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 CCSD=FULL/cc-pVDZ

	hartrees
Energy at 0K	-615.807157
Energy at 298.15K	-615.814242
HF Energy	-615.042225
Nuclear repulsion energy	204.222849

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 CCSD=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3210	6.51
2	A'	3164	3164	18.72
3	A'	3153	3153	14.32
4	A'	3099	3099	21.96
5	A'	3059	3059	29.52
6	A'	1779	1779	0.44
7	A'	1494	1494	9.08
8	A'	1481	1481	1.15
9	A'	1424	1424	2.35
10	A'	1340	1340	26.53
11	A'	1328	1328	10.10
12	A'	1308	1308	0.74
13	A'	1137	1137	0.15
14	A'	1066	1066	9.20
15	A'	925	925	6.73
16	A'	734	734	15.96
17	A'	590	590	3.12
18	A'	336	336	0.93
19	A'	176	176	0.65
20	A"	3153	3153	8.49
21	A"	3131	3131	20.24
22	A"	1482	1482	5.32
23	A"	1208	1208	2.39
24	A"	1070	1070	0.99
25	A"	998	998	28.89
26	A"	956	956	0.13
27	A"	728	728	0.24
28	A"	237	237	3.94
29	A"	200	200	1.23
30	A"	108	108	1.29

Unscaled Zero Point Vibrational Energy (zpe) 22037.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22037.2 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 CCSD=FULL/cc-pVDZ

A	B	C
0.34722	0.05950	0.05179

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

Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.324	0.295	0.000
C2	0.000	1.019	0.000
C3	1.229	0.476	0.000
C4	2.507	1.278	0.000
Cl5	-1.200	-1.499	0.000
H6	-1.913	0.569	0.891
H7	-1.913	0.569	-0.891
H8	-0.107	2.115	0.000
H9	1.329	-0.616	0.000
H10	2.305	2.362	0.000
H11	3.119	1.039	0.889
H12	3.119	1.039	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5093	2.5597	3.9549	1.7986	1.1023	1.1023	2.1888	2.8056	4.1766	4.5915	4.5915
C2	1.5093		1.3439	2.5200	2.7898	2.1577	2.1577	1.1006	2.1076	2.6677	3.2428	3.2428
C3	2.5597	1.3439		1.5085	3.1308	3.2672	3.2672	2.1147	1.0967	2.1718	2.1626	2.1626
C4	3.9549	2.5200	1.5085		4.6317	4.5639	4.5639	2.7448	2.2303	1.1032	1.1051	1.1051
Cl5	1.7986	2.7898	3.1308	4.6317		2.3617	2.3617	3.7753	2.6791	5.2152	5.0876	5.0876
H6	1.1023	2.1577	3.2672	4.5639	2.3617		1.7819	2.5383	3.5650	4.6691	5.0534	5.3576
H7	1.1023	2.1577	3.2672	4.5639	2.3617	1.7819		2.5383	3.5650	4.6691	5.3576	5.0534
H8	2.1888	1.1006	2.1147	2.7448	3.7753	2.5383	2.5383		3.0858	2.4251	3.5150	3.5150
H9	2.8056	2.1076	1.0967	2.2303	2.6791	3.5650	3.5650	3.0858		3.1345	2.5944	2.5944
H10	4.1766	2.6677	2.1718	1.1032	5.2152	4.6691	4.6691	2.4251	3.1345		1.7900	1.7900
H11	4.5915	3.2428	2.1626	1.1051	5.0876	5.0534	5.3576	3.5150	2.5944	1.7900		1.7771
H12	4.5915	3.2428	2.1626	1.1051	5.0876	5.3576	5.0534	3.5150	2.5944	1.7900	1.7771

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	127.476	C1	C2	H8	113.064
C2	C1	Cl5	114.719	C2	C1	H6	110.454
C2	C1	H7	110.454	C2	C3	C4	124.026
C2	C3	H9	119.091	C3	C2	H8	119.460
C3	C4	H10	111.581	C3	C4	H11	110.732
C3	C4	H12	110.732	C4	C3	H9	116.884
Cl5	C1	H6	106.522	Cl5	C1	H7	106.522
H6	C1	H7	107.850	H10	C4	H11	108.300
H10	C4	H12	108.300	H11	C4	H12	107.038

