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/6-31+G**

	hartrees
Energy at 0K	-616.492313
Energy at 298.15K	-616.499391
HF Energy	-616.253999
Nuclear repulsion energy	205.019522

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3056	7.42
2	A'	3168	3012	17.58
3	A'	3154	3000	17.26
4	A'	3109	2956	18.74
5	A'	3066	2916	31.29
6	A'	1755	1669	0.77
7	A'	1521	1446	13.61
8	A'	1501	1428	3.39
9	A'	1443	1372	3.50
10	A'	1359	1292	28.83
11	A'	1344	1278	12.16
12	A'	1320	1255	2.70
13	A'	1138	1082	0.13
14	A'	1062	1010	10.61
15	A'	927	881	10.11
16	A'	721	686	21.52
17	A'	588	560	5.14
18	A'	338	321	1.04
19	A'	174	165	0.83
20	A"	3159	3004	3.58
21	A"	3128	2974	17.72
22	A"	1505	1431	7.55
23	A"	1212	1152	4.13
24	A"	1081	1028	1.33
25	A"	996	948	44.05
26	A"	967	920	0.02
27	A"	732	696	0.53
28	A"	239	228	5.49
29	A"	202	192	2.19
30	A"	109	103	1.35

Unscaled Zero Point Vibrational Energy (zpe) 22114.4 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 21030.8 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 B2PLYP=FULL/6-31+G**

A	B	C
0.35020	0.05981	0.05207

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.316	0.298	0.000
C2	0.000	1.016	0.000
C3	1.225	0.481	0.000
C4	2.495	1.278	0.000
Cl5	-1.196	-1.500	0.000
H6	-1.900	0.564	0.882
H7	-1.900	0.564	-0.882
H8	-0.110	2.100	0.000
H9	1.324	-0.600	0.000
H10	2.296	2.352	0.000
H11	3.103	1.043	0.878
H12	3.103	1.043	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4994	2.5474	3.9355	1.8022	1.0906	1.0906	2.1683	2.7885	4.1554	4.5664	4.5664
C2	1.4994		1.3363	2.5090	2.7864	2.1428	2.1428	1.0892	2.0889	2.6564	3.2247	3.2247
C3	2.5474	1.3363		1.4999	3.1286	3.2474	3.2474	2.0977	1.0854	2.1556	2.1481	2.1481
C4	3.9355	2.5090	1.4999		4.6205	4.5391	4.5391	2.7315	2.2133	1.0915	1.0936	1.0936
Cl5	1.8022	2.7864	3.1286	4.6205		2.3521	2.3521	3.7605	2.6765	5.1997	5.0717	5.0717
H6	1.0906	2.1428	3.2474	4.5391	2.3521		1.7646	2.5181	3.5386	4.6455	5.0251	5.3246
H7	1.0906	2.1428	3.2474	4.5391	2.3521	1.7646		2.5181	3.5386	4.6455	5.3246	5.0251
H8	2.1683	1.0892	2.0977	2.7315	3.7605	2.5181	2.5181		3.0565	2.4194	3.4940	3.4940
H9	2.7885	2.0889	1.0854	2.2133	2.6765	3.5386	3.5386	3.0565		3.1073	2.5757	2.5757
H10	4.1554	2.6564	2.1556	1.0915	5.1997	4.6455	4.6455	2.4194	3.1073		1.7703	1.7703
H11	4.5664	3.2247	2.1481	1.0936	5.0717	5.0251	5.3246	3.4940	2.5757	1.7703		1.7569
H12	4.5664	3.2247	2.1481	1.0936	5.0717	5.3246	5.0251	3.4940	2.5757	1.7703	1.7569

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	127.785	C1	C2	H8	112.830
C2	C1	Cl5	114.812	C2	C1	H6	110.662
C2	C1	H7	110.662	C2	C3	C4	124.304
C2	C3	H9	118.843	C3	C2	H8	119.386
C3	C4	H10	111.603	C3	C4	H11	110.866
C3	C4	H12	110.866	C4	C3	H9	116.853
Cl5	C1	H6	106.176	Cl5	C1	H7	106.176
H6	C1	H7	108.003	H10	C4	H11	108.223
H10	C4	H12	108.223	H11	C4	H12	106.886

