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 B2PLYP=FULL/cc-pVTZ

	hartrees
Energy at 0K	-616.643878
Energy at 298.15K	-616.651028
HF Energy	-616.332973
Nuclear repulsion energy	205.996165

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 B2PLYP=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3049	5.74
2	A'	3145	3006	15.10
3	A'	3125	2987	16.30
4	A'	3087	2950	17.55
5	A'	3047	2913	27.14
6	A'	1750	1673	0.65
7	A'	1509	1443	12.06
8	A'	1491	1425	2.27
9	A'	1428	1365	2.68
10	A'	1347	1287	6.21
11	A'	1338	1279	23.03
12	A'	1307	1249	7.04
13	A'	1132	1082	0.18
14	A'	1057	1011	11.70
15	A'	921	881	9.61
16	A'	719	687	18.24
17	A'	588	562	4.77
18	A'	337	322	1.15
19	A'	173	166	0.73
20	A"	3126	2988	4.35
21	A"	3096	2960	17.34
22	A"	1497	1431	6.36
23	A"	1211	1157	2.26
24	A"	1084	1036	0.99
25	A"	1009	964	34.50
26	A"	963	921	0.00
27	A"	747	714	0.44
28	A"	246	235	4.08
29	A"	211	202	1.99
30	A"	123	118	1.05

Unscaled Zero Point Vibrational Energy (zpe) 22002.5 cm^-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 21030.0 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 B2PLYP=FULL/cc-pVTZ

A	B	C
0.35143	0.06055	0.05265

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

Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.311	0.302	0.000
C2	0.000	1.015	0.000
C3	1.214	0.479	0.000
C4	2.485	1.264	0.000
Cl5	-1.189	-1.492	0.000
H6	-1.894	0.563	0.879
H7	-1.894	0.563	-0.879
H8	-0.104	2.095	0.000
H9	1.303	-0.599	0.000
H10	2.295	2.335	0.000
H11	3.089	1.024	0.875
H12	3.089	1.024	-0.875

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4926	2.5309	3.9158	1.7974	1.0867	1.0867	2.1617	2.7650	4.1399	4.5443	4.5443
C2	1.4926		1.3268	2.4971	2.7742	2.1368	2.1368	1.0848	2.0742	2.6476	3.2108	3.2108
C3	2.5309	1.3268		1.4940	3.1069	3.2309	3.2309	2.0852	1.0810	2.1483	2.1403	2.1403
C4	3.9158	2.4971	1.4940		4.5919	4.5211	4.5211	2.7188	2.2055	1.0877	1.0901	1.0901
Cl5	1.7974	2.7742	3.1069	4.5919		2.3432	2.3432	3.7470	2.6471	5.1749	5.0393	5.0393
H6	1.0867	2.1368	3.2309	4.5211	2.3432		1.7580	2.5152	3.5136	4.6331	5.0050	5.3034
H7	1.0867	2.1368	3.2309	4.5211	2.3432	1.7580		2.5152	3.5136	4.6331	5.3034	5.0050
H8	2.1617	1.0848	2.0852	2.7188	3.7470	2.5152	2.5152		3.0390	2.4111	3.4799	3.4799
H9	2.7650	2.0742	1.0810	2.2055	2.6471	3.5136	3.5136	3.0390		3.0967	2.5667	2.5667
H10	4.1399	2.6476	2.1483	1.0877	5.1749	4.6331	4.6331	2.4111	3.0967		1.7648	1.7648
H11	4.5443	3.2108	2.1403	1.0901	5.0393	5.0050	5.3034	3.4799	2.5667	1.7648		1.7496
H12	4.5443	3.2108	2.1403	1.0901	5.0393	5.3034	5.0050	3.4799	2.5667	1.7648	1.7496

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	127.602	C1	C2	H8	113.054
C2	C1	Cl5	114.648	C2	C1	H6	110.894
C2	C1	H7	110.894	C2	C3	C4	124.454
C2	C3	H9	118.601	C3	C2	H8	119.344
C3	C4	H10	111.668	C3	C4	H11	110.873
C3	C4	H12	110.873	C4	C3	H9	116.945
Cl5	C1	H6	106.032	Cl5	C1	H7	106.032
H6	C1	H7	107.969	H10	C4	H11	108.257
H10	C4	H12	108.257	H11	C4	H12	106.732

