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 QCISD/6-31+G**

	hartrees
Energy at 0K	-615.775725
Energy at 298.15K	-615.782774
HF Energy	-615.023718
Nuclear repulsion energy	205.134437

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 QCISD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3066	7.90
2	A'	3195	3021	20.07
3	A'	3178	3004	19.34
4	A'	3134	2963	20.72
5	A'	3089	2920	31.84
6	A'	1779	1682	0.66
7	A'	1543	1458	10.46
8	A'	1526	1443	3.04
9	A'	1466	1386	3.60
10	A'	1386	1311	35.79
11	A'	1359	1284	4.32
12	A'	1341	1267	0.80
13	A'	1151	1088	0.05
14	A'	1078	1019	7.73
15	A'	939	888	7.19
16	A'	740	700	17.58
17	A'	594	561	3.27
18	A'	339	321	0.86
19	A'	177	167	0.68
20	A"	3186	3012	5.20
21	A"	3157	2984	20.97
22	A"	1522	1439	5.70
23	A"	1225	1158	4.04
24	A"	1088	1028	2.31
25	A"	997	943	39.77
26	A"	980	926	3.00
27	A"	725	685	0.33
28	A"	233	220	5.33
29	A"	187	177	1.26
30	A"	91	86	1.24

Unscaled Zero Point Vibrational Energy (zpe) 22322.0 cm^-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 21103.2 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 QCISD/6-31+G**

A	B	C
0.35137	0.05985	0.05213

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

Geometric Data calculated at QCISD/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.319	0.292	0.000
C2	0.000	1.014	0.000
C3	1.226	0.475	0.000
C4	2.496	1.280	0.000
Cl5	-1.196	-1.496	0.000
H6	-1.899	0.564	0.882
H7	-1.899	0.564	-0.882
H8	-0.108	2.097	0.000
H9	1.331	-0.604	0.000
H10	2.288	2.351	0.000
H11	3.102	1.048	0.880
H12	3.102	1.048	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5040	2.5518	3.9415	1.7930	1.0898	1.0898	2.1734	2.7974	4.1536	4.5708	4.5708
C2	1.5040		1.3390	2.5105	2.7811	2.1416	2.1416	1.0882	2.0950	2.6500	3.2243	3.2243
C3	2.5518	1.3390		1.5038	3.1232	3.2480	3.2480	2.0999	1.0843	2.1555	2.1497	2.1497
C4	3.9415	2.5105	1.5038		4.6198	4.5397	4.5397	2.7300	2.2152	1.0911	1.0927	1.0927
Cl5	1.7930	2.7811	3.1232	4.6198		2.3489	2.3489	3.7545	2.6798	5.1907	5.0716	5.0716
H6	1.0898	2.1416	3.2480	4.5397	2.3489		1.7641	2.5167	3.5457	4.6371	5.0241	5.3240
H7	1.0898	2.1416	3.2480	4.5397	2.3489	1.7641		2.5167	3.5457	4.6371	5.3240	5.0241
H8	2.1734	1.0882	2.0999	2.7300	3.7545	2.5167	2.5167		3.0603	2.4101	3.4899	3.4899
H9	2.7974	2.0950	1.0843	2.2152	2.6798	3.5457	3.5457	3.0603		3.1060	2.5767	2.5767
H10	4.1536	2.6500	2.1555	1.0911	5.1907	4.6371	4.6371	2.4101	3.1060		1.7700	1.7700
H11	4.5708	3.2243	2.1497	1.0927	5.0716	5.0241	5.3240	3.4899	2.5767	1.7700		1.7591
H12	4.5708	3.2243	2.1497	1.0927	5.0716	5.3240	5.0241	3.4899	2.5767	1.7700	1.7591

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	127.583	C1	C2	H8	112.971
C2	C1	Cl5	114.747	C2	C1	H6	110.292
C2	C1	H7	110.292	C2	C3	C4	123.933
C2	C3	H9	119.277	C3	C2	H8	119.446
C3	C4	H10	111.342	C3	C4	H11	110.777
C3	C4	H12	110.777	C4	C3	H9	116.790
Cl5	C1	H6	106.577	Cl5	C1	H7	106.577
H6	C1	H7	108.063	H10	C4	H11	108.294
H10	C4	H12	108.294	H11	C4	H12	107.214

