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 MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-615.774699
Energy at 298.15K	-615.781801
HF Energy	-615.050540
Nuclear repulsion energy	204.671351

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 MP2/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3077	4.80
2	A'	3164	3035	12.57
3	A'	3155	3026	14.90
4	A'	3093	2966	17.40
5	A'	3054	2929	26.50
6	A'	1728	1658	0.29
7	A'	1484	1424	11.21
8	A'	1467	1407	2.38
9	A'	1398	1340	3.28
10	A'	1324	1270	19.45
11	A'	1315	1261	12.18
12	A'	1293	1240	2.03
13	A'	1132	1086	0.55
14	A'	1060	1016	10.20
15	A'	917	880	8.55
16	A'	730	700	16.68
17	A'	585	561	3.13
18	A'	337	323	0.94
19	A'	178	171	0.74
20	A"	3152	3023	2.17
21	A"	3133	3005	13.63
22	A"	1468	1408	6.05
23	A"	1198	1149	2.61
24	A"	1054	1011	1.21
25	A"	977	937	36.54
26	A"	949	910	0.02
27	A"	717	687	0.37
28	A"	242	232	3.92
29	A"	206	197	2.39
30	A"	116	111	0.93

Unscaled Zero Point Vibrational Energy (zpe) 21917.5 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 21018.8 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 MP2/aug-cc-pVDZ

A	B	C
0.34261	0.06030	0.05229

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.326	0.316	0.000
C2	0.000	1.025	0.000
C3	1.224	0.458	0.000
C4	2.510	1.240	0.000
Cl5	-1.199	-1.482	0.000
H6	-1.912	0.582	0.893
H7	-1.912	0.582	-0.893
H8	-0.086	2.121	0.000
H9	1.296	-0.635	0.000
H10	2.319	2.325	0.000
H11	3.117	0.994	0.887
H12	3.117	0.994	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5043	2.5542	3.9463	1.8025	1.1003	1.1003	2.1904	2.7896	4.1627	4.5815	4.5815
C2	1.5043		1.3489	2.5192	2.7794	2.1563	2.1563	1.0992	2.1063	2.6586	3.2408	3.2408
C3	2.5542	1.3489		1.5054	3.1040	3.2627	3.2627	2.1171	1.0954	2.1646	2.1581	2.1581
C4	3.9463	2.5192	1.5054		4.6010	4.5590	4.5590	2.7415	2.2339	1.1011	1.1026	1.1026
Cl5	1.8025	2.7794	3.1040	4.6010		2.3589	2.3589	3.7713	2.6351	5.1839	5.0542	5.0542
H6	1.1003	2.1563	3.2627	4.5590	2.3589		1.7859	2.5498	3.5453	4.6627	5.0458	5.3505
H7	1.1003	2.1563	3.2627	4.5590	2.3589	1.7859		2.5498	3.5453	4.6627	5.3505	5.0458
H8	2.1904	1.0992	2.1171	2.7415	3.7713	2.5498	2.5498		3.0833	2.4141	3.5096	3.5096
H9	2.7896	2.1063	1.0954	2.2339	2.6351	3.5453	3.5453	3.0833		3.1317	2.5990	2.5990
H10	4.1627	2.6586	2.1646	1.1011	5.1839	4.6627	4.6627	2.4141	3.1317		1.7873	1.7873
H11	4.5815	3.2408	2.1581	1.1026	5.0542	5.0458	5.3505	3.5096	2.5990	1.7873		1.7737
H12	4.5815	3.2408	2.1581	1.1026	5.0542	5.3505	5.0458	3.5096	2.5990	1.7873	1.7737

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	126.986	C1	C2	H8	113.650
C2	C1	Cl5	114.091	C2	C1	H6	110.810
C2	C1	H7	110.810	C2	C3	C4	123.818
C2	C3	H9	118.655	C3	C2	H8	119.363
C3	C4	H10	111.343	C3	C4	H11	110.737
C3	C4	H12	110.737	C4	C3	H9	117.527
Cl5	C1	H6	106.172	Cl5	C1	H7	106.172
H6	C1	H7	108.486	H10	C4	H11	108.396
H10	C4	H12	108.396	H11	C4	H12	107.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-615.776567
Energy at 298.15K	-615.783627
HF Energy	-615.053345
Nuclear repulsion energy	200.227285