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULL/cc-pVTZ

	hartrees
Energy at 0K	-616.645931
Energy at 298.15K	-616.653021
HF Energy	-616.335388
Nuclear repulsion energy	201.652773

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 B2PLYP=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3038	16.08
2	A	3160	3020	1.57
3	A	3155	3016	19.73
4	A	3129	2991	7.46
5	A	3108	2970	14.88
6	A	3097	2960	15.66
7	A	3049	2914	23.26
8	A	1735	1658	11.04
9	A	1507	1441	14.06
10	A	1499	1433	2.84
11	A	1496	1430	7.33
12	A	1427	1363	2.29
13	A	1354	1294	3.10
14	A	1341	1282	0.61
15	A	1285	1229	38.00
16	A	1214	1161	2.59
17	A	1129	1079	0.63
18	A	1104	1056	1.92
19	A	1081	1033	1.22
20	A	1011	967	35.89
21	A	961	918	9.08
22	A	898	858	2.99
23	A	813	777	10.38
24	A	690	659	57.53
25	A	496	474	1.46
26	A	357	341	3.94
27	A	279	267	2.04
28	A	215	206	0.91
29	A	160	153	2.42
30	A	90	86	0.37

Unscaled Zero Point Vibrational Energy (zpe) 22009.6 cm^-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 21036.8 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 B2PLYP=FULL/cc-pVTZ

A	B	C
0.48700	0.04936	0.04753

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

Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	0.835	0.098
C2	0.518	0.194	0.452
C3	1.593	0.228	-0.332
C4	2.912	-0.387	-0.004
Cl5	-2.090	-0.404	-0.097
H6	-1.129	1.502	0.874
H7	-0.713	1.369	-0.844
H8	0.557	-0.320	1.403
H9	1.520	0.738	-1.286
H10	2.891	-0.878	0.966
H11	3.192	-1.126	-0.756
H12	3.702	0.364	0.009

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4825	2.4776	3.8818	1.8200	1.0847	1.0838	2.1910	2.6779	4.1353	4.5027	4.4985
C2	1.4825		1.3302	2.5052	2.7315	2.1454	2.1387	1.0822	2.0780	2.6544	3.2168	3.2188
C3	2.4776	1.3302		1.4926	3.7438	3.2379	2.6227	2.0939	1.0840	2.1438	2.1379	2.1410
C4	3.8818	2.5052	1.4926		5.0028	4.5466	4.1147	2.7444	2.2019	1.0873	1.0902	1.0902
Cl5	1.8200	2.7315	3.7438	5.0028		2.3454	2.3661	3.0431	3.9687	5.1152	5.3712	5.8434
H6	1.0847	2.1454	3.2379	4.5466	2.3454		1.7723	2.5382	3.5022	4.6731	5.3133	5.0382
H7	1.0838	2.1387	2.6227	4.1147	2.3661	1.7723		3.0843	2.3620	4.6169	4.6344	4.6074
H8	2.1910	1.0822	2.0939	2.7444	3.0431	2.5382	3.0843		3.0460	2.4398	3.5004	3.5079
H9	2.6779	2.0780	1.0840	2.2019	3.9687	3.5022	2.3620	3.0460		3.0926	2.5594	2.5645
H10	4.1353	2.6544	2.1438	1.0873	5.1152	4.6731	4.6169	2.4398	3.0926		1.7653	1.7653
H11	4.5027	3.2168	2.1379	1.0902	5.3712	5.3133	4.6344	3.5004	2.5594	1.7653		1.7502
H12	4.4985	3.2188	2.1410	1.0902	5.8434	5.0382	4.6074	3.5079	2.5645	1.7653	1.7502

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	123.404	C1	C2	H8	116.501
C2	C1	Cl5	111.195	C2	C1	H6	112.454
C2	C1	H7	111.954	C2	C3	C4	125.021
C2	C3	H9	118.448	C3	C2	H8	120.095
C3	C4	H10	111.434	C3	C4	H11	110.771
C3	C4	H12	111.023	C4	C3	H9	116.531
Cl5	C1	H6	104.846	Cl5	C1	H7	106.358
H6	C1	H7	109.629	H10	C4	H11	108.327
H10	C4	H12	108.338	H11	C4	H12	106.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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: B2PLYP=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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