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 MP2=FULL/6-31G

	hartrees
Energy at 0K	-615.339763
Energy at 298.15K	-615.346778
HF Energy	-614.927059
Nuclear repulsion energy	201.287019

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 MP2=FULL/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3037	8.51
2	A'	3141	2984	25.22
3	A'	3135	2978	13.74
4	A'	3119	2963	14.30
5	A'	3050	2898	26.72
6	A'	1739	1652	0.68
7	A'	1572	1494	9.91
8	A'	1552	1474	2.29
9	A'	1492	1417	3.88
10	A'	1388	1319	16.09
11	A'	1378	1309	7.31
12	A'	1332	1266	10.82
13	A'	1152	1094	1.13
14	A'	1087	1033	6.80
15	A'	943	896	8.03
16	A'	684	650	15.28
17	A'	569	540	8.58
18	A'	336	319	1.17
19	A'	175	167	1.27
20	A"	3184	3025	7.81
21	A"	3124	2968	24.60
22	A"	1553	1475	6.89
23	A"	1218	1158	2.63
24	A"	1124	1068	0.04
25	A"	1007	957	44.04
26	A"	980	931	0.13
27	A"	742	705	0.35
28	A"	239	227	5.83
29	A"	189	180	0.67
30	A"	85	80	1.80

Unscaled Zero Point Vibrational Energy (zpe) 22241.4 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 21131.6 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 MP2=FULL/6-31G

A	B	C
0.32910	0.05813	0.05035

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.332	0.343	0.000
C2	0.000	1.049	0.000
C3	1.233	0.498	0.000
C4	2.519	1.299	0.000
Cl5	-1.205	-1.550	0.000
H6	-1.919	0.577	0.894
H7	-1.919	0.577	-0.894
H8	-0.101	2.140	0.000
H9	1.334	-0.589	0.000
H10	2.310	2.378	0.000
H11	3.129	1.069	0.886
H12	3.129	1.069	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5075	2.5696	3.9679	1.8967	1.0947	1.0947	2.1788	2.8237	4.1722	4.6054	4.6054
C2	1.5075		1.3507	2.5315	2.8643	2.1692	2.1692	1.0962	2.1122	2.6652	3.2519	3.2519
C3	2.5696	1.3507		1.5152	3.1835	3.2775	3.2775	2.1163	1.0913	2.1671	2.1692	2.1692
C4	3.9679	2.5315	1.5152		4.6884	4.5847	4.5847	2.7520	2.2291	1.0995	1.1000	1.1000
Cl5	1.8967	2.8643	3.1835	4.6884		2.4146	2.4146	3.8517	2.7142	5.2709	5.1402	5.1402
H6	1.0947	2.1692	3.2775	4.5847	2.4146		1.7873	2.5593	3.5692	4.6831	5.0720	5.3752
H7	1.0947	2.1692	3.2775	4.5847	2.4146	1.7873		2.5593	3.5692	4.6831	5.3752	5.0720
H8	2.1788	1.0962	2.1163	2.7520	3.8517	2.5593	2.5593		3.0836	2.4228	3.5164	3.5164
H9	2.8237	2.1122	1.0913	2.2291	2.7142	3.5692	3.5692	3.0836		3.1237	2.5993	2.5993
H10	4.1722	2.6652	2.1671	1.0995	5.2709	4.6831	4.6831	2.4228	3.1237		1.7805	1.7805
H11	4.6054	3.2519	2.1692	1.1000	5.1402	5.0720	5.3752	3.5164	2.5993	1.7805		1.7726
H12	4.6054	3.2519	2.1692	1.1000	5.1402	5.3752	5.0720	3.5164	2.5993	1.7805	1.7726

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	127.978	C1	C2	H8	112.645
C2	C1	Cl5	114.091	C2	C1	H6	111.960
C2	C1	H7	111.960	C2	C3	C4	123.991
C2	C3	H9	119.379	C3	C2	H8	119.378
C3	C4	H10	110.958	C3	C4	H11	111.093
C3	C4	H12	111.093	C4	C3	H9	116.631
Cl5	C1	H6	104.428	Cl5	C1	H7	104.428
H6	C1	H7	109.442	H10	C4	H11	108.094
H10	C4	H12	108.094	H11	C4	H12	107.361

