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 CID/6-31G*

	hartrees
Energy at 0K	-615.589310
Energy at 298.15K	-615.596534
HF Energy	-615.008891
Nuclear repulsion energy	206.065141

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3052	6.79
2	A'	3258	3009	17.68
3	A'	3239	2992	16.60
4	A'	3202	2958	19.26
5	A'	3153	2912	26.59
6	A'	1870	1727	0.88
7	A'	1589	1468	10.21
8	A'	1576	1456	2.83
9	A'	1516	1401	3.94
10	A'	1433	1323	32.35
11	A'	1408	1301	4.70
12	A'	1387	1281	1.33
13	A'	1186	1096	0.25
14	A'	1112	1027	9.63
15	A'	971	897	7.60
16	A'	769	710	20.92
17	A'	618	570	3.92
18	A'	352	325	1.09
19	A'	184	170	0.76
20	A"	3253	3005	7.89
21	A"	3216	2971	22.24
22	A"	1575	1454	6.55
23	A"	1284	1186	2.48
24	A"	1141	1054	1.04
25	A"	1055	974	36.12
26	A"	1020	942	1.19
27	A"	774	715	0.27
28	A"	248	229	4.96
29	A"	204	188	0.80
30	A"	107	98	1.67

Unscaled Zero Point Vibrational Energy (zpe) 23001.0 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 21246.0 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 CID/6-31G*

A	B	C
0.35685	0.06023	0.05253

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.311	0.282	0.000
C2	0.000	1.007	0.000
C3	1.216	0.484	0.000
C4	2.478	1.291	0.000
Cl5	-1.186	-1.498	0.000
H6	-1.893	0.550	0.878
H7	-1.893	0.550	-0.878
H8	-0.118	2.086	0.000
H9	1.331	-0.592	0.000
H10	2.269	2.360	0.000
H11	3.085	1.062	0.877
H12	3.085	1.062	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4981	2.5351	3.9211	1.7839	1.0870	1.0870	2.1627	2.7830	4.1395	4.5499	4.5499
C2	1.4981		1.3238	2.4943	2.7713	2.1360	2.1360	1.0855	2.0803	2.6419	3.2075	3.2075
C3	2.5351	1.3238		1.4980	3.1142	3.2313	3.2313	2.0848	1.0817	2.1511	2.1438	2.1438
C4	3.9211	2.4943	1.4980		4.6048	4.5194	4.5194	2.7152	2.2044	1.0886	1.0906	1.0906
Cl5	1.7839	2.7713	3.1142	4.6048		2.3376	2.3376	3.7393	2.6757	5.1787	5.0562	5.0562
H6	1.0870	2.1360	3.2313	4.5194	2.3376		1.7561	2.5057	3.5314	4.6226	5.0040	5.3028
H7	1.0870	2.1360	3.2313	4.5194	2.3376	1.7561		2.5057	3.5314	4.6226	5.3028	5.0040
H8	2.1627	1.0855	2.0848	2.7152	3.7393	2.5057	2.5057		3.0447	2.4032	3.4751	3.4751
H9	2.7830	2.0803	1.0817	2.2044	2.6757	3.5314	3.5314	3.0447		3.0966	2.5651	2.5651
H10	4.1395	2.6419	2.1511	1.0886	5.1787	4.6226	4.6226	2.4032	3.0966		1.7654	1.7654
H11	4.5499	3.2075	2.1438	1.0906	5.0562	5.0040	5.3028	3.4751	2.5651	1.7654		1.7538
H12	4.5499	3.2075	2.1438	1.0906	5.0562	5.3028	5.0040	3.4751	2.5651	1.7654	1.7538

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	127.787	C1	C2	H8	112.691
C2	C1	Cl5	114.935	C2	C1	H6	110.423
C2	C1	H7	110.423	C2	C3	C4	124.128
C2	C3	H9	119.385	C3	C2	H8	119.522
C3	C4	H10	111.550	C3	C4	H11	110.840
C3	C4	H12	110.840	C4	C3	H9	116.486
Cl5	C1	H6	106.485	Cl5	C1	H7	106.485
H6	C1	H7	107.751	H10	C4	H11	108.207
H10	C4	H12	108.207	H11	C4	H12	107.033

