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 MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-615.797315
Energy at 298.15K	-615.804408
HF Energy	-615.024052
Nuclear repulsion energy	205.740898

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3049	7.44
2	A'	3228	3007	17.72
3	A'	3213	2994	18.57
4	A'	3168	2951	18.08
5	A'	3121	2908	28.60
6	A'	1804	1681	0.47
7	A'	1551	1445	11.41
8	A'	1534	1429	3.50
9	A'	1474	1373	3.93
10	A'	1397	1301	34.27
11	A'	1368	1275	4.12
12	A'	1349	1257	0.52
13	A'	1160	1080	0.08
14	A'	1086	1012	7.98
15	A'	947	882	7.32
16	A'	752	701	16.57
17	A'	601	560	2.87
18	A'	342	319	0.86
19	A'	179	167	0.67
20	A"	3221	3001	4.19
21	A"	3193	2974	18.55
22	A"	1529	1425	6.30
23	A"	1235	1150	4.07
24	A"	1095	1020	2.37
25	A"	1007	938	42.83
26	A"	985	918	1.98
27	A"	731	681	0.30
28	A"	236	220	5.48
29	A"	191	178	1.40
30	A"	94	88	1.26

Unscaled Zero Point Vibrational Energy (zpe) 22531.4 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 20990.2 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 MP3=FULL/6-31+G**

A	B	C
0.35313	0.06023	0.05245

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.316	0.291	0.000
C2	0.000	1.013	0.000
C3	1.221	0.474	0.000
C4	2.489	1.276	0.000
Cl5	-1.191	-1.492	0.000
H6	-1.894	0.563	0.879
H7	-1.894	0.563	-0.879
H8	-0.107	2.092	0.000
H9	1.323	-0.603	0.000
H10	2.281	2.344	0.000
H11	3.093	1.045	0.877
H12	3.093	1.045	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5010	2.5433	3.9304	1.7874	1.0867	1.0867	2.1697	2.7865	4.1419	4.5580	4.5580
C2	1.5010		1.3341	2.5028	2.7737	2.1359	2.1359	1.0852	2.0881	2.6412	3.2148	3.2148
C3	2.5433	1.3341		1.5006	3.1118	3.2374	3.2374	2.0934	1.0815	2.1498	2.1447	2.1447
C4	3.9304	2.5028	1.5006		4.6051	4.5266	4.5266	2.7214	2.2108	1.0880	1.0896	1.0896
Cl5	1.7874	2.7737	3.1118	4.6051		2.3429	2.3429	3.7451	2.6674	5.1744	5.0556	5.0556
H6	1.0867	2.1359	3.2374	4.5266	2.3429		1.7587	2.5111	3.5328	4.6234	5.0098	5.3087
H7	1.0867	2.1359	3.2374	4.5266	2.3429	1.7587		2.5111	3.5328	4.6234	5.3087	5.0098
H8	2.1697	1.0852	2.0934	2.7214	3.7451	2.5111	2.5111		3.0512	2.4014	3.4793	3.4793
H9	2.7865	2.0881	1.0815	2.2108	2.6674	3.5328	3.5328	3.0512		3.0984	2.5717	2.5717
H10	4.1419	2.6412	2.1498	1.0880	5.1744	4.6234	4.6234	2.4014	3.0984		1.7652	1.7652
H11	4.5580	3.2148	2.1447	1.0896	5.0556	5.0098	5.3087	3.4793	2.5717	1.7652		1.7539
H12	4.5580	3.2148	2.1447	1.0896	5.0556	5.3087	5.0098	3.4793	2.5717	1.7652	1.7539

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	127.449	C1	C2	H8	113.074
C2	C1	Cl5	114.740	C2	C1	H6	110.234
C2	C1	H7	110.234	C2	C3	C4	123.884
C2	C3	H9	119.260	C3	C2	H8	119.477
C3	C4	H10	111.296	C3	C4	H11	110.793
C3	C4	H12	110.793	C4	C3	H9	116.856
Cl5	C1	H6	106.655	Cl5	C1	H7	106.655
H6	C1	H7	108.036	H10	C4	H11	108.309
H10	C4	H12	108.309	H11	C4	H12	107.199

