2.1668	3.2994	4.6122	2.4146		1.7926	2.5347	3.5886	4.7194	5.3773	5.1268
H7	1.0888	2.1588	2.6568	4.1597	2.4383	1.7926		3.1057	2.4089	4.6571	4.6966	4.6507
H8	2.1983	1.0881	2.1137	2.7680	3.1638	2.5347	3.1057		3.0742	2.4571	3.5289	3.5341
H9	2.7040	2.1030	1.0909	2.2147	4.0141	3.5886	2.4089	3.0742		3.1109	2.5758	2.5843
H10	4.1555	2.6726	2.1580	1.0945	5.2030	4.7194	4.6571	2.4571	3.1109		1.7743	1.7749
H11	4.5343	3.2457	2.1548	1.0971	5.4190	5.3773	4.6966	3.5289	2.5758	1.7743		1.7635
H12	4.5275	3.2463	2.1592	1.0971	5.9322	5.1268	4.6507	3.5341	2.5843	1.7749	1.7635

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	123.307	C1	C2	H8	116.558
C2	C1	Cl5	111.081	C2	C1	H6	113.842
C2	C1	H7	113.151	C2	C3	C4	124.851
C2	C3	H9	118.897	C3	C2	H8	120.135
C3	C4	H10	111.298	C3	C4	H11	110.880
C3	C4	H12	111.235	C4	C3	H9	116.253
Cl5	C1	H6	102.707	Cl5	C1	H7	104.297
H6	C1	H7	110.844	H10	C4	H11	108.118
H10	C4	H12	108.167	H11	C4	H12	106.973

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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