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/6-31G**

	hartrees
Energy at 0K	-615.760922
Energy at 298.15K	-615.768036
HF Energy	-615.020017
Nuclear repulsion energy	205.548008

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3057	8.20
2	A'	3215	3014	18.95
3	A'	3202	3003	16.69
4	A'	3149	2952	21.83
5	A'	3109	2915	26.62
6	A'	1809	1696	0.43
7	A'	1558	1461	7.41
8	A'	1541	1445	2.28
9	A'	1478	1386	2.90
10	A'	1397	1310	34.27
11	A'	1369	1283	3.19
12	A'	1349	1265	0.53
13	A'	1159	1087	0.08
14	A'	1087	1019	7.07
15	A'	948	889	6.19
16	A'	756	708	15.32
17	A'	601	563	2.69
18	A'	342	321	0.95
19	A'	179	168	0.67
20	A"	3201	3002	10.02
21	A"	3181	2982	23.53
22	A"	1542	1446	4.45
23	A"	1249	1171	2.25
24	A"	1103	1034	0.91
25	A"	1016	953	29.27
26	A"	987	925	1.23
27	A"	736	690	0.16
28	A"	238	223	4.05
29	A"	195	182	0.71
30	A"	100	94	1.44

Unscaled Zero Point Vibrational Energy (zpe) 22527.0 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 21121.4 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/6-31G**

A	B	C
0.35347	0.06006	0.05233

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

Geometric Data calculated at CCD/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.316	0.287	0.000
C2	0.000	1.012	0.000
C3	1.222	0.477	0.000
C4	2.489	1.283	0.000
Cl5	-1.192	-1.496	0.000
H6	-1.898	0.560	0.880
H7	-1.898	0.560	-0.880
H8	-0.111	2.093	0.000
H9	1.329	-0.601	0.000
H10	2.279	2.352	0.000
H11	3.095	1.054	0.878
H12	3.095	1.054	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5025	2.5447	3.9330	1.7875	1.0892	1.0892	2.1712	2.7899	4.1456	4.5628	4.5628
C2	1.5025		1.3338	2.5035	2.7767	2.1400	2.1400	1.0868	2.0900	2.6435	3.2177	3.2177
C3	2.5447	1.3338		1.5019	3.1167	3.2419	3.2419	2.0950	1.0831	2.1529	2.1484	2.1484
C4	3.9330	2.5035	1.5019		4.6115	4.5319	4.5319	2.7232	2.2125	1.0897	1.0915	1.0915
Cl5	1.7875	2.7767	3.1167	4.6115		2.3447	2.3447	3.7484	2.6743	5.1817	5.0647	5.0647
H6	1.0892	2.1400	3.2419	4.5319	2.3447		1.7595	2.5136	3.5397	4.6292	5.0173	5.3164
H7	1.0892	2.1400	3.2419	4.5319	2.3447	1.7595		2.5136	3.5397	4.6292	5.3164	5.0173
H8	2.1712	1.0868	2.0950	2.7232	3.7484	2.5136	2.5136		3.0549	2.4037	3.4830	3.4830
H9	2.7899	2.0900	1.0831	2.2125	2.6743	3.5397	3.5397	3.0549		3.1023	2.5754	2.5754
H10	4.1456	2.6435	2.1529	1.0897	5.1817	4.6292	4.6292	2.4037	3.1023		1.7671	1.7671
H11	4.5628	3.2177	2.1484	1.0915	5.0647	5.0173	5.3164	3.4830	2.5754	1.7671		1.7566
H12	4.5628	3.2177	2.1484	1.0915	5.0647	5.3164	5.0173	3.4830	2.5754	1.7671	1.7566

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	127.482	C1	C2	H8	112.986
C2	C1	Cl5	114.852	C2	C1	H6	110.306
C2	C1	H7	110.306	C2	C3	C4	123.869
C2	C3	H9	119.344	C3	C2	H8	119.532
C3	C4	H10	111.346	C3	C4	H11	110.877
C3	C4	H12	110.877	C4	C3	H9	116.787
Cl5	C1	H6	106.655	Cl5	C1	H7	106.655
H6	C1	H7	107.750	H10	C4	H11	108.215
H10	C4	H12	108.215	H11	C4	H12	107.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-615.762934
Energy at 298.15K	-615.770031
HF Energy	-615.022552
Nuclear repulsion energy	201.404586

