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 CCD/cc-pVDZ

	hartrees
Energy at 0K	-615.787932
Energy at 298.15K	-615.795023
HF Energy	-615.042154
Nuclear repulsion energy	204.197786

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3072	6.53
2	A'	3165	3028	18.45
3	A'	3155	3019	13.92
4	A'	3099	2965	21.87
5	A'	3060	2928	28.25
6	A'	1787	1710	0.26
7	A'	1494	1429	9.01
8	A'	1482	1417	1.26
9	A'	1425	1363	2.30
10	A'	1345	1286	28.41
11	A'	1331	1274	7.19
12	A'	1309	1253	0.43
13	A'	1137	1088	0.12
14	A'	1067	1021	8.73
15	A'	927	887	6.63
16	A'	742	710	14.98
17	A'	592	567	2.71
18	A'	337	322	0.88
19	A'	177	169	0.65
20	A"	3152	3016	8.48
21	A"	3134	2998	19.79
22	A"	1482	1418	5.35
23	A"	1212	1159	2.38
24	A"	1071	1025	1.00
25	A"	999	956	29.14
26	A"	958	917	0.26
27	A"	729	697	0.18
28	A"	237	227	3.91
29	A"	199	191	1.23
30	A"	107	103	1.27

Unscaled Zero Point Vibrational Energy (zpe) 22061.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 21105.8 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 CCD/cc-pVDZ

A	B	C
0.34786	0.05944	0.05176

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.324	0.292	0.000
C2	0.000	1.018	0.000
C3	1.229	0.477	0.000
C4	2.506	1.282	0.000
Cl5	-1.200	-1.500	0.000
H6	-1.913	0.567	0.891
H7	-1.913	0.567	-0.891
H8	-0.109	2.114	0.000
H9	1.332	-0.616	0.000
H10	2.302	2.367	0.000
H11	3.119	1.044	0.889
H12	3.119	1.044	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5104	2.5601	3.9562	1.7968	1.1032	1.1032	2.1902	2.8069	4.1776	4.5936	4.5936
C2	1.5104		1.3430	2.5198	2.7898	2.1586	2.1586	1.1013	2.1079	2.6676	3.2434	3.2434
C3	2.5601	1.3430		1.5096	3.1319	3.2677	3.2677	2.1144	1.0974	2.1731	2.1645	2.1645
C4	3.9562	2.5198	1.5096		4.6341	4.5648	4.5648	2.7441	2.2317	1.1040	1.1059	1.1059
Cl5	1.7968	2.7898	3.1319	4.6341		2.3617	2.3617	3.7755	2.6816	5.2168	5.0912	5.0912
H6	1.1032	2.1586	3.2677	4.5648	2.3617		1.7828	2.5386	3.5671	4.6691	5.0551	5.3596
H7	1.1032	2.1586	3.2677	4.5648	2.3617	1.7828		2.5386	3.5671	4.6691	5.3596	5.0551
H8	2.1902	1.1013	2.1144	2.7441	3.7755	2.5386	2.5386		3.0866	2.4237	3.5149	3.5149
H9	2.8069	2.1079	1.0974	2.2317	2.6816	3.5671	3.5671	3.0866		3.1363	2.5965	2.5965
H10	4.1776	2.6676	2.1731	1.1040	5.2168	4.6691	4.6691	2.4237	3.1363		1.7910	1.7910
H11	4.5936	3.2434	2.1645	1.1059	5.0912	5.0551	5.3596	3.5149	2.5965	1.7910		1.7784
H12	4.5936	3.2434	2.1645	1.1059	5.0912	5.3596	5.0551	3.5149	2.5965	1.7910	1.7784

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	127.495	C1	C2	H8	113.056
C2	C1	Cl5	114.759	C2	C1	H6	110.392
C2	C1	H7	110.392	C2	C3	C4	123.996
C2	C3	H9	119.137	C3	C2	H8	119.449
C3	C4	H10	111.559	C3	C4	H11	110.755
C3	C4	H12	110.755	C4	C3	H9	116.866
Cl5	C1	H6	106.591	Cl5	C1	H7	106.591
H6	C1	H7	107.799	H10	C4	H11	108.285
H10	C4	H12	108.285	H11	C4	H12	107.042

