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	-615.738742
Energy at 298.15K	-615.745867
HF Energy	-615.019888
Nuclear repulsion energy	206.194149

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'	3269	3054	6.73
2	A'	3227	3015	24.30
3	A'	3224	3013	3.45
4	A'	3155	2948	19.62
5	A'	3122	2917	23.40
6	A'	1779	1662	0.39
7	A'	1556	1454	8.73
8	A'	1535	1434	2.66
9	A'	1469	1373	3.09
10	A'	1386	1295	33.35
11	A'	1359	1270	3.56
12	A'	1339	1251	0.56
13	A'	1161	1085	0.03
14	A'	1087	1016	8.21
15	A'	948	885	7.84
16	A'	758	708	16.04
17	A'	601	561	2.46
18	A'	343	320	0.86
19	A'	180	168	0.69
20	A"	3214	3003	7.09
21	A"	3205	2995	18.34
22	A"	1541	1440	5.20
23	A"	1245	1163	2.22
24	A"	1096	1024	0.42
25	A"	1014	948	31.72
26	A"	983	919	0.36
27	A"	726	678	0.18
28	A"	239	224	4.23
29	A"	199	186	1.10
30	A"	104	98	1.49

Unscaled Zero Point Vibrational Energy (zpe) 22531.6 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 21053.5 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
0.35335	0.06066	0.05278

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	-1.313	0.295	0.000
C2	0.000	1.012	0.000
C3	1.219	0.467	0.000
C4	2.486	1.261	0.000
Cl5	-1.191	-1.483	0.000
H6	-1.894	0.568	0.879
H7	-1.894	0.568	-0.879
H8	-0.100	2.093	0.000
H9	1.312	-0.612	0.000
H10	2.283	2.330	0.000
H11	3.091	1.030	0.876
H12	3.091	1.030	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4958	2.5377	3.9196	1.7822	1.0884	1.0884	2.1688	2.7766	4.1315	4.5496	4.5496
C2	1.4958		1.3354	2.4983	2.7645	2.1345	2.1345	1.0858	2.0871	2.6359	3.2126	3.2126
C3	2.5377	1.3354		1.4954	3.0997	3.2362	3.2362	2.0941	1.0822	2.1455	2.1419	2.1419
C4	3.9196	2.4983	1.4954		4.5878	4.5205	4.5205	2.7165	2.2104	1.0880	1.0897	1.0897
Cl5	1.7822	2.7645	3.0997	4.5878		2.3397	2.3397	3.7387	2.6498	5.1579	5.0410	5.0410
H6	1.0884	2.1345	3.2362	4.5205	2.3397		1.7576	2.5130	3.5270	4.6173	5.0059	5.3046
H7	1.0884	2.1345	3.2362	4.5205	2.3397	1.7576		2.5130	3.5270	4.6173	5.3046	5.0059
H8	2.1688	1.0858	2.0941	2.7165	3.7387	2.5130	2.5130		3.0509	2.3945	3.4757	3.4757
H9	2.7766	2.0871	1.0822	2.2104	2.6498	3.5270	3.5270	3.0509		3.0977	2.5741	2.5741
H10	4.1315	2.6359	2.1455	1.0880	5.1579	4.6173	4.6173	2.3945	3.0977		1.7641	1.7641
H11	4.5496	3.2126	2.1419	1.0897	5.0410	5.0059	5.3046	3.4757	2.5741	1.7641		1.7525
H12	4.5496	3.2126	2.1419	1.0897	5.0410	5.3046	5.0059	3.4757	2.5741	1.7641	1.7525

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	127.267	C1	C2	H8	113.347
C2	C1	Cl5	114.710	C2	C1	H6	110.379
C2	C1	H7	110.379	C2	C3	C4	123.812
C2	C3	H9	119.004	C3	C2	H8	119.386
C3	C4	H10	111.329	C3	C4	H11	110.935
C3	C4	H12	110.935	C4	C3	H9	117.184
Cl5	C1	H6	106.682	Cl5	C1	H7	106.682
H6	C1	H7	107.691	H10	C4	H11	108.213
H10	C4	H12	108.213	H11	C4	H12	107.058

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	-615.740871
Energy at 298.15K	-615.747977
HF Energy	-615.022433
Nuclear repulsion energy	201.926333

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	3254	3040	17.16
2	A	3239	3027	2.33
3	A	3237	3025	23.68
4	A	3224	3012	3.41
5	A	3206	2996	16.15
6	A	3170	2962	17.73
7	A	3124	2919	20.47
8	A	1767	1651	6.44
9	A	1554	1452	9.43
10	A	1540	1439	6.01
11	A	1537	1436	2.74
12	A	1468	1372	2.31
13	A	1390	1299	14.18
14	A	1362	1273	3.82
15	A	1338	1250	32.65
16	A	1249	1167	1.89
17	A	1165	1088	0.51
18	A	1137	1062	2.69
19	A	1096	1024	0.88
20	A	1020	953	30.00
21	A	982	918	8.13
22	A	914	854	2.09
23	A	815	762	24.68
24	A	736	687	29.82
25	A	501	468	1.52
26	A	365	341	2.08
27	A	281	263	1.84
28	A	204	191	0.95
29	A	161	150	1.84
30	A	86	80	0.42

Unscaled Zero Point Vibrational Energy (zpe) 22560.6 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 21080.6 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
0.49630	0.04931	0.04757

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	-0.780	0.817	0.116
C2	0.513	0.167	0.454
C3	1.595	0.241	-0.330
C4	2.916	-0.380	-0.011
Cl5	-2.089	-0.395	-0.106
H6	-1.118	1.480	0.908
H7	-0.704	1.381	-0.809
H8	0.554	-0.382	1.388
H9	1.523	0.786	-1.266
H10	2.881	-0.906	0.940
H11	3.207	-1.091	-0.784
H12	3.701	0.374	0.044

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4862	2.4841	3.8869	1.7973	1.0869	1.0864	2.1983	2.6858	4.1289	4.5105	4.5028
C2	1.4862		1.3382	2.5077	2.7205	2.1429	2.1337	1.0838	2.0885	2.6444	3.2205	3.2203
C3	2.4841	1.3382		1.4941	3.7455	3.2293	2.6108	2.1033	1.0854	2.1407	2.1398	2.1425
C4	3.8869	2.5077	1.4941		5.0061	4.5364	4.1043	2.7454	2.2081	1.0875	1.0896	1.0897
Cl5	1.7973	2.7205	3.7455	5.0061		2.3418	2.3589	3.0358	3.9734	5.1045	5.3848	5.8424
H6	1.0869	2.1429	3.2293	4.5364	2.3418		1.7689	2.5481	3.4901	4.6569	5.3084	5.0189
H7	1.0864	2.1337	2.6108	4.1043	2.3589	1.7689		3.0851	2.3501	4.5983	4.6270	4.5984
H8	2.1983	1.0838	2.1033	2.7454	3.0358	2.5481	3.0851		3.0572	2.4270	3.5015	3.5043
H9	2.6858	2.0885	1.0854	2.2081	3.9734	3.4901	2.3501	3.0572		3.0943	2.5674	2.5744
H10	4.1289	2.6444	2.1407	1.0875	5.1045	4.6569	4.5983	2.4270	3.0943		1.7645	1.7647
H11	4.5105	3.2205	2.1398	1.0896	5.3848	5.3084	4.6270	3.5015	2.5674	1.7645		1.7534
H12	4.5028	3.2203	2.1425	1.0897	5.8424	5.0189	4.5984	3.5043	2.5744	1.7647	1.7534

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	123.080	C1	C2	H8	116.735
C2	C1	Cl5	111.548	C2	C1	H6	111.838
C2	C1	H7	111.124	C2	C3	C4	124.503
C2	C3	H9	118.645	C3	C2	H8	120.184
C3	C4	H10	111.055	C3	C4	H11	110.854
C3	C4	H12	111.067	C4	C3	H9	116.852
Cl5	C1	H6	105.933	Cl5	C1	H7	107.187
H6	C1	H7	108.965	H10	C4	H11	108.288
H10	C4	H12	108.297	H11	C4	H12	107.138

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-)