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-615.799813
Energy at 298.15K	-615.806921
HF Energy	-615.026765
Nuclear repulsion energy	201.618499

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3036	17.76
2	A	3244	3022	1.43
3	A	3236	3014	25.44
4	A	3216	2996	7.32
5	A	3194	2975	16.79
6	A	3183	2965	16.04
7	A	3123	2909	25.72
8	A	1794	1671	6.83
9	A	1549	1443	12.12
10	A	1534	1429	3.26
11	A	1530	1425	7.04
12	A	1474	1373	2.61
13	A	1399	1303	17.75
14	A	1371	1277	2.62
15	A	1346	1254	32.28
16	A	1250	1164	1.57
17	A	1166	1086	0.60
18	A	1132	1055	1.82
19	A	1097	1022	2.74
20	A	1010	941	45.05
21	A	985	918	7.11
22	A	916	853	1.99
23	A	817	761	21.39
24	A	733	683	31.47
25	A	503	468	1.38
26	A	364	340	1.92
27	A	282	263	2.05
28	A	201	187	1.15
29	A	160	149	1.78
30	A	87	81	0.47

Unscaled Zero Point Vibrational Energy (zpe) 22576.1 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 21031.9 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 MP3=FULL/6-31+G**

A	B	C
0.49378	0.04916	0.04741

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.782	0.821	0.114
C2	0.516	0.169	0.454
C3	1.596	0.241	-0.330
C4	2.922	-0.382	-0.010
Cl5	-2.092	-0.397	-0.105
H6	-1.120	1.482	0.906
H7	-0.706	1.382	-0.812
H8	0.553	-0.377	1.388
H9	1.527	0.782	-1.267
H10	2.889	-0.901	0.945
H11	3.207	-1.098	-0.781
H12	3.706	0.373	0.036

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4918	2.4880	3.8967	1.8017	1.0854	1.0848	2.2005	2.6911	4.1395	4.5166	4.5111
C2	1.4918		1.3366	2.5118	2.7263	2.1454	2.1367	1.0830	2.0883	2.6494	3.2209	3.2237
C3	2.4880	1.3366		1.4995	3.7497	3.2315	2.6143	2.1029	1.0847	2.1451	2.1430	2.1452
C4	3.8967	2.5118	1.4995		5.0148	4.5442	4.1132	2.7511	2.2095	1.0876	1.0895	1.0895
Cl5	1.8017	2.7263	3.7497	5.0148		2.3446	2.3630	3.0373	3.9797	5.1152	5.3881	5.8504
H6	1.0854	2.1454	3.2315	4.5442	2.3446		1.7694	2.5468	3.4954	4.6640	5.3127	5.0271
H7	1.0848	2.1367	2.6143	4.1132	2.3630	1.7694		3.0853	2.3569	4.6070	4.6332	4.6047
H8	2.2005	1.0830	2.1029	2.7511	3.0373	2.5468	3.0853		3.0570	2.4350	3.5030	3.5116
H9	2.6911	2.0883	1.0847	2.2095	3.9797	3.4954	2.3569	3.0570		3.0957	2.5681	2.5718
H10	4.1395	2.6494	2.1451	1.0876	5.1152	4.6640	4.6070	2.4350	3.0957		1.7655	1.7656
H11	4.5166	3.2209	2.1430	1.0895	5.3881	5.3127	4.6332	3.5030	2.5681	1.7655		1.7548
H12	4.5111	3.2237	2.1452	1.0895	5.8504	5.0271	4.6047	3.5116	2.5718	1.7656	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	123.107	C1	C2	H8	116.538
C2	C1	Cl5	111.393	C2	C1	H6	111.737
C2	C1	H7	111.061	C2	C3	C4	124.568
C2	C3	H9	118.822	C3	C2	H8	120.354
C3	C4	H10	111.027	C3	C4	H11	110.738
C3	C4	H12	110.914	C4	C3	H9	116.610
Cl5	C1	H6	105.918	Cl5	C1	H7	107.269
H6	C1	H7	109.232	H10	C4	H11	108.373
H10	C4	H12	108.386	H11	C4	H12	107.274

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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