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 CCSD(T)=FULL/cc-pVDZ

	hartrees
Energy at 0K	-615.831558
Energy at 298.15K	-615.838582
HF Energy	-615.041549
Nuclear repulsion energy	203.949312

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 CCSD(T)=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3191	3074
2	A'	3142	3026
3	A'	3137	3021
4	A'	3077	2964
5	A'	3042	2930
6	A'	1743	1679
7	A'	1483	1429
8	A'	1469	1415
9	A'	1410	1359
10	A'	1324	1275
11	A'	1312	1264
12	A'	1292	1245
13	A'	1127	1086
14	A'	1055	1016
15	A'	916	882
16	A'	724	697
17	A'	582	560
18	A'	333	320
19	A'	175	169
20	A"	3131	3016
21	A"	3114	3000
22	A"	1472	1418
23	A"	1194	1150
24	A"	1055	1016
25	A"	978	942
26	A"	942	908
27	A"	711	685
28	A"	233	225
29	A"	193	186
30	A"	106	102

Unscaled Zero Point Vibrational Energy (zpe) 21831.4 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 21028.0 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 CCSD(T)=FULL/cc-pVDZ

A	B	C
0.34449	0.05951	0.05174

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

Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.327	0.302	0.000
C2	0.000	1.023	0.000
C3	1.231	0.469	0.000
C4	2.513	1.268	0.000
Cl5	-1.203	-1.496	0.000
H6	-1.917	0.576	0.892
H7	-1.917	0.576	-0.892
H8	-0.100	2.121	0.000
H9	1.322	-0.625	0.000
H10	2.312	2.354	0.000
H11	3.126	1.028	0.889
H12	3.126	1.028	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5105	2.5642	3.9598	1.8024	1.1042	1.1042	2.1941	2.8071	4.1785	4.5988	4.5988
C2	1.5105		1.3500	2.5247	2.7916	2.1614	2.1614	1.1025	2.1129	2.6683	3.2500	3.2500
C3	2.5642	1.3500		1.5099	3.1289	3.2743	3.2743	2.1213	1.0983	2.1729	2.1662	2.1662
C4	3.9598	2.5247	1.5099		4.6312	4.5717	4.5717	2.7486	2.2364	1.1047	1.1066	1.1066
Cl5	1.8024	2.7916	3.1289	4.6312		2.3663	2.3663	3.7814	2.6713	5.2139	5.0894	5.0894
H6	1.1042	2.1614	3.2743	4.5717	2.3663		1.7847	2.5465	3.5683	4.6742	5.0633	5.3677
H7	1.1042	2.1614	3.2743	4.5717	2.3663	1.7847		2.5465	3.5683	4.6742	5.3677	5.0633
H8	2.1941	1.1025	2.1213	2.7486	3.7814	2.5465	2.5465		3.0925	2.4238	3.5203	3.5203
H9	2.8071	2.1129	1.0983	2.2364	2.6713	3.5683	3.5683	3.0925		3.1397	2.6033	2.6033
H10	4.1785	2.6683	2.1729	1.1047	5.2139	4.6742	4.6742	2.4238	3.1397		1.7923	1.7923
H11	4.5988	3.2500	2.1662	1.1066	5.0894	5.0633	5.3677	3.5203	2.6033	1.7923		1.7788
H12	4.5988	3.2500	2.1662	1.1066	5.0894	5.3677	5.0633	3.5203	2.6033	1.7923	1.7788

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	127.290	C1	C2	H8	113.296
C2	C1	Cl5	114.554	C2	C1	H6	110.550
C2	C1	H7	110.550	C2	C3	C4	123.865
C2	C3	H9	118.949	C3	C2	H8	119.414
C3	C4	H10	111.478	C3	C4	H11	110.821
C3	C4	H12	110.821	C4	C3	H9	117.186
Cl5	C1	H6	106.517	Cl5	C1	H7	106.517
H6	C1	H7	107.830	H10	C4	H11	108.294
H10	C4	H12	108.294	H11	C4	H12	106.975