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3041	19.80
2	A	3227	3026	5.01
3	A	3221	3020	25.49
4	A	3204	3004	6.84
5	A	3182	2983	21.75
6	A	3164	2967	19.79
7	A	3111	2917	24.40
8	A	1800	1687	4.53
9	A	1556	1459	7.80
10	A	1543	1447	2.33
11	A	1541	1445	5.06
12	A	1477	1385	2.20
13	A	1398	1311	14.64
14	A	1370	1285	3.19
15	A	1345	1261	33.25
16	A	1251	1173	1.13
17	A	1165	1093	0.49
18	A	1130	1060	2.10
19	A	1102	1033	1.24
20	A	1019	955	29.27
21	A	984	923	5.84
22	A	917	859	1.66
23	A	821	770	21.93
24	A	740	694	27.26
25	A	500	469	1.42
26	A	365	342	1.58
27	A	280	262	1.81
28	A	200	188	0.85
29	A	159	149	1.60
30	A	84	79	0.44

Unscaled Zero Point Vibrational Energy (zpe) 22550.3 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 21143.1 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 CCD/6-31G**

A	B	C
0.49741	0.04893	0.04721

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

Geometric Data calculated at CCD/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.783	0.815	0.125
C2	0.517	0.155	0.451
C3	1.601	0.250	-0.324
C4	2.927	-0.381	-0.015
Cl5	-2.098	-0.392	-0.109
H6	-1.115	1.469	0.929
H7	-0.711	1.393	-0.793
H8	0.550	-0.416	1.372
H9	1.539	0.819	-1.248
H10	2.889	-0.933	0.923
H11	3.222	-1.072	-0.807
H12	3.712	0.374	0.063

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4942	2.4912	3.9011	1.8004	1.0879	1.0870	2.2021	2.6973	4.1449	4.5245	4.5167
C2	1.4942		1.3361	2.5128	2.7300	2.1488	2.1419	1.0847	2.0904	2.6522	3.2255	3.2252
C3	2.4912	1.3361		1.5010	3.7608	3.2298	2.6214	2.1043	1.0865	2.1484	2.1468	2.1491
C4	3.9011	2.5128	1.5010		5.0263	4.5445	4.1219	2.7530	2.2110	1.0893	1.0914	1.0915
Cl5	1.8004	2.7300	3.7608	5.0263		2.3469	2.3621	3.0341	3.9987	5.1217	5.4083	5.8624
H6	1.0879	2.1488	3.2298	4.5445	2.3469		1.7699	2.5537	3.4929	4.6692	5.3175	5.0241
H7	1.0870	2.1419	2.6214	4.1219	2.3621	1.7699		3.0905	2.3658	4.6171	4.6417	4.6183
H8	2.2021	1.0847	2.1043	2.7530	3.0341	2.5537	3.0905		3.0609	2.4376	3.5098	3.5122
H9	2.6973	2.0904	1.0865	2.2110	3.9987	3.4929	2.3658	3.0609		3.0996	2.5700	2.5764
H10	4.1449	2.6522	2.1484	1.0893	5.1217	4.6692	4.6171	2.4376	3.0996		1.7673	1.7675
H11	4.5245	3.2255	2.1468	1.0914	5.4083	5.3175	4.6417	3.5098	2.5700	1.7673		1.7574
H12	4.5167	3.2252	2.1491	1.0915	5.8624	5.0241	4.6183	3.5122	2.5764	1.7675	1.7574

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	123.237	C1	C2	H8	116.370
C2	C1	Cl5	111.577	C2	C1	H6	111.681
C2	C1	H7	111.173	C2	C3	C4	124.573
C2	C3	H9	118.928	C3	C2	H8	120.392
C3	C4	H10	111.078	C3	C4	H11	110.821
C3	C4	H12	111.003	C4	C3	H9	116.499
Cl5	C1	H6	106.050	Cl5	C1	H7	107.188
H6	C1	H7	108.931	H10	C4	H11	108.275
H10	C4	H12	108.287	H11	C4	H12	107.237

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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