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCSD=FULL/cc-pVDZ

	hartrees
Energy at 0K	-615.808829
Energy at 298.15K	-615.815886
HF Energy	-615.044648
Nuclear repulsion energy	200.054104

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 CCSD=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3193	17.82
2	A	3177	3177	3.56
3	A	3171	3171	23.83
4	A	3154	3154	5.31
5	A	3133	3133	18.46
6	A	3114	3114	19.10
7	A	3061	3061	27.30
8	A	1769	1769	6.31
9	A	1493	1493	10.86
10	A	1486	1486	1.28
11	A	1482	1482	6.08
12	A	1423	1423	2.07
13	A	1347	1347	8.24
14	A	1329	1329	1.80
15	A	1287	1287	35.60
16	A	1212	1212	1.11
17	A	1129	1129	0.47
18	A	1117	1117	1.37
19	A	1069	1069	1.37
20	A	1002	1002	28.89
21	A	955	955	7.05
22	A	897	897	1.94
23	A	804	804	16.94
24	A	720	720	34.46
25	A	491	491	1.34
26	A	361	361	2.07
27	A	275	275	1.91
28	A	204	204	0.88
29	A	160	160	1.72
30	A	86	86	0.36

Unscaled Zero Point Vibrational Energy (zpe) 22050.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22050.8 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 CCSD=FULL/cc-pVDZ

A	B	C
0.48902	0.04842	0.04668

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

Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.787	0.822	0.132
C2	0.516	0.149	0.452
C3	1.613	0.258	-0.320
C4	2.943	-0.385	-0.018
Cl5	-2.108	-0.395	-0.114
H6	-1.125	1.470	0.956
H7	-0.720	1.417	-0.792
H8	0.543	-0.449	1.373
H9	1.553	0.854	-1.243
H10	2.904	-0.964	0.920
H11	3.242	-1.065	-0.835
H12	3.736	0.379	0.077

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5007	2.5065	3.9230	1.8132	1.1011	1.1003	2.2191	2.7145	4.1756	4.5531	4.5451
C2	1.5007		1.3461	2.5291	2.7387	2.1659	2.1632	1.0983	2.1086	2.6764	3.2502	3.2504
C3	2.5065	1.3461		1.5077	3.7838	3.2550	2.6471	2.1237	1.1002	2.1676	2.1611	2.1633
C4	3.9230	2.5291	1.5077		5.0521	4.5757	4.1545	2.7742	2.2286	1.1028	1.1050	1.1050
Cl5	1.8132	2.7387	3.7838	5.0521		2.3634	2.3808	3.0399	4.0303	5.1495	5.4402	5.8985
H6	1.1011	2.1659	3.2550	4.5757	2.3634		1.7946	2.5766	3.5199	4.7075	5.3580	5.0594
H7	1.1003	2.1632	2.6471	4.1545	2.3808	1.7946		3.1241	2.3851	4.6617	4.6754	4.6571
H8	2.2191	1.0983	2.1237	2.7742	3.0399	2.5766	3.1241		3.0920	2.4586	3.5409	3.5440
H9	2.7145	2.1086	1.1002	2.2286	4.0303	3.5199	2.3851	3.0920		3.1318	2.5888	2.5947
H10	4.1756	2.6764	2.1676	1.1028	5.1495	4.7075	4.6617	2.4586	3.1318		1.7902	1.7904
H11	4.5531	3.2502	2.1611	1.1050	5.4402	5.3580	4.6754	3.5409	2.5888	1.7902		1.7781
H12	4.5451	3.2504	2.1633	1.1050	5.8985	5.0594	4.6571	3.5440	2.5947	1.7904	1.7781

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	123.298	C1	C2	H8	116.401
C2	C1	Cl5	111.113	C2	C1	H6	111.786
C2	C1	H7	111.620	C2	C3	C4	124.714
C2	C3	H9	118.734	C3	C2	H8	120.300
C3	C4	H10	111.320	C3	C4	H11	110.674
C3	C4	H12	110.843	C4	C3	H9	116.553
Cl5	C1	H6	105.772	Cl5	C1	H7	107.051
H6	C1	H7	109.224	H10	C4	H11	108.360
H10	C4	H12	108.368	H11	C4	H12	107.133

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCSD=FULL/cc-pVDZ

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: CCSD=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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