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-615.591427
Energy at 298.15K	-615.598628
HF Energy	-615.011510
Nuclear repulsion energy	201.974519

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	3039	17.25
2	A	3277	3027	1.94
3	A	3264	3015	24.29
4	A	3242	2995	7.85
5	A	3218	2973	17.57
6	A	3217	2972	20.94
7	A	3154	2913	24.20
8	A	1858	1717	7.92
9	A	1587	1466	11.43
10	A	1579	1459	2.72
11	A	1574	1454	7.41
12	A	1515	1400	2.76
13	A	1433	1324	16.18
14	A	1409	1301	2.27
15	A	1378	1273	36.94
16	A	1281	1183	1.52
17	A	1195	1104	0.72
18	A	1155	1067	2.53
19	A	1140	1053	1.22
20	A	1058	977	36.31
21	A	1011	934	7.39
22	A	947	874	1.75
23	A	852	787	19.56
24	A	757	699	46.39
25	A	515	476	1.67
26	A	376	347	2.40
27	A	289	267	2.15
28	A	209	193	0.95
29	A	165	152	1.90
30	A	89	82	0.44

Unscaled Zero Point Vibrational Energy (zpe) 23016.3 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 21260.1 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 CID/6-31G*

A	B	C
0.50113	0.04921	0.04746

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.779	0.813	0.126
C2	0.517	0.152	0.447
C3	1.595	0.250	-0.319
C4	2.919	-0.380	-0.016
Cl5	-2.093	-0.391	-0.109
H6	-1.112	1.460	0.931
H7	-0.713	1.393	-0.789
H8	0.546	-0.423	1.364
H9	1.536	0.822	-1.239
H10	2.887	-0.938	0.918
H11	3.214	-1.064	-0.813
H12	3.702	0.376	0.064

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4901	2.4803	3.8881	1.7976	1.0858	1.0849	2.1953	2.6875	4.1386	4.5102	4.5021
C2	1.4901		1.3261	2.5031	2.7236	2.1449	2.1402	1.0833	2.0809	2.6500	3.2147	3.2149
C3	2.4803	1.3261		1.4968	3.7493	3.2185	2.6182	2.0947	1.0851	2.1465	2.1418	2.1445
C4	3.8881	2.5031	1.4968		5.0128	4.5313	4.1146	2.7453	2.2028	1.0882	1.0905	1.0906
Cl5	1.7976	2.7236	3.7493	5.0128		2.3393	2.3555	3.0230	3.9898	5.1137	5.3949	5.8475
H6	1.0858	2.1449	3.2185	4.5313	2.3393		1.7670	2.5468	3.4830	4.6625	5.3030	5.0098
H7	1.0849	2.1402	2.6182	4.1146	2.3555	1.7670		3.0855	2.3638	4.6152	4.6317	4.6096
H8	2.1953	1.0833	2.0947	2.7453	3.0230	2.5468	3.0855		3.0511	2.4373	3.5018	3.5049
H9	2.6875	2.0809	1.0851	2.2028	3.9898	3.4830	2.3638	3.0511		3.0939	2.5595	2.5662
H10	4.1386	2.6500	2.1465	1.0882	5.1137	4.6625	4.6152	2.4373	3.0939		1.7656	1.7659
H11	4.5102	3.2147	2.1418	1.0905	5.3949	5.3030	4.6317	3.5018	2.5595	1.7656		1.7548
H12	4.5021	3.2149	2.1445	1.0906	5.8475	5.0098	4.6096	3.5049	2.5662	1.7659	1.7548

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	123.357	C1	C2	H8	116.203
C2	C1	Cl5	111.535	C2	C1	H6	111.795
C2	C1	H7	111.466	C2	C3	C4	124.812
C2	C3	H9	118.978	C3	C2	H8	120.438
C3	C4	H10	111.287	C3	C4	H11	110.770
C3	C4	H12	110.975	C4	C3	H9	116.210
Cl5	C1	H6	105.783	Cl5	C1	H7	106.994
H6	C1	H7	108.991	H10	C4	H11	108.258
H10	C4	H12	108.277	H11	C4	H12	107.123

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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