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-615.789685
Energy at 298.15K	-615.796753
HF Energy	-615.044568
Nuclear repulsion energy	200.055729

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3055	17.30
2	A	3177	3040	4.78
3	A	3173	3035	22.82
4	A	3157	3020	5.27
5	A	3135	3000	18.00
6	A	3114	2979	18.99
7	A	3062	2929	26.02
8	A	1777	1700	5.23
9	A	1493	1429	10.60
10	A	1486	1421	1.36
11	A	1481	1417	6.10
12	A	1424	1363	1.89
13	A	1349	1291	8.91
14	A	1331	1274	1.93
15	A	1291	1235	33.01
16	A	1214	1161	1.07
17	A	1131	1082	0.47
18	A	1117	1069	1.38
19	A	1070	1024	1.32
20	A	1003	960	29.36
21	A	956	915	6.87
22	A	899	860	1.84
23	A	809	774	18.69
24	A	728	697	29.59
25	A	491	470	1.34
26	A	363	347	1.75
27	A	275	263	1.92
28	A	204	196	0.88
29	A	160	153	1.68
30	A	86	83	0.38

Unscaled Zero Point Vibrational Energy (zpe) 22075.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 21119.7 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 CCD/cc-pVDZ

A	B	C
0.48914	0.04842	0.04668

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.788	0.821	0.132
C2	0.516	0.149	0.452
C3	1.612	0.258	-0.320
C4	2.943	-0.384	-0.018
Cl5	-2.108	-0.395	-0.114
H6	-1.126	1.470	0.956
H7	-0.720	1.417	-0.792
H8	0.544	-0.449	1.374
H9	1.552	0.854	-1.244
H10	2.905	-0.963	0.921
H11	3.243	-1.066	-0.835
H12	3.737	0.380	0.076

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5020	2.5069	3.9245	1.8111	1.1020	1.1011	2.2207	2.7151	4.1770	4.5551	4.5473
C2	1.5020		1.3452	2.5291	2.7388	2.1670	2.1639	1.0991	2.1086	2.6765	3.2509	3.2510
C3	2.5069	1.3452		1.5087	3.7826	3.2552	2.6468	2.1236	1.1009	2.1688	2.1629	2.1650
C4	3.9245	2.5291	1.5087		5.0521	4.5768	4.1552	2.7740	2.2301	1.1036	1.1057	1.1058
Cl5	1.8111	2.7388	3.7826	5.0521		2.3634	2.3804	3.0414	4.0288	5.1499	5.4407	5.8991
H6	1.1020	2.1670	3.2552	4.5768	2.3634		1.7953	2.5780	3.5205	4.7085	5.3599	5.0610
H7	1.1011	2.1639	2.6468	4.1552	2.3804	1.7953		3.1256	2.3843	4.6627	4.6770	4.6581
H8	2.2207	1.0991	2.1236	2.7740	3.0414	2.5780	3.1256		3.0928	2.4579	3.5414	3.5443
H9	2.7151	2.1086	1.1009	2.2301	4.0288	3.5205	2.3843	3.0928		3.1338	2.5910	2.5969
H10	4.1770	2.6765	2.1688	1.1036	5.1499	4.7085	4.6627	2.4579	3.1338		1.7913	1.7914
H11	4.5551	3.2509	2.1629	1.1057	5.4407	5.3599	4.6770	3.5414	2.5910	1.7913		1.7793
H12	4.5473	3.2510	2.1650	1.1058	5.8991	5.0610	4.6581	3.5443	2.5969	1.7914	1.7793

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	123.302	C1	C2	H8	116.392
C2	C1	Cl5	111.169	C2	C1	H6	111.732
C2	C1	H7	111.537	C2	C3	C4	124.695
C2	C3	H9	118.753	C3	C2	H8	120.304
C3	C4	H10	111.301	C3	C4	H11	110.699
C3	C4	H12	110.863	C4	C3	H9	116.552
Cl5	C1	H6	105.867	Cl5	C1	H7	107.115
H6	C1	H7	109.159	H10	C4	H11	108.346
H10	C4	H12	108.354	H11	C4	H12	107.135

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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