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=FULL/3-21G*

	hartrees
Energy at 0K	-612.578044
Energy at 298.15K	-612.585141
HF Energy	-612.064668
Nuclear repulsion energy	204.079824

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=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3036	5.66
2	A'	3157	2992	12.47
3	A'	3149	2985	11.89
4	A'	3121	2959	10.61
5	A'	3076	2916	17.23
6	A'	1727	1637	0.61
7	A'	1598	1514	10.11
8	A'	1573	1491	4.15
9	A'	1495	1418	3.42
10	A'	1400	1328	12.10
11	A'	1388	1315	3.67
12	A'	1337	1267	6.13
13	A'	1144	1085	3.91
14	A'	1040	986	5.66
15	A'	931	882	8.92
16	A'	708	671	16.60
17	A'	584	554	6.11
18	A'	345	327	0.78
19	A'	184	174	0.99
20	A"	3172	3007	4.66
21	A"	3139	2976	17.08
22	A"	1586	1503	6.69
23	A"	1262	1196	1.14
24	A"	1135	1076	0.05
25	A"	1023	969	45.08
26	A"	997	945	0.22
27	A"	748	709	0.36
28	A"	239	227	6.26
29	A"	191	181	0.69
30	A"	102	97	1.65

Unscaled Zero Point Vibrational Energy (zpe) 22375.0 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 21211.5 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=FULL/3-21G*

A	B	C
0.33898	0.05992	0.05192

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.337	0.317	0.000
C2	0.000	1.032	0.000
C3	1.215	0.469	0.000
C4	2.514	1.257	0.000
Cl5	-1.192	-1.498	0.000
H6	-1.916	0.574	0.890
H7	-1.916	0.574	-0.890
H8	-0.097	2.120	0.000
H9	1.301	-0.615	0.000
H10	2.314	2.334	0.000
H11	3.113	1.015	0.886
H12	3.113	1.015	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5162	2.5564	3.9641	1.8207	1.0927	1.0927	2.1881	2.7973	4.1709	4.5908	4.5908
C2	1.5162		1.3394	2.5244	2.7976	2.1616	2.1616	1.0913	2.0992	2.6549	3.2370	3.2370
C3	2.5564	1.3394		1.5194	3.1093	3.2568	3.2568	2.1083	1.0874	2.1646	2.1647	2.1647
C4	3.9641	2.5244	1.5194		4.6187	4.5701	4.5701	2.7499	2.2306	1.0958	1.0963	1.0963
Cl5	1.8207	2.7976	3.1093	4.6187		2.3687	2.3687	3.7801	2.6454	5.1944	5.0639	5.0639
H6	1.0927	2.1616	3.2568	4.5701	2.3687		1.7798	2.5474	3.5433	4.6670	5.0486	5.3518
H7	1.0927	2.1616	3.2568	4.5701	2.3687	1.7798		2.5474	3.5433	4.6670	5.3518	5.0486
H8	2.1881	1.0913	2.1083	2.7499	3.7801	2.5474	2.5474		3.0709	2.4201	3.5084	3.5084
H9	2.7973	2.0992	1.0874	2.2306	2.6454	3.5433	3.5433	3.0709		3.1181	2.5935	2.5935
H10	4.1709	2.6549	2.1646	1.0958	5.1944	4.6670	4.6670	2.4201	3.1181		1.7786	1.7786
H11	4.5908	3.2370	2.1647	1.0963	5.0639	5.0486	5.3518	3.5084	2.5935	1.7786		1.7717
H12	4.5908	3.2370	2.1647	1.0963	5.0639	5.3518	5.0486	3.5084	2.5935	1.7786	1.7717

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	126.960	C1	C2	H8	113.086
C2	C1	Cl5	113.630	C2	C1	H6	110.861
C2	C1	H7	110.861	C2	C3	C4	123.901
C2	C3	H9	119.399	C3	C2	H8	119.954
C3	C4	H10	110.685	C3	C4	H11	110.665
C3	C4	H12	110.665	C4	C3	H9	116.699
Cl5	C1	H6	106.080	Cl5	C1	H7	106.080
H6	C1	H7	109.064	H10	C4	H11	108.463
H10	C4	H12	108.463	H11	C4	H12	107.805

