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/TZVP

	hartrees
Energy at 0K	-616.583041
Energy at 298.15K	-616.590140
HF Energy	-616.316553
Nuclear repulsion energy	205.329648

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3046	6.54
2	A'	3145	3001	15.79
3	A'	3131	2988	16.98
4	A'	3095	2953	18.45
5	A'	3049	2910	28.18
6	A'	1748	1668	0.77
7	A'	1513	1444	13.15
8	A'	1494	1426	2.65
9	A'	1436	1371	3.29
10	A'	1355	1292	18.44
11	A'	1344	1282	18.82
12	A'	1315	1255	4.91
13	A'	1133	1081	0.12
14	A'	1057	1009	10.26
15	A'	923	881	9.59
16	A'	717	684	19.98
17	A'	588	562	5.61
18	A'	339	324	1.19
19	A'	175	167	0.79
20	A"	3143	2999	5.22
21	A"	3104	2962	18.59
22	A"	1495	1426	7.72
23	A"	1204	1149	3.68
24	A"	1079	1030	0.94
25	A"	991	946	40.66
26	A"	961	917	0.10
27	A"	727	694	0.34
28	A"	240	229	4.98
29	A"	204	194	1.77
30	A"	112	107	1.29

Unscaled Zero Point Vibrational Energy (zpe) 22005.1 cm^-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 20997.2 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/TZVP

A	B	C
0.34943	0.06012	0.05229

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

Geometric Data calculated at B2PLYP=FULL/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.313	0.303	0.000
C2	0.000	1.018	0.000
C3	1.217	0.484	0.000
C4	2.486	1.276	0.000
Cl5	-1.190	-1.503	0.000
H6	-1.894	0.564	0.882
H7	-1.894	0.564	-0.882
H8	-0.109	2.100	0.000
H9	1.313	-0.595	0.000
H10	2.292	2.348	0.000
H11	3.092	1.039	0.877
H12	3.092	1.039	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4947	2.5357	3.9217	1.8095	1.0882	1.0882	2.1628	2.7753	4.1441	4.5512	4.5512
C2	1.4947		1.3287	2.4998	2.7874	2.1383	2.1383	1.0876	2.0803	2.6497	3.2143	3.2143
C3	2.5357	1.3287		1.4965	3.1210	3.2346	3.2346	2.0904	1.0837	2.1519	2.1436	2.1436
C4	3.9217	2.4998	1.4965		4.6087	4.5251	4.5251	2.7234	2.2087	1.0898	1.0919	1.0919
Cl5	1.8095	2.7874	3.1210	4.6087		2.3545	2.3545	3.7613	2.6630	5.1916	5.0567	5.0567
H6	1.0882	2.1383	3.2346	4.5251	2.3545		1.7634	2.5146	3.5230	4.6350	5.0093	5.3090
H7	1.0882	2.1383	3.2346	4.5251	2.3545	1.7634		2.5146	3.5230	4.6350	5.3090	5.0093
H8	2.1628	1.0876	2.0904	2.7234	3.7613	2.5146	2.5146		3.0478	2.4137	3.4849	3.4849
H9	2.7753	2.0803	1.0837	2.2087	2.6630	3.5230	3.5230	3.0478		3.1019	2.5701	2.5701
H10	4.1441	2.6497	2.1519	1.0898	5.1916	4.6350	4.6350	2.4137	3.1019		1.7675	1.7675
H11	4.5512	3.2143	2.1436	1.0919	5.0567	5.0093	5.3090	3.4849	2.5701	1.7675		1.7540
H12	4.5512	3.2143	2.1436	1.0919	5.0567	5.3090	5.0093	3.4849	2.5701	1.7675	1.7540

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	127.727	C1	C2	H8	112.814
C2	C1	Cl5	114.711	C2	C1	H6	110.776
C2	C1	H7	110.776	C2	C3	C4	124.354
C2	C3	H9	118.807	C3	C2	H8	119.459
C3	C4	H10	111.653	C3	C4	H11	110.848
C3	C4	H12	110.848	C4	C3	H9	116.839
Cl5	C1	H6	105.997	Cl5	C1	H7	105.997
H6	C1	H7	108.235	H10	C4	H11	108.223
H10	C4	H12	108.223	H11	C4	H12	106.870

