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 CISD/6-31G

	hartrees
Energy at 0K	-615.317055
Energy at 298.15K	-615.324168
HF Energy	-614.928603
Nuclear repulsion energy	202.078439

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 CISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3041	7.69
2	A'	3189	2990	21.71
3	A'	3166	2969	8.65
4	A'	3165	2968	24.99
5	A'	3088	2895	29.53
6	A'	1822	1709	1.32
7	A'	1589	1490	10.83
8	A'	1572	1474	2.72
9	A'	1519	1425	4.35
10	A'	1417	1329	12.57
11	A'	1409	1321	12.53
12	A'	1364	1279	13.48
13	A'	1174	1101	1.35
14	A'	1104	1035	7.75
15	A'	962	902	7.47
16	A'	696	653	20.43
17	A'	581	545	12.68
18	A'	343	322	1.63
19	A'	179	168	1.36
20	A"	3227	3027	7.31
21	A"	3149	2953	27.05
22	A"	1572	1474	7.65
23	A"	1247	1169	2.95
24	A"	1151	1080	0.32
25	A"	1041	976	47.10
26	A"	1004	942	0.16
27	A"	780	731	0.49
28	A"	246	230	6.10
29	A"	193	181	0.53
30	A"	89	84	2.06

Unscaled Zero Point Vibrational Energy (zpe) 22639.8 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 21231.6 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 CISD/6-31G

A	B	C
0.33348	0.05842	0.05065

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

Geometric Data calculated at CISD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.327	0.333	0.000
C2	0.000	1.043	0.000
C3	1.225	0.504	0.000
C4	2.506	1.308	0.000
Cl5	-1.197	-1.550	0.000
H6	-1.912	0.565	0.890
H7	-1.912	0.565	-0.890
H8	-0.111	2.128	0.000
H9	1.335	-0.577	0.000
H10	2.300	2.384	0.000
H11	3.113	1.077	0.883
H12	3.113	1.077	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5044	2.5573	3.9542	1.8876	1.0898	1.0898	2.1679	2.8133	4.1660	4.5875	4.5875
C2	1.5044		1.3379	2.5196	2.8556	2.1619	2.1619	1.0914	2.0989	2.6622	3.2362	3.2362
C3	2.5573	1.3379		1.5118	3.1759	3.2608	3.2608	2.1029	1.0868	2.1648	2.1618	2.1618
C4	3.9542	2.5196	1.5118		4.6772	4.5666	4.5666	2.7424	2.2183	1.0953	1.0965	1.0965
Cl5	1.8876	2.8556	3.1759	4.6772		2.4033	2.4033	3.8352	2.7130	5.2632	5.1244	5.1244
H6	1.0898	2.1619	3.2608	4.5666	2.4033		1.7796	2.5449	3.5550	4.6727	5.0507	5.3528
H7	1.0898	2.1619	3.2608	4.5666	2.4033	1.7796		2.5449	3.5550	4.6727	5.3528	5.0507
H8	2.1679	1.0914	2.1029	2.7424	3.8352	2.5449	2.5449		3.0676	2.4245	3.5045	3.5045
H9	2.8133	2.0989	1.0868	2.2183	2.7130	3.5550	3.5550	3.0676		3.1134	2.5837	2.5837
H10	4.1660	2.6622	2.1648	1.0953	5.2632	4.6727	4.6727	2.4245	3.1134		1.7744	1.7744
H11	4.5875	3.2362	2.1618	1.0965	5.1244	5.0507	5.3528	3.5045	2.5837	1.7744		1.7661
H12	4.5875	3.2362	2.1618	1.0965	5.1244	5.3528	5.0507	3.5045	2.5837	1.7744	1.7661

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	128.147	C1	C2	H8	112.287
C2	C1	Cl5	114.198	C2	C1	H6	111.893
C2	C1	H7	111.893	C2	C3	C4	124.183
C2	C3	H9	119.554	C3	C2	H8	119.566
C3	C4	H10	111.269	C3	C4	H11	110.954
C3	C4	H12	110.954	C4	C3	H9	116.262
Cl5	C1	H6	104.432	Cl5	C1	H7	104.432
H6	C1	H7	109.470	H10	C4	H11	108.107
H10	C4	H12	108.107	H11	C4	H12	107.295