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-612.579488
Energy at 298.15K	-612.586549
HF Energy	-612.066869
Nuclear repulsion energy	199.652426

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=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3033	9.82
2	A	3182	3017	6.04
3	A	3166	3001	20.65
4	A	3149	2985	3.05
5	A	3139	2976	15.56
6	A	3131	2969	10.95
7	A	3077	2917	14.59
8	A	1712	1623	3.73
9	A	1594	1512	9.67
10	A	1584	1502	7.81
11	A	1569	1487	5.78
12	A	1495	1418	4.47
13	A	1408	1334	2.75
14	A	1385	1313	0.06
15	A	1351	1280	32.72
16	A	1255	1189	2.11
17	A	1159	1098	1.14
18	A	1134	1075	0.06
19	A	1064	1009	5.50
20	A	1024	970	40.91
21	A	992	941	7.56
22	A	901	854	1.49
23	A	811	769	9.41
24	A	682	646	53.06
25	A	505	479	1.98
26	A	361	342	2.62
27	A	284	269	2.25
28	A	197	186	1.34
29	A	158	149	1.73
30	A	83	79	0.48

Unscaled Zero Point Vibrational Energy (zpe) 22374.1 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 21210.6 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 MP2=FULL/3-21G*

A	B	C
0.47357	0.04848	0.04663

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.785	0.849	0.107
C2	0.523	0.190	0.453
C3	1.607	0.243	-0.338
C4	2.943	-0.396	-0.005
Cl5	-2.107	-0.410	-0.100
H6	-1.135	1.514	0.896
H7	-0.719	1.392	-0.838
H8	0.553	-0.346	1.400
H9	1.549	0.773	-1.289
H10	2.891	-0.908	0.963
H11	3.221	-1.129	-0.771
H12	3.735	0.359	0.043

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5043	2.5067	3.9313	1.8373	1.0908	1.0917	2.2114	2.7207	4.1627	4.5529	4.5471
C2	1.5043		1.3429	2.5317	2.7536	2.1676	2.1569	1.0887	2.1048	2.6596	3.2436	3.2432
C3	2.5067	1.3429		1.5181	3.7782	3.2647	2.6416	2.1160	1.0909	2.1599	2.1626	2.1657
C4	3.9313	2.5317	1.5181		5.0504	4.5926	4.1592	2.7721	2.2272	1.0953	1.0963	1.0963
Cl5	1.8373	2.7536	3.7782	5.0504		2.3751	2.3912	3.0547	4.0227	5.1337	5.4180	5.8946
H6	1.0908	2.1676	3.2647	4.5926	2.3751		1.7881	2.5624	3.5404	4.6991	5.3616	5.0782
H7	1.0917	2.1569	2.6416	4.1592	2.3912	1.7881		3.1061	2.3939	4.6434	4.6779	4.6566
H8	2.2114	1.0887	2.1160	2.7721	3.0547	2.5624	3.1061		3.0787	2.4437	3.5278	3.5308
H9	2.7207	2.1048	1.0909	2.2272	4.0227	3.5404	2.3939	3.0787		3.1142	2.5850	2.5936
H10	4.1627	2.6596	2.1599	1.0953	5.1337	4.6991	4.6434	2.4437	3.1142		1.7787	1.7791
H11	4.5529	3.2436	2.1626	1.0963	5.4180	5.3616	4.6779	3.5278	2.5850	1.7787		1.7725
H12	4.5471	3.2432	2.1657	1.0963	5.8946	5.0782	4.6566	3.5308	2.5936	1.7791	1.7725

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	123.279	C1	C2	H8	116.119
C2	C1	Cl5	110.583	C2	C1	H6	112.312
C2	C1	H7	111.382	C2	C3	C4	124.363
C2	C3	H9	119.366	C3	C2	H8	120.602
C3	C4	H10	110.428	C3	C4	H11	110.587
C3	C4	H12	110.828	C4	C3	H9	116.272
Cl5	C1	H6	105.565	Cl5	C1	H7	106.662
H6	C1	H7	110.030	H10	C4	H11	108.501
H10	C4	H12	108.533	H11	C4	H12	107.880

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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=FULL/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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