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 CCD/3-21G

	hartrees
Energy at 0K	-612.415960
Energy at 298.15K	-612.422968
HF Energy	-611.960170
Nuclear repulsion energy	201.277219

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 CCD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3081	4.73
2	A'	3113	3027	15.12
3	A'	3102	3016	4.44
4	A'	3097	3012	16.62
5	A'	3031	2947	18.24
6	A'	1744	1696	0.79
7	A'	1578	1535	9.84
8	A'	1548	1505	2.91
9	A'	1483	1442	3.91
10	A'	1384	1346	6.39
11	A'	1378	1340	9.82
12	A'	1313	1276	11.60
13	A'	1132	1100	3.39
14	A'	1035	1007	4.91
15	A'	923	898	7.29
16	A'	674	655	13.17
17	A'	563	547	7.22
18	A'	335	326	0.92
19	A'	180	175	1.24
20	A"	3159	3072	4.68
21	A"	3085	3000	19.47
22	A"	1567	1523	6.40
23	A"	1227	1193	1.32
24	A"	1125	1094	0.01
25	A"	1006	978	44.72
26	A"	954	928	0.04
27	A"	746	726	0.29
28	A"	235	229	5.94
29	A"	184	179	0.48
30	A"	92	90	1.75

Unscaled Zero Point Vibrational Energy (zpe) 22081.1 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 21469.4 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 CCD/3-21G

A	B	C
0.32265	0.05864	0.05058

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

Geometric Data calculated at CCD/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.340	0.356	0.000
C2	0.000	1.060	0.000
C3	1.214	0.496	0.000
C4	2.518	1.286	0.000
Cl5	-1.192	-1.551	0.000
H6	-1.924	0.583	0.897
H7	-1.924	0.583	-0.897
H8	-0.096	2.151	0.000
H9	1.302	-0.590	0.000
H10	2.320	2.367	0.000
H11	3.118	1.042	0.889
H12	3.118	1.042	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5142	2.5579	3.9689	1.9127	1.0936	1.0936	2.1844	2.8071	4.1765	4.5975	4.5975
C2	1.5142		1.3383	2.5280	2.8705	2.1754	2.1754	1.0949	2.1023	2.6627	3.2422	3.2422
C3	2.5579	1.3383		1.5247	3.1589	3.2641	3.2641	2.1101	1.0899	2.1735	2.1711	2.1711
C4	3.9689	2.5280	1.5247		4.6703	4.5854	4.5854	2.7531	2.2354	1.0993	1.1000	1.1000
Cl5	1.9127	2.8705	3.1589	4.6703		2.4276	2.4276	3.8609	2.6731	5.2617	5.1075	5.1075
H6	1.0936	2.1754	3.2641	4.5854	2.4276		1.7938	2.5699	3.5478	4.6899	5.0623	5.3680
H7	1.0936	2.1754	3.2641	4.5854	2.4276	1.7938		2.5699	3.5478	4.6899	5.3680	5.0623
H8	2.1844	1.0949	2.1101	2.7531	3.8609	2.5699	2.5699		3.0770	2.4252	3.5140	3.5140
H9	2.8071	2.1023	1.0899	2.2354	2.6731	3.5478	3.5478	3.0770		3.1274	2.5978	2.5978
H10	4.1765	2.6627	2.1735	1.0993	5.2617	4.6899	4.6899	2.4252	3.1274		1.7845	1.7845
H11	4.5975	3.2422	2.1711	1.1000	5.1075	5.0623	5.3680	3.5140	2.5978	1.7845		1.7781
H12	4.5975	3.2422	2.1711	1.1000	5.1075	5.3680	5.0623	3.5140	2.5978	1.7845	1.7781

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	127.355	C1	C2	H8	112.705
C2	C1	Cl5	113.268	C2	C1	H6	112.056
C2	C1	H7	112.056	C2	C3	C4	123.881
C2	C3	H9	119.597	C3	C2	H8	119.940
C3	C4	H10	110.812	C3	C4	H11	110.577
C3	C4	H12	110.577	C4	C3	H9	116.522
Cl5	C1	H6	104.374	Cl5	C1	H7	104.374
H6	C1	H7	110.197	H10	C4	H11	108.470
H10	C4	H12	108.470	H11	C4	H12	107.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCD/3-21G

	hartrees
Energy at 0K	-612.418017
Energy at 298.15K	-612.425002
HF Energy	-611.963251
Nuclear repulsion energy	197.044487