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULL/6-31+G**

	hartrees
Energy at 0K	-616.494947
Energy at 298.15K	-616.501999
HF Energy	-616.256608
Nuclear repulsion energy	200.794252

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3047	17.71
2	A	3190	3034	1.72
3	A	3178	3022	25.17
4	A	3158	3003	5.76
5	A	3129	2976	4.05
6	A	3129	2975	27.19
7	A	3067	2917	26.98
8	A	1741	1655	12.43
9	A	1518	1444	15.46
10	A	1507	1433	3.32
11	A	1505	1431	8.70
12	A	1441	1370	2.46
13	A	1364	1298	9.74
14	A	1346	1280	1.65
15	A	1309	1245	44.75
16	A	1222	1162	3.13
17	A	1140	1085	0.65
18	A	1110	1056	2.54
19	A	1080	1027	1.81
20	A	1001	952	43.83
21	A	968	920	9.87
22	A	899	855	3.10
23	A	804	764	14.02
24	A	690	656	61.56
25	A	497	473	1.58
26	A	355	337	4.10
27	A	280	266	2.11
28	A	208	198	1.26
29	A	159	151	2.45
30	A	88	84	0.41

Unscaled Zero Point Vibrational Energy (zpe) 22142.8 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 21057.8 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 B2PLYP=FULL/6-31+G**

A	B	C
0.48563	0.04884	0.04709

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	0.834	0.096
C2	0.521	0.195	0.456
C3	1.600	0.224	-0.337
C4	2.927	-0.386	-0.003
Cl5	-2.101	-0.404	-0.096
H6	-1.130	1.510	0.871
H7	-0.711	1.368	-0.850
H8	0.563	-0.309	1.417
H9	1.524	0.723	-1.302
H10	2.909	-0.864	0.978
H11	3.207	-1.137	-0.746
H12	3.717	0.370	-0.002

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4886	2.4900	3.8992	1.8238	1.0887	1.0882	2.2008	2.6928	4.1516	4.5218	4.5172
C2	1.4886		1.3396	2.5178	2.7454	2.1508	2.1440	1.0866	2.0913	2.6648	3.2302	3.2338
C3	2.4900	1.3396		1.4984	3.7619	3.2508	2.6291	2.1064	1.0885	2.1512	2.1451	2.1485
C4	3.8992	2.5178	1.4984		5.0292	4.5628	4.1267	2.7585	2.2103	1.0910	1.0936	1.0936
Cl5	1.8238	2.7454	3.7619	5.0292		2.3540	2.3749	3.0656	3.9833	5.1448	5.3974	5.8704
H6	1.0887	2.1508	3.2508	4.5628	2.3540		1.7775	2.5446	3.5194	4.6867	5.3321	5.0554
H7	1.0882	2.1440	2.6291	4.1267	2.3749	1.7775		3.0946	2.3697	4.6292	4.6511	4.6177
H8	2.2008	1.0866	2.1064	2.7585	3.0656	2.5446	3.0946		3.0627	2.4504	3.5146	3.5243
H9	2.6928	2.0913	1.0885	2.2103	3.9833	3.5194	2.3697	3.0627		3.1038	2.5689	2.5737
H10	4.1516	2.6648	2.1512	1.0910	5.1448	4.6867	4.6292	2.4504	3.1038		1.7707	1.7709
H11	4.5218	3.2302	2.1451	1.0936	5.3974	5.3321	4.6511	3.5146	2.5689	1.7707		1.7575
H12	4.5172	3.2338	2.1485	1.0936	5.8704	5.0554	4.6177	3.5243	2.5737	1.7709	1.7575

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	123.301	C1	C2	H8	116.568
C2	C1	Cl5	111.557	C2	C1	H6	112.205
C2	C1	H7	111.677	C2	C3	C4	124.941
C2	C3	H9	118.560	C3	C2	H8	120.131
C3	C4	H10	111.385	C3	C4	H11	110.733
C3	C4	H12	111.012	C4	C3	H9	116.499
Cl5	C1	H6	105.030	Cl5	C1	H7	106.541
H6	C1	H7	109.475	H10	C4	H11	108.294
H10	C4	H12	108.317	H11	C4	H12	106.941

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/6-31+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: B2PLYP=FULL/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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