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	-615.591919
Energy at 298.15K	-615.599139
HF Energy	-615.008882
Nuclear repulsion energy	205.998096

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'	3301	3056	6.95
2	A'	3254	3013	18.19
3	A'	3235	2995	17.19
4	A'	3199	2962	19.67
5	A'	3149	2915	27.32
6	A'	1866	1728	0.91
7	A'	1588	1471	10.06
8	A'	1576	1459	2.71
9	A'	1515	1403	3.87
10	A'	1431	1325	32.67
11	A'	1407	1302	4.95
12	A'	1385	1283	1.42
13	A'	1185	1097	0.25
14	A'	1110	1028	9.66
15	A'	970	898	7.65
16	A'	767	710	21.21
17	A'	616	571	4.05
18	A'	351	325	1.10
19	A'	184	170	0.76
20	A"	3249	3008	8.22
21	A"	3212	2973	22.96
22	A"	1574	1457	6.43
23	A"	1282	1187	2.50
24	A"	1140	1055	1.08
25	A"	1055	976	36.01
26	A"	1019	943	1.03
27	A"	773	716	0.28
28	A"	248	230	4.95
29	A"	204	189	0.80
30	A"	107	99	1.67

Unscaled Zero Point Vibrational Energy (zpe) 22976.3 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 21271.5 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 CISD/6-31G*

A	B	C
0.35649	0.06020	0.05250

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	-1.311	0.283	0.000
C2	0.000	1.007	0.000
C3	1.217	0.484	0.000
C4	2.479	1.291	0.000
Cl5	-1.187	-1.498	0.000
H6	-1.893	0.551	0.878
H7	-1.893	0.551	-0.878
H8	-0.118	2.087	0.000
H9	1.331	-0.592	0.000
H10	2.271	2.360	0.000
H11	3.086	1.062	0.877
H12	3.086	1.062	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4984	2.5360	3.9222	1.7849	1.0872	1.0872	2.1630	2.7838	4.1407	4.5511	4.5511
C2	1.4984		1.3244	2.4951	2.7722	2.1366	2.1366	1.0856	2.0809	2.6428	3.2085	3.2085
C3	2.5360	1.3244		1.4982	3.1152	3.2323	3.2323	2.0856	1.0819	2.1516	2.1441	2.1441
C4	3.9222	2.4951	1.4982		4.6060	4.5207	4.5207	2.7161	2.2049	1.0888	1.0908	1.0908
Cl5	1.7849	2.7722	3.1152	4.6060		2.3383	2.3383	3.7405	2.6763	5.1802	5.0574	5.0574
H6	1.0872	2.1366	3.2323	4.5207	2.3383		1.7565	2.5065	3.5322	4.6242	5.0054	5.3043
H7	1.0872	2.1366	3.2323	4.5207	2.3383	1.7565		2.5065	3.5322	4.6242	5.3043	5.0054
H8	2.1630	1.0856	2.0856	2.7161	3.7405	2.5065	2.5065		3.0455	2.4042	3.4762	3.4762
H9	2.7838	2.0809	1.0819	2.2049	2.6763	3.5322	3.5322	3.0455		3.0973	2.5655	2.5655
H10	4.1407	2.6428	2.1516	1.0888	5.1802	4.6242	4.6242	2.4042	3.0973		1.7657	1.7657
H11	4.5511	3.2085	2.1441	1.0908	5.0574	5.0054	5.3043	3.4762	2.5655	1.7657		1.7541
H12	4.5511	3.2085	2.1441	1.0908	5.0574	5.3043	5.0054	3.4762	2.5655	1.7657	1.7541

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	127.791	C1	C2	H8	112.690
C2	C1	Cl5	114.924	C2	C1	H6	110.441
C2	C1	H7	110.441	C2	C3	C4	124.133
C2	C3	H9	119.374	C3	C2	H8	119.519
C3	C4	H10	111.559	C3	C4	H11	110.836
C3	C4	H12	110.836	C4	C3	H9	116.494
Cl5	C1	H6	106.463	Cl5	C1	H7	106.463
H6	C1	H7	107.771	H10	C4	H11	108.208
H10	C4	H12	108.208	H11	C4	H12	107.029

