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 MP2/3-21G

	hartrees
Energy at 0K	-612.368523
Energy at 298.15K	-612.375566
HF Energy	-611.960700
Nuclear repulsion energy	201.648352

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3063	3.98
2	A'	3152	3009	18.55
3	A'	3149	3006	6.96
4	A'	3142	2999	5.98
5	A'	3076	2936	16.74
6	A'	1726	1648	0.71
7	A'	1597	1525	10.78
8	A'	1565	1494	2.72
9	A'	1496	1427	3.60
10	A'	1393	1329	4.35
11	A'	1386	1323	12.77
12	A'	1319	1259	13.52
13	A'	1142	1090	3.77
14	A'	1046	999	5.67
15	A'	930	887	8.85
16	A'	677	647	14.18
17	A'	564	538	8.43
18	A'	338	322	1.03
19	A'	180	172	1.28
20	A"	3204	3059	3.77
21	A"	3139	2996	16.77
22	A"	1585	1513	6.75
23	A"	1235	1178	1.31
24	A"	1136	1084	0.04
25	A"	1022	975	46.99
26	A"	962	918	0.04
27	A"	747	713	0.42
28	A"	239	228	6.44
29	A"	190	181	0.69
30	A"	94	90	1.80

Unscaled Zero Point Vibrational Energy (zpe) 22319.0 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 21303.5 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 MP2/3-21G

A	B	C
0.32286	0.05892	0.05079

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.337	0.361	0.000
C2	0.000	1.060	0.000
C3	1.214	0.492	0.000
C4	2.515	1.276	0.000
Cl5	-1.192	-1.546	0.000
H6	-1.920	0.585	0.894
H7	-1.920	0.585	-0.894
H8	-0.090	2.148	0.000
H9	1.294	-0.592	0.000
H10	2.319	2.354	0.000
H11	3.113	1.032	0.886
H12	3.113	1.032	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5090	2.5543	3.9599	1.9123	1.0907	1.0907	2.1798	2.7986	4.1643	4.5873	4.5873
C2	1.5090		1.3398	2.5246	2.8654	2.1706	2.1706	1.0920	2.0983	2.6556	3.2370	3.2370
C3	2.5543	1.3398		1.5194	3.1527	3.2599	3.2599	2.1073	1.0870	2.1652	2.1644	2.1644
C4	3.9599	2.5246	1.5194		4.6589	4.5769	4.5769	2.7472	2.2315	1.0959	1.0964	1.0964
Cl5	1.9123	2.8654	3.1527	4.6589		2.4229	2.4229	3.8550	2.6627	5.2473	5.0953	5.0953
H6	1.0907	2.1706	3.2599	4.5769	2.4229		1.7890	2.5677	3.5376	4.6794	5.0529	5.3574
H7	1.0907	2.1706	3.2599	4.5769	2.4229	1.7890		2.5677	3.5376	4.6794	5.3574	5.0529
H8	2.1798	1.0920	2.1073	2.7472	3.8550	2.5677	2.5677		3.0697	2.4174	3.5058	3.5058
H9	2.7986	2.0983	1.0870	2.2315	2.6627	3.5376	3.5376	3.0697		3.1190	2.5941	2.5941
H10	4.1643	2.6556	2.1652	1.0959	5.2473	4.6794	4.6794	2.4174	3.1190		1.7790	1.7790
H11	4.5873	3.2370	2.1644	1.0964	5.0953	5.0529	5.3574	3.5058	2.5941	1.7790		1.7718
H12	4.5873	3.2370	2.1644	1.0964	5.0953	5.3574	5.0529	3.5058	2.5941	1.7790	1.7718

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	127.334	C1	C2	H8	112.886
C2	C1	Cl5	113.231	C2	C1	H6	112.216
C2	C1	H7	112.216	C2	C3	C4	123.884
C2	C3	H9	119.322	C3	C2	H8	119.780
C3	C4	H10	110.722	C3	C4	H11	110.630
C3	C4	H12	110.630	C4	C3	H9	116.794
Cl5	C1	H6	104.212	Cl5	C1	H7	104.212
H6	C1	H7	110.194	H10	C4	H11	108.480
H10	C4	H12	108.480	H11	C4	H12	107.806