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-615.342638
Energy at 298.15K	-615.349642
HF Energy	-614.930456
Nuclear repulsion energy	197.015819

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 MP2=FULL/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3053	10.36
2	A	3176	3017	13.67
3	A	3154	2997	32.37
4	A	3137	2980	5.30
5	A	3134	2978	14.30
6	A	3125	2969	21.86
7	A	3052	2899	23.24
8	A	1721	1636	8.30
9	A	1569	1491	10.37
10	A	1552	1474	8.03
11	A	1547	1470	4.54
12	A	1492	1417	3.88
13	A	1397	1327	2.52
14	A	1375	1307	0.07
15	A	1332	1265	48.32
16	A	1239	1177	3.43
17	A	1151	1094	0.77
18	A	1124	1068	1.30
19	A	1117	1062	5.79
20	A	1012	961	37.70
21	A	985	936	10.19
22	A	898	853	2.65
23	A	808	768	8.19
24	A	637	605	62.50
25	A	501	476	2.26
26	A	343	326	3.97
27	A	282	268	1.88
28	A	196	186	1.34
29	A	154	146	2.03
30	A	84	80	0.60

Unscaled Zero Point Vibrational Energy (zpe) 22252.6 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 21142.2 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 MP2=FULL/6-31G

A	B	C
0.45306	0.04730	0.04544

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.750	0.884	0.061
C2	0.547	0.253	0.456
C3	1.626	0.197	-0.362
C4	2.960	-0.411	0.015
Cl5	-2.149	-0.424	-0.077
H6	-1.132	1.590	0.801
H7	-0.701	1.350	-0.927
H8	0.596	-0.173	1.460
H9	1.550	0.615	-1.372
H10	2.930	-0.809	1.038
H11	3.224	-1.233	-0.666
H12	3.767	0.334	-0.040

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4947	2.5087	3.9290	1.9200	1.0923	1.0935	2.2108	2.7227	4.1666	4.5605	4.5516
C2	1.4947		1.3550	2.5410	2.8296	2.1740	2.1615	1.0928	2.1156	2.6735	3.2608	3.2596
C3	2.5087	1.3550		1.5134	3.8357	3.3016	2.6578	2.1257	1.0952	2.1621	2.1659	2.1700
C4	3.9290	2.5410	1.5134		5.1090	4.6222	4.1701	2.7806	2.2274	1.0989	1.1000	1.1001
Cl5	1.9200	2.8296	3.8357	5.1090		2.4212	2.4422	3.1561	4.0539	5.2135	5.4645	5.9644
H6	1.0923	2.1740	3.3016	4.6222	2.4212		1.7970	2.5560	3.5868	4.7238	5.3942	5.1275
H7	1.0935	2.1615	2.6578	4.1701	2.4422	1.7970		3.1151	2.4096	4.6595	4.7060	4.6678
H8	2.2108	1.0928	2.1257	2.7806	3.1561	2.5560	3.1151		3.0905	2.4551	3.5424	3.5447
H9	2.7227	2.1156	1.0952	2.2274	4.0539	3.5868	2.4096	3.0905		3.1210	2.5913	2.6017
H10	4.1666	2.6735	2.1621	1.0989	5.2135	4.7238	4.6595	2.4551	3.1210		1.7808	1.7812
H11	4.5605	3.2608	2.1659	1.1000	5.4645	5.3942	4.7060	3.5424	2.5913	1.7808		1.7733
H12	4.5516	3.2596	2.1700	1.1001	5.9644	5.1275	4.6678	3.5447	2.6017	1.7812	1.7733

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	123.295	C1	C2	H8	116.533
C2	C1	Cl5	111.315	C2	C1	H6	113.438
C2	C1	H7	112.332	C2	C3	C4	124.628
C2	C3	H9	119.025	C3	C2	H8	120.172
C3	C4	H10	110.713	C3	C4	H11	110.952
C3	C4	H12	111.278	C4	C3	H9	116.348
Cl5	C1	H6	103.549	Cl5	C1	H7	104.938
H6	C1	H7	110.595	H10	C4	H11	108.156
H10	C4	H12	108.192	H11	C4	H12	107.412

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=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: MP2=FULL/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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