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULL/TZVP

	hartrees
Energy at 0K	-616.585627
Energy at 298.15K	-616.592697
HF Energy	-616.319160
Nuclear repulsion energy	201.091784

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3040	16.29
2	A	3171	3026	4.18
3	A	3156	3011	22.48
4	A	3135	2991	6.15
5	A	3116	2973	15.94
6	A	3105	2963	16.76
7	A	3051	2911	24.11
8	A	1733	1654	11.35
9	A	1511	1442	14.93
10	A	1499	1430	3.31
11	A	1494	1426	9.00
12	A	1434	1369	2.48
13	A	1362	1299	6.85
14	A	1347	1285	1.16
15	A	1305	1245	40.97
16	A	1219	1163	3.23
17	A	1136	1084	0.71
18	A	1104	1053	2.59
19	A	1078	1029	1.42
20	A	997	951	41.18
21	A	966	921	9.66
22	A	895	854	3.33
23	A	801	764	12.38
24	A	685	654	59.02
25	A	500	477	1.65
26	A	355	338	4.03
27	A	281	268	1.98
28	A	209	200	1.19
29	A	159	152	2.35
30	A	90	85	0.40

Unscaled Zero Point Vibrational Energy (zpe) 22039.2 cm^-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 21029.8 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/TZVP

A	B	C
0.48248	0.04912	0.04730

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

Geometric Data calculated at B2PLYP=FULL/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.768	0.841	0.090
C2	0.522	0.205	0.452
C3	1.595	0.221	-0.338
C4	2.917	-0.390	-0.000
Cl5	-2.097	-0.407	-0.093
H6	-1.125	1.517	0.861
H7	-0.709	1.365	-0.859
H8	0.563	-0.289	1.418
H9	1.521	0.710	-1.305
H10	2.898	-0.861	0.981
H11	3.193	-1.146	-0.738
H12	3.708	0.362	-0.004

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4837	2.4801	3.8863	1.8316	1.0862	1.0856	2.1933	2.6839	4.1393	4.5082	4.5031
C2	1.4837		1.3322	2.5085	2.7441	2.1458	2.1405	1.0849	2.0837	2.6572	3.2208	3.2225
C3	2.4801	1.3322		1.4950	3.7527	3.2428	2.6245	2.0990	1.0868	2.1472	2.1410	2.1441
C4	3.8863	2.5085	1.4950		5.0145	4.5518	4.1188	2.7498	2.2052	1.0893	1.0920	1.0920
Cl5	1.8316	2.7441	3.7527	5.0145		2.3570	2.3774	3.0611	3.9755	5.1291	5.3799	5.8565
H6	1.0862	2.1458	3.2428	4.5518	2.3570		1.7762	2.5340	3.5138	4.6754	5.3196	5.0445
H7	1.0856	2.1405	2.6245	4.1188	2.3774	1.7762		3.0879	2.3665	4.6212	4.6417	4.6096
H8	2.1933	1.0849	2.0990	2.7498	3.0611	2.5340	3.0879		3.0544	2.4435	3.5071	3.5127
H9	2.6839	2.0837	1.0868	2.2052	3.9755	3.5138	2.3665	3.0544		3.0979	2.5618	2.5688
H10	4.1393	2.6572	2.1472	1.0893	5.1291	4.6754	4.6212	2.4435	3.0979		1.7679	1.7682
H11	4.5082	3.2208	2.1410	1.0920	5.3799	5.3196	4.6417	3.5071	2.5618	1.7679		1.7547
H12	4.5031	3.2225	2.1441	1.0920	5.8565	5.0445	4.6096	3.5127	2.5688	1.7682	1.7547

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	123.379	C1	C2	H8	116.418
C2	C1	Cl5	111.296	C2	C1	H6	112.306
C2	C1	H7	111.902	C2	C3	C4	124.965
C2	C3	H9	118.601	C3	C2	H8	120.203
C3	C4	H10	111.410	C3	C4	H11	110.742
C3	C4	H12	110.996	C4	C3	H9	116.435
Cl5	C1	H6	104.869	Cl5	C1	H7	106.340
H6	C1	H7	109.736	H10	C4	H11	108.292
H10	C4	H12	108.317	H11	C4	H12	106.923

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/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: B2PLYP=FULL/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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