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-615.319772
Energy at 298.15K	-615.326869
HF Energy	-614.932040
Nuclear repulsion energy	197.902432

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 CISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3056	9.65
2	A	3224	3024	10.74
3	A	3198	2999	31.08
4	A	3185	2987	11.97
5	A	3169	2972	11.40
6	A	3149	2953	24.62
7	A	3089	2897	26.72
8	A	1804	1692	10.74
9	A	1587	1488	11.30
10	A	1571	1473	7.48
11	A	1571	1473	5.86
12	A	1519	1424	4.01
13	A	1425	1336	3.83
14	A	1407	1320	0.11
15	A	1356	1272	54.68
16	A	1261	1183	2.67
17	A	1174	1101	0.98
18	A	1149	1078	0.33
19	A	1136	1066	6.23
20	A	1044	979	42.81
21	A	1006	943	7.71
22	A	926	868	2.07
23	A	844	792	8.44
24	A	652	612	76.04
25	A	512	480	2.59
26	A	353	331	4.84
27	A	289	271	2.11
28	A	199	187	1.28
29	A	157	147	2.10
30	A	85	80	0.64

Unscaled Zero Point Vibrational Energy (zpe) 22649.4 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 21240.6 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 CISD/6-31G

A	B	C
0.45933	0.04767	0.04579

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

Geometric Data calculated at CISD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.749	0.878	0.072
C2	0.545	0.237	0.452
C3	1.619	0.208	-0.352
C4	2.949	-0.409	0.009
Cl5	-2.140	-0.420	-0.082
H6	-1.126	1.567	0.824
H7	-0.707	1.361	-0.903
H8	0.585	-0.215	1.440
H9	1.553	0.653	-1.345
H10	2.922	-0.839	1.016
H11	3.215	-1.206	-0.695
H12	3.752	0.337	-0.023

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4934	2.4972	3.9163	1.9092	1.0877	1.0882	2.2017	2.7122	4.1611	4.5432	4.5346
C2	1.4934		1.3417	2.5284	2.8154	2.1678	2.1601	1.0880	2.1018	2.6693	3.2440	3.2436
C3	2.4972	1.3417		1.5102	3.8203	3.2811	2.6542	2.1122	1.0906	2.1597	2.1590	2.1627
C4	3.9163	2.5284	1.5102		5.0899	4.6014	4.1635	2.7706	2.2168	1.0947	1.0964	1.0965
Cl5	1.9092	2.8154	3.8203	5.0899		2.4086	2.4288	3.1279	4.0475	5.1964	5.4463	5.9409
H6	1.0877	2.1678	3.2811	4.6014	2.4086		1.7888	2.5459	3.5660	4.7125	5.3699	5.1014
H7	1.0882	2.1601	2.6542	4.1635	2.4288	1.7888		3.1054	2.4092	4.6574	4.6918	4.6595
H8	2.2017	1.0880	2.1122	2.7706	3.1279	2.5459	3.1054		3.0743	2.4560	3.5297	3.5326
H9	2.7122	2.1018	1.0906	2.2168	4.0475	3.5660	2.4092	3.0743		3.1107	2.5769	2.5862
H10	4.1611	2.6693	2.1597	1.0947	5.1964	4.7125	4.6574	2.4560	3.1107		1.7744	1.7749
H11	4.5432	3.2440	2.1590	1.0964	5.4463	5.3699	4.6918	3.5297	2.5769	1.7744		1.7669
H12	4.5346	3.2436	2.1627	1.0965	5.9409	5.1014	4.6595	3.5326	2.5862	1.7749	1.7669

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	123.400	C1	C2	H8	116.185
C2	C1	Cl5	111.083	C2	C1	H6	113.327
C2	C1	H7	112.656	C2	C3	C4	124.789
C2	C3	H9	119.211	C3	C2	H8	120.414
C3	C4	H10	111.006	C3	C4	H11	110.848
C3	C4	H12	111.137	C4	C3	H9	116.000
Cl5	C1	H6	103.552	Cl5	C1	H7	104.920
H6	C1	H7	110.602	H10	C4	H11	108.153
H10	C4	H12	108.194	H11	C4	H12	107.361

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CISD/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: CISD/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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