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-31+G**

	hartrees
Energy at 0K	-615.778230
Energy at 298.15K	-615.785300
HF Energy	-615.026433
Nuclear repulsion energy	201.043574

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 QCISD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3050	19.39
2	A	3210	3035	1.99
3	A	3203	3028	25.33
4	A	3181	3007	9.28
5	A	3158	2985	19.15
6	A	3149	2977	17.93
7	A	3090	2922	29.15
8	A	1770	1674	6.95
9	A	1541	1457	11.04
10	A	1525	1442	2.87
11	A	1522	1439	6.39
12	A	1466	1386	2.52
13	A	1389	1313	17.67
14	A	1361	1286	2.67
15	A	1336	1264	34.93
16	A	1240	1172	1.51
17	A	1158	1094	0.57
18	A	1123	1061	1.90
19	A	1090	1031	2.83
20	A	1000	946	42.86
21	A	980	926	6.47
22	A	909	859	1.97
23	A	807	763	20.27
24	A	722	682	34.82
25	A	498	471	1.37
26	A	360	341	2.04
27	A	280	264	1.96
28	A	198	188	1.09
29	A	158	149	1.73
30	A	85	81	0.44

Unscaled Zero Point Vibrational Energy (zpe) 22367.7 cm^-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 21146.5 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 QCISD/6-31+G**

A	B	C
0.49228	0.04884	0.04710

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

Geometric Data calculated at QCISD/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.784	0.822	0.119
C2	0.516	0.164	0.453
C3	1.603	0.246	-0.328
C4	2.931	-0.383	-0.012
Cl5	-2.099	-0.396	-0.107
H6	-1.121	1.480	0.918
H7	-0.710	1.391	-0.806
H8	0.550	-0.395	1.384
H9	1.538	0.800	-1.261
H10	2.896	-0.917	0.938
H11	3.219	-1.090	-0.793
H12	3.717	0.374	0.047

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4949	2.4960	3.9077	1.8071	1.0886	1.0879	2.2046	2.7007	4.1518	4.5294	4.5234
C2	1.4949		1.3413	2.5196	2.7324	2.1511	2.1433	1.0859	2.0948	2.6586	3.2306	3.2332
C3	2.4960	1.3413		1.5027	3.7640	3.2400	2.6251	2.1094	1.0877	2.1509	2.1481	2.1502
C4	3.9077	2.5196	1.5027		5.0308	4.5560	4.1273	2.7601	2.2141	1.0907	1.0927	1.0926
Cl5	1.8071	2.7324	3.7640	5.0308		2.3507	2.3688	3.0395	3.9987	5.1295	5.4071	5.8685
H6	1.0886	2.1511	3.2400	4.5560	2.3507		1.7746	2.5541	3.5044	4.6780	5.3269	5.0388
H7	1.0879	2.1433	2.6251	4.1273	2.3688	1.7746		3.0937	2.3682	4.6230	4.6472	4.6216
H8	2.2046	1.0859	2.1094	2.7601	3.0395	2.5541	3.0937		3.0660	2.4444	3.5144	3.5223
H9	2.7007	2.0948	1.0877	2.2141	3.9987	3.5044	2.3682	3.0660		3.1036	2.5732	2.5772
H10	4.1518	2.6586	2.1509	1.0907	5.1295	4.6780	4.6230	2.4444	3.1036		1.7703	1.7705
H11	4.5294	3.2306	2.1481	1.0927	5.4071	5.3269	4.6472	3.5144	2.5732	1.7703		1.7599
H12	4.5234	3.2332	2.1502	1.0926	5.8685	5.0388	4.6216	3.5223	2.5772	1.7705	1.7599

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	123.206	C1	C2	H8	116.458
C2	C1	Cl5	111.337	C2	C1	H6	111.783
C2	C1	H7	111.188	C2	C3	C4	124.635
C2	C3	H9	118.813	C3	C2	H8	120.335
C3	C4	H10	111.075	C3	C4	H11	110.727
C3	C4	H12	110.896	C4	C3	H9	116.551
Cl5	C1	H6	105.859	Cl5	C1	H7	107.188
H6	C1	H7	109.242	H10	C4	H11	108.357
H10	C4	H12	108.368	H11	C4	H12	107.288

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31+G**

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: QCISD/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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