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 CCD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3098	5.97
2	A	3146	3059	9.45
3	A	3122	3035	21.86
4	A	3117	3030	7.14
5	A	3099	3014	6.99
6	A	3085	3000	17.83
7	A	3032	2948	16.37
8	A	1728	1680	2.86
9	A	1576	1532	8.86
10	A	1566	1523	7.45
11	A	1547	1504	5.28
12	A	1483	1442	4.74
13	A	1396	1358	1.54
14	A	1376	1338	0.08
15	A	1302	1266	35.74
16	A	1224	1190	1.65
17	A	1136	1105	1.36
18	A	1122	1091	0.07
19	A	1061	1031	6.39
20	A	1006	978	38.91
21	A	967	941	6.70
22	A	880	856	1.28
23	A	806	784	6.31
24	A	644	626	47.47
25	A	500	486	2.24
26	A	346	336	2.03
27	A	282	274	2.27
28	A	191	186	1.31
29	A	152	147	1.78
30	A	81	79	0.75

Unscaled Zero Point Vibrational Energy (zpe) 22080.0 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 21468.3 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 CCD/3-21G

A	B	C
0.44328	0.04766	0.04562

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

Geometric Data calculated at CCD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.750	0.903	0.077
C2	0.545	0.241	0.451
C3	1.620	0.222	-0.352
C4	2.951	-0.424	0.009
Cl5	-2.139	-0.431	-0.085
H6	-1.131	1.580	0.844
H7	-0.711	1.392	-0.899
H8	0.573	-0.235	1.432
H9	1.566	0.692	-1.338
H10	2.903	-0.873	1.011
H11	3.206	-1.212	-0.715
H12	3.762	0.320	-0.001

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5013	2.5032	3.9327	1.9319	1.0917	1.0925	2.2099	2.7228	4.1676	4.5555	4.5500
C2	1.5013		1.3423	2.5356	2.8178	2.1801	2.1727	1.0916	2.1090	2.6675	3.2487	3.2495
C3	2.5032	1.3423		1.5231	3.8248	3.2924	2.6643	2.1189	1.0939	2.1685	2.1689	2.1722
C4	3.9327	2.5356	1.5231		5.0912	4.6231	4.1869	2.7777	2.2318	1.0988	1.1000	1.1001
Cl5	1.9319	2.8178	3.8248	5.0912		2.4335	2.4544	3.1141	4.0694	5.1782	5.4387	5.9487
H6	1.0917	2.1801	3.2924	4.6231	2.4335		1.8030	2.5579	3.5810	4.7235	5.3881	5.1218
H7	1.0925	2.1727	2.6643	4.1869	2.4544	1.8030		3.1194	2.4218	4.6725	4.7068	4.6855
H8	2.2099	1.0916	2.1189	2.7777	3.1141	2.5579	3.1194		3.0860	2.4515	3.5351	3.5394
H9	2.7228	2.1090	1.0939	2.2318	4.0694	3.5810	2.4218	3.0860		3.1235	2.5894	2.5976
H10	4.1676	2.6675	2.1685	1.0988	5.1782	4.7235	4.6725	2.4515	3.1235		1.7844	1.7850
H11	4.5555	3.2487	2.1689	1.1000	5.4387	5.3881	4.7068	3.5351	2.5894	1.7844		1.7789
H12	4.5500	3.2495	2.1722	1.1001	5.9487	5.1218	4.6855	3.5394	2.5976	1.7850	1.7789

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	123.263	C1	C2	H8	116.031
C2	C1	Cl5	109.684	C2	C1	H6	113.500
C2	C1	H7	112.842	C2	C3	C4	124.357
C2	C3	H9	119.577	C3	C2	H8	120.706
C3	C4	H10	110.549	C3	C4	H11	110.507
C3	C4	H12	110.767	C4	C3	H9	116.066
Cl5	C1	H6	103.690	Cl5	C1	H7	105.085
H6	C1	H7	111.277	H10	C4	H11	108.488
H10	C4	H12	108.536	H11	C4	H12	107.910

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/3-21G

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: CCD/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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