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCSD(T)=FULL/cc-pVDZ

	hartrees
Energy at 0K	-615.833232
Energy at 298.15K	-615.840227
HF Energy	-615.043983
Nuclear repulsion energy	199.682454

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 CCSD(T)=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3172	3055
2	A	3156	3040
3	A	3152	3036
4	A	3137	3022
5	A	3117	3002
6	A	3093	2979
7	A	3044	2932
8	A	1732	1669
9	A	1483	1428
10	A	1473	1419
11	A	1471	1417
12	A	1409	1357
13	A	1331	1282
14	A	1313	1265
15	A	1271	1225
16	A	1199	1155
17	A	1117	1076
18	A	1107	1066
19	A	1054	1015
20	A	982	946
21	A	945	910
22	A	884	852
23	A	786	757
24	A	705	679
25	A	485	467
26	A	356	343
27	A	272	262
28	A	200	192
29	A	156	151
30	A	85	82

Unscaled Zero Point Vibrational Energy (zpe) 21843.5 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 21039.6 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 CCSD(T)=FULL/cc-pVDZ

A	B	C
0.48484	0.04830	0.04656

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

Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.788	0.827	0.129
C2	0.516	0.155	0.455
C3	1.616	0.256	-0.325
C4	2.946	-0.386	-0.016
Cl5	-2.110	-0.397	-0.112
H6	-1.131	1.480	0.949
H7	-0.718	1.415	-0.800
H8	0.546	-0.436	1.383
H9	1.551	0.844	-1.255
H10	2.904	-0.955	0.930
H11	3.244	-1.078	-0.826
H12	3.743	0.377	0.071

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5018	2.5114	3.9282	1.8183	1.1028	1.1021	2.2237	2.7175	4.1768	4.5604	4.5528
C2	1.5018		1.3524	2.5341	2.7429	2.1699	2.1647	1.1001	2.1144	2.6766	3.2573	3.2574
C3	2.5114	1.3524		1.5091	3.7889	3.2653	2.6488	2.1301	1.1019	2.1682	2.1643	2.1667
C4	3.9282	2.5341	1.5091		5.0572	4.5860	4.1576	2.7777	2.2345	1.1043	1.1065	1.1065
Cl5	1.8183	2.7429	3.7889	5.0572		2.3683	2.3867	3.0488	4.0315	5.1522	5.4450	5.9068
H6	1.1028	2.1699	3.2653	4.5860	2.3683		1.7979	2.5830	3.5287	4.7128	5.3698	5.0732
H7	1.1021	2.1647	2.6488	4.1576	2.3867	1.7979		3.1290	2.3839	4.6619	4.6818	4.6620
H8	2.2237	1.1001	2.1301	2.7777	3.0488	2.5830	3.1290		3.0988	2.4564	3.5454	3.5493
H9	2.7175	2.1144	1.1019	2.2345	4.0315	3.5287	2.3839	3.0988		3.1366	2.5970	2.6031
H10	4.1768	2.6766	2.1682	1.1043	5.1522	4.7128	4.6619	2.4564	3.1366		1.7928	1.7929
H11	4.5604	3.2573	2.1643	1.1065	5.4450	5.3698	4.6818	3.5454	2.5970	1.7928		1.7800
H12	4.5528	3.2574	2.1667	1.1065	5.9068	5.0732	4.6620	3.5493	2.6031	1.7929	1.7800

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	123.173	C1	C2	H8	116.599
C2	C1	Cl5	111.055	C2	C1	H6	111.924
C2	C1	H7	111.550	C2	C3	C4	124.555
C2	C3	H9	118.618	C3	C2	H8	120.227
C3	C4	H10	111.182	C3	C4	H11	110.736
C3	C4	H12	110.923	C4	C3	H9	116.827
Cl5	C1	H6	105.722	Cl5	C1	H7	107.060
H6	C1	H7	109.253	H10	C4	H11	108.377
H10	C4	H12	108.384	H11	C4	H12	107.099

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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: CCSD(T)=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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