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-612.370817
Energy at 298.15K	-612.377838
HF Energy	-611.963765
Nuclear repulsion energy	197.306996

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3084	4.64
2	A	3187	3042	10.11
3	A	3165	3021	20.39
4	A	3155	3011	8.53
5	A	3149	3005	2.71
6	A	3139	2996	14.77
7	A	3076	2936	13.80
8	A	1709	1631	6.41
9	A	1594	1521	10.63
10	A	1584	1512	8.08
11	A	1564	1493	5.12
12	A	1495	1427	4.66
13	A	1407	1343	1.47
14	A	1386	1323	0.10
15	A	1312	1253	43.86
16	A	1236	1180	2.87
17	A	1147	1095	1.49
18	A	1133	1081	0.07
19	A	1074	1025	9.11
20	A	1023	976	40.87
21	A	976	931	7.92
22	A	885	844	2.11
23	A	810	774	7.81
24	A	638	609	60.68
25	A	504	482	2.37
26	A	346	330	3.65
27	A	285	272	2.27
28	A	197	188	1.48
29	A	154	147	2.14
30	A	84	80	0.65

Unscaled Zero Point Vibrational Energy (zpe) 22320.7 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 21305.1 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 MP2/3-21G

A	B	C
0.44261	0.04781	0.04578

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

Geometric Data calculated at MP2/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.745	0.904	0.064
C2	0.545	0.257	0.452
C3	1.616	0.208	-0.359
C4	2.945	-0.423	0.015
Cl5	-2.137	-0.432	-0.079
H6	-1.132	1.592	0.814
H7	-0.704	1.372	-0.919
H8	0.584	-0.186	1.445
H9	1.552	0.644	-1.357
H10	2.901	-0.836	1.028
H11	3.195	-1.233	-0.681
H12	3.753	0.317	-0.026

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4941	2.4976	3.9215	1.9349	1.0885	1.0898	2.2049	2.7133	4.1535	4.5434	4.5372
C2	1.4941		1.3444	2.5326	2.8192	2.1737	2.1640	1.0887	2.1060	2.6608	3.2442	3.2444
C3	2.4976	1.3444		1.5177	3.8176	3.2929	2.6557	2.1159	1.0910	2.1601	2.1616	2.1654
C4	3.9215	2.5326	1.5177		5.0826	4.6174	4.1726	2.7710	2.2273	1.0954	1.0965	1.0965
Cl5	1.9349	2.8192	3.8176	5.0826		2.4295	2.4522	3.1280	4.0492	5.1740	5.4247	5.9377
H6	1.0885	2.1737	3.2929	4.6174	2.4295		1.7988	2.5502	3.5798	4.7126	5.3791	5.1185
H7	1.0898	2.1640	2.6557	4.1726	2.4522	1.7988		3.1109	2.4106	4.6549	4.6950	4.6670
H8	2.2049	1.0887	2.1159	2.7710	3.1280	2.5502	3.1109		3.0788	2.4428	3.5262	3.5305
H9	2.7133	2.1060	1.0910	2.2273	4.0492	3.5798	2.4106	3.0788		3.1147	2.5842	2.5933
H10	4.1535	2.6608	2.1601	1.0954	5.1740	4.7126	4.6549	2.4428	3.1147		1.7791	1.7796
H11	4.5434	3.2442	2.1616	1.0965	5.4247	5.3791	4.6950	3.5262	2.5842	1.7791		1.7727
H12	4.5372	3.2444	2.1654	1.0965	5.9377	5.1185	4.6670	3.5305	2.5933	1.7796	1.7727

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	123.178	C1	C2	H8	116.352
C2	C1	Cl5	109.936	C2	C1	H6	113.707
C2	C1	H7	112.821	C2	C3	C4	124.359
C2	C3	H9	119.343	C3	C2	H8	120.469
C3	C4	H10	110.469	C3	C4	H11	110.518
C3	C4	H12	110.826	C4	C3	H9	116.298
Cl5	C1	H6	103.366	Cl5	C1	H7	104.858
H6	C1	H7	111.337	H10	C4	H11	108.514
H10	C4	H12	108.563	H11	C4	H12	107.866

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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