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-615.594027
Energy at 298.15K	-615.601223
HF Energy	-615.011502
Nuclear repulsion energy	201.903125

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	3287	3043	17.80
2	A	3273	3030	1.96
3	A	3260	3019	24.65
4	A	3238	2998	8.40
5	A	3215	2977	18.20
6	A	3213	2974	21.36
7	A	3150	2917	24.92
8	A	1855	1717	8.07
9	A	1587	1469	11.28
10	A	1578	1461	2.63
11	A	1573	1456	7.28
12	A	1515	1402	2.75
13	A	1432	1325	15.94
14	A	1408	1303	2.28
15	A	1377	1274	37.93
16	A	1280	1185	1.53
17	A	1194	1105	0.72
18	A	1153	1068	2.52
19	A	1139	1054	1.29
20	A	1058	979	36.04
21	A	1010	935	7.30
22	A	945	875	1.79
23	A	850	787	19.10
24	A	754	698	47.85
25	A	515	476	1.67
26	A	375	347	2.47
27	A	289	268	2.13
28	A	209	194	0.95
29	A	165	152	1.90
30	A	89	82	0.44

Unscaled Zero Point Vibrational Energy (zpe) 22991.5 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 21285.6 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
0.50078	0.04917	0.04743

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	-0.779	0.814	0.126
C2	0.518	0.152	0.447
C3	1.596	0.250	-0.319
C4	2.920	-0.380	-0.016
Cl5	-2.094	-0.391	-0.110
H6	-1.112	1.461	0.932
H7	-0.713	1.394	-0.789
H8	0.546	-0.424	1.364
H9	1.537	0.823	-1.239
H10	2.888	-0.938	0.918
H11	3.215	-1.064	-0.813
H12	3.703	0.376	0.064

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4903	2.4811	3.8891	1.7988	1.0859	1.0850	2.1956	2.6882	4.1398	4.5114	4.5031
C2	1.4903		1.3268	2.5040	2.7246	2.1454	2.1408	1.0834	2.0816	2.6510	3.2158	3.2159
C3	2.4811	1.3268		1.4971	3.7510	3.2196	2.6194	2.0953	1.0852	2.1470	2.1422	2.1448
C4	3.8891	2.5040	1.4971		5.0146	4.5326	4.1161	2.7462	2.2033	1.0885	1.0907	1.0908
Cl5	1.7988	2.7246	3.7510	5.0146		2.3399	2.3563	3.0237	3.9916	5.1154	5.3969	5.8495
H6	1.0859	2.1454	3.2196	4.5326	2.3399		1.7675	2.5473	3.4841	4.6640	5.3045	5.0113
H7	1.0850	2.1408	2.6194	4.1161	2.3563	1.7675		3.0863	2.3648	4.6167	4.6331	4.6111
H8	2.1956	1.0834	2.0953	2.7462	3.0237	2.5473	3.0863		3.0518	2.4383	3.5029	3.5060
H9	2.6882	2.0816	1.0852	2.2033	3.9916	3.4841	2.3648	3.0518		3.0946	2.5600	2.5667
H10	4.1398	2.6510	2.1470	1.0885	5.1154	4.6640	4.6167	2.4383	3.0946		1.7659	1.7662
H11	4.5114	3.2158	2.1422	1.0907	5.3969	5.3045	4.6331	3.5029	2.5600	1.7659		1.7550
H12	4.5031	3.2159	2.1448	1.0908	5.8495	5.0113	4.6111	3.5060	2.5667	1.7662	1.7550

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	123.358	C1	C2	H8	116.208
C2	C1	Cl5	111.520	C2	C1	H6	111.812
C2	C1	H7	111.493	C2	C3	C4	124.816
C2	C3	H9	118.968	C3	C2	H8	120.432
C3	C4	H10	111.295	C3	C4	H11	110.767
C3	C4	H12	110.972	C4	C3	H9	116.216
Cl5	C1	H6	105.750	Cl5	C1	H7	106.969
H6	C1	H7	109.017	H10	C4	H11	108.260
H10	C4	H12	108.278	H11	C4	H12	107.118

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-)