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 MP2/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3066	11.79
2	A	3180	3050	1.23
3	A	3176	3046	19.99
4	A	3158	3028	5.32
5	A	3134	3006	12.00
6	A	3109	2982	13.96
7	A	3055	2930	22.56
8	A	1716	1646	8.73
9	A	1482	1422	12.94
10	A	1469	1409	2.69
11	A	1468	1407	6.82
12	A	1397	1340	2.41
13	A	1335	1280	4.12
14	A	1318	1264	1.40
15	A	1271	1219	35.29
16	A	1204	1155	1.94
17	A	1123	1077	0.51
18	A	1118	1072	1.95
19	A	1053	1010	1.87
20	A	984	944	37.87
21	A	947	909	8.91
22	A	890	853	2.55
23	A	791	758	17.36
24	A	703	674	43.39
25	A	491	471	1.26
26	A	359	345	2.68
27	A	277	266	2.07
28	A	212	204	0.98
29	A	161	154	2.16
30	A	89	86	0.52

Unscaled Zero Point Vibrational Energy (zpe) 21934.5 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 21035.2 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 MP2/aug-cc-pVDZ

A	B	C
0.47859	0.04882	0.04702

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.782	0.838	0.113
C2	0.512	0.178	0.460
C3	1.605	0.244	-0.333
C4	2.931	-0.389	-0.010
Cl5	-2.098	-0.405	-0.105
H6	-1.143	1.501	0.911
H7	-0.715	1.392	-0.833
H8	0.552	-0.374	1.408
H9	1.529	0.792	-1.282
H10	2.892	-0.915	0.956
H11	3.218	-1.113	-0.790
H12	3.728	0.371	0.039

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4939	2.4999	3.9120	1.8229	1.0988	1.0985	2.2189	2.6989	4.1573	4.5410	4.5345
C2	1.4939		1.3521	2.5280	2.7332	2.1663	2.1575	1.0968	2.1083	2.6653	3.2481	3.2490
C3	2.4999	1.3521		1.5040	3.7660	3.2680	2.6367	2.1262	1.0984	2.1591	2.1564	2.1590
C4	3.9120	2.5280	1.5040		5.0294	4.5838	4.1403	2.7692	2.2315	1.1006	1.1026	1.1026
Cl5	1.8229	2.7332	3.7660	5.0294		2.3613	2.3814	3.0510	3.9958	5.1270	5.4064	5.8789
H6	1.0988	2.1663	3.2680	4.5838	2.3613		1.7997	2.5750	3.5279	4.7029	5.3611	5.0754
H7	1.0985	2.1575	2.6367	4.1403	2.3814	1.7997		3.1217	2.3651	4.6409	4.6633	4.6413
H8	2.2189	1.0968	2.1262	2.7692	3.0510	2.5750	3.1217		3.0896	2.4442	3.5336	3.5380
H9	2.6989	2.1083	1.0984	2.2315	3.9958	3.5279	2.3651	3.0896		3.1278	2.5933	2.5996
H10	4.1573	2.6653	2.1591	1.1006	5.1270	4.7029	4.6409	2.4442	3.1278		1.7878	1.7876
H11	4.5410	3.2481	2.1564	1.1026	5.4064	5.3611	4.6633	3.5336	2.5933	1.7878		1.7745
H12	4.5345	3.2490	2.1590	1.1026	5.8789	5.0754	4.6413	3.5380	2.5996	1.7876	1.7745

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	122.826	C1	C2	H8	117.023
C2	C1	Cl5	110.594	C2	C1	H6	112.454
C2	C1	H7	111.757	C2	C3	C4	124.445
C2	C3	H9	118.338	C3	C2	H8	120.151
C3	C4	H10	111.035	C3	C4	H11	110.694
C3	C4	H12	110.901	C4	C3	H9	117.216
Cl5	C1	H6	105.128	Cl5	C1	H7	106.562
H6	C1	H7	109.981	H10	C4	H11	108.469
H10	C4	H12	108.460	H11	C4	H12	107.154

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/aug-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: MP2/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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