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

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

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 MP4/TZVP

	hartrees
Energy at 0K	-615.889124
Energy at 298.15K
HF Energy	-615.084201
Nuclear repulsion energy	204.905605

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 MP4/TZVP

Rotational Constants (cm^-1) from geometry optimized at MP4/TZVP

A	B	C
0.34817	0.05993	0.05213

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

Geometric Data calculated at MP4/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.319	0.301	0.000
C2	0.000	1.019	0.000
C3	1.222	0.475	0.000
C4	2.494	1.277	0.000
Cl5	-1.194	-1.501	0.000
H6	-1.897	0.570	0.885
H7	-1.897	0.570	-0.885
H8	-0.105	2.105	0.000
H9	1.322	-0.606	0.000
H10	2.287	2.351	0.000
H11	3.100	1.044	0.881
H12	3.100	1.044	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5017	2.5469	3.9358	1.8055	1.0914	1.0914	2.1742	2.7920	4.1474	4.5668	4.5668
C2	1.5017		1.3376	2.5072	2.7880	2.1416	2.1416	1.0906	2.0950	2.6461	3.2230	3.2230
C3	2.5469	1.3376		1.5035	3.1210	3.2442	3.2442	2.1013	1.0864	2.1563	2.1511	2.1511
C4	3.9358	2.5072	1.5035		4.6168	4.5353	4.5353	2.7274	2.2187	1.0932	1.0947	1.0947
Cl5	1.8055	2.7880	3.1210	4.6168		2.3590	2.3590	3.7659	2.6696	5.1907	5.0685	5.0685
H6	1.0914	2.1416	3.2442	4.5353	2.3590		1.7709	2.5205	3.5398	4.6327	5.0200	5.3219
H7	1.0914	2.1416	3.2442	4.5353	2.3590	1.7709		2.5205	3.5398	4.6327	5.3219	5.0200
H8	2.1742	1.0906	2.1013	2.7274	3.7659	2.5205	2.5205		3.0635	2.4042	3.4890	3.4890
H9	2.7920	2.0950	1.0864	2.2187	2.6696	3.5398	3.5398	3.0635		3.1105	2.5816	2.5816
H10	4.1474	2.6461	2.1563	1.0932	5.1907	4.6327	4.6327	2.4042	3.1105		1.7734	1.7734
H11	4.5668	3.2230	2.1511	1.0947	5.0685	5.0200	5.3219	3.4890	2.5816	1.7734		1.7627
H12	4.5668	3.2230	2.1511	1.0947	5.0685	5.3219	5.0200	3.4890	2.5816	1.7734	1.7627

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	127.445		C1	C2	H8	113.053
C2	C1	Cl5	114.605		C2	C1	H6	110.352
C2	C1	H7	110.352		C2	C3	C4	123.787
C2	C3	H9	119.237		C3	C2	H8	119.503
C3	C4	H10	111.300		C3	C4	H11	110.786
C3	C4	H12	110.786		C4	C3	H9	116.975
Cl5	C1	H6	106.411		Cl5	C1	H7	106.411
H6	C1	H7	108.438		H10	C4	H11	108.297
H10	C4	H12	108.297		H11	C4	H12	107.234

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP4/TZVP

	hartrees
Energy at 0K	-615.891661
Energy at 298.15K	-615.898676
HF Energy	-615.086925
Nuclear repulsion energy	200.842966

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 MP4/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3176	3059
2	A	3162	3045
3	A	3151	3034
4	A	3131	3015
5	A	3110	2995
6	A	3102	2987
7	A	3044	2931
8	A	1715	1651
9	A	1511	1455
10	A	1487	1432
11	A	1483	1428
12	A	1434	1381
13	A	1363	1313
14	A	1337	1287
15	A	1315	1266
16	A	1221	1176
17	A	1137	1095
18	A	1102	1061
19	A	1065	1025
20	A	966	930
21	A	958	923
22	A	887	854
23	A	772	743
24	A	695	669
25	A	494	476
26	A	354	341
27	A	277	266
28	A	198	191
29	A	156	150
30	A	87	84

Unscaled Zero Point Vibrational Energy (zpe) 21943.6 cm^-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 21129.5 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 MP4/TZVP

A	B	C
0.48128	0.04904	0.04723

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

Geometric Data calculated at MP4/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	0.838	0.100
C2	0.518	0.192	0.455
C3	1.598	0.233	-0.338
C4	2.923	-0.390	-0.004
Cl5	-2.095	-0.406	-0.098
H6	-1.124	1.512	0.884
H7	-0.707	1.379	-0.843
H8	0.558	-0.321	1.413
H9	1.525	0.744	-1.298
H10	2.889	-0.884	0.970
H11	3.204	-1.132	-0.758
H12	3.714	0.366	0.020

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4911	2.4908	3.9010	1.8220	1.0899	1.0897	2.2032	2.6958	4.1442	4.5247	4.5181
C2	1.4911		1.3401	2.5165	2.7368	2.1499	2.1430	1.0882	2.0951	2.6546	3.2304	3.2305
C3	2.4908	1.3401		1.5017	3.7553	3.2461	2.6228	2.1109	1.0900	2.1510	2.1487	2.1509
C4	3.9010	2.5165	1.5017		5.0190	4.5586	4.1238	2.7580	2.2170	1.0928	1.0946	1.0947
Cl5	1.8220	2.7368	3.7553	5.0190		2.3630	2.3810	3.0544	3.9832	5.1199	5.3889	5.8617
H6	1.0899	2.1499	3.2461	4.5586	2.3630		1.7818	2.5433	3.5163	4.6748	5.3303	5.0465
H7	1.0897	2.1430	2.6228	4.1238	2.3810	1.7818		3.0954	2.3640	4.6195	4.6478	4.6168
H8	2.2032	1.0882	2.1109	2.7580	3.0544	2.5433	3.0954		3.0693	2.4391	3.5174	3.5181
H9	2.6958	2.0951	1.0900	2.2170	3.9832	3.5163	2.3640	3.0693		3.1075	2.5749	2.5833
H10	4.1442	2.6546	2.1510	1.0928	5.1199	4.6748	4.6195	2.4391	3.1075		1.7737	1.7740
H11	4.5247	3.2304	2.1487	1.0946	5.3889	5.3303	4.6478	3.5174	2.5749	1.7737		1.7636
H12	4.5181	3.2305	2.1509	1.0947	5.8617	5.0465	4.6168	3.5181	2.5833	1.7740	1.7636

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	123.138		C1	C2	H8	116.467
C2	C1	Cl5	110.997		C2	C1	H6	111.870
C2	C1	H7	111.323		C2	C3	C4	124.526
C2	C3	H9	118.759		C3	C2	H8	120.392
C3	C4	H10	111.021		C3	C4	H11	110.726
C3	C4	H12	110.897		C4	C3	H9	116.714
Cl5	C1	H6	105.720		Cl5	C1	H7	107.008
H6	C1	H7	109.664		H10	C4	H11	108.360
H10	C4	H12	108.382		H11	C4	H12	107.330

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability