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

Energy calculated at QCISD(T)=FULL/6-31+G**

	hartrees
Energy at 0K	-615.830862
Energy at 298.15K	-615.837858
HF Energy	-615.023458
Nuclear repulsion energy	205.028126

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 QCISD(T)=FULL/6-31+G**

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'	3225	3225
2	A'	3175	3175
3	A'	3167	3167
4	A'	3117	3117
5	A'	3075	3075
6	A'	1750	1750
7	A'	1535	1535
8	A'	1515	1515
9	A'	1456	1456
10	A'	1373	1373
11	A'	1346	1346
12	A'	1328	1328
13	A'	1143	1143
14	A'	1069	1069
15	A'	931	931
16	A'	731	731
17	A'	587	587
18	A'	336	336
19	A'	176	176
20	A"	3171	3171
21	A"	3146	3146
22	A"	1514	1514
23	A"	1211	1211
24	A"	1076	1076
25	A"	982	982
26	A"	968	968
27	A"	711	711
28	A"	230	230
29	A"	180	180
30	A"	89	89

Unscaled Zero Point Vibrational Energy (zpe) 22155.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22155.8 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 QCISD(T)=FULL/6-31+G**

A	B	C
0.34966	0.05990	0.05213

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

Geometric Data calculated at QCISD(T)=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.321	0.297	0.000
C2	0.000	1.016	0.000
C3	1.227	0.471	0.000
C4	2.500	1.272	0.000
Cl5	-1.198	-1.494	0.000
H6	-1.900	0.570	0.883
H7	-1.900	0.570	-0.883
H8	-0.103	2.100	0.000
H9	1.326	-0.610	0.000
H10	2.293	2.344	0.000
H11	3.105	1.039	0.880
H12	3.105	1.039	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5039	2.5544	3.9432	1.7954	1.0902	1.0902	2.1756	2.7981	4.1533	4.5730	4.5730
C2	1.5039		1.3430	2.5128	2.7810	2.1423	2.1423	1.0891	2.0978	2.6498	3.2271	3.2271
C3	2.5544	1.3430		1.5036	3.1212	3.2514	3.2514	2.1037	1.0851	2.1548	2.1496	2.1496
C4	3.9432	2.5128	1.5036		4.6176	4.5423	4.5423	2.7316	2.2180	1.0913	1.0929	1.0929
Cl5	1.7954	2.7810	3.1212	4.6176		2.3517	2.3517	3.7570	2.6741	5.1878	5.0695	5.0695
H6	1.0902	2.1423	3.2514	4.5423	2.3517		1.7653	2.5200	3.5465	4.6380	5.0271	5.3270
H7	1.0902	2.1423	3.2514	4.5423	2.3517	1.7653		2.5200	3.5465	4.6380	5.3270	5.0271
H8	2.1756	1.0891	2.1037	2.7316	3.7570	2.5200	2.5200		3.0637	2.4088	3.4918	3.4918
H9	2.7981	2.0978	1.0851	2.2180	2.6741	3.5465	3.5465	3.0637		3.1078	2.5799	2.5799
H10	4.1533	2.6498	2.1548	1.0913	5.1878	4.6380	4.6380	2.4088	3.1078		1.7708	1.7708
H11	4.5730	3.2271	2.1496	1.0929	5.0695	5.0271	5.3270	3.4918	2.5799	1.7708		1.7592
H12	4.5730	3.2271	2.1496	1.0929	5.0695	5.3270	5.0271	3.4918	2.5799	1.7708	1.7592

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.512		C1	C2	H8	113.099
C2	C1	Cl5	114.606		C2	C1	H6	110.324
C2	C1	H7	110.324		C2	C3	C4	123.853
C2	C3	H9	119.150		C3	C2	H8	119.389
C3	C4	H10	111.289		C3	C4	H11	110.774
C3	C4	H12	110.774		C4	C3	H9	116.998
Cl5	C1	H6	106.596		Cl5	C1	H7	106.596
H6	C1	H7	108.111		H10	C4	H11	108.336
H10	C4	H12	108.336		H11	C4	H12	107.193

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD(T)=FULL/6-31+G**

	hartrees
Energy at 0K	-615.833407
Energy at 298.15K
HF Energy	-615.026178
Nuclear repulsion energy	200.897905

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 QCISD(T)=FULL/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at QCISD(T)=FULL/6-31+G**

A	B	C
0.48737	0.04888	0.04713

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

Geometric Data calculated at QCISD(T)=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.784	0.828	0.109
C2	0.515	0.178	0.456
C3	1.602	0.238	-0.335
C4	2.930	-0.385	-0.008
Cl5	-2.097	-0.401	-0.103
H6	-1.128	1.495	0.899
H7	-0.709	1.383	-0.824
H8	0.554	-0.358	1.401
H9	1.531	0.769	-1.282
H10	2.897	-0.891	0.959
H11	3.213	-1.115	-0.770
H12	3.718	0.371	0.025

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4940	2.4976	3.9088	1.8111	1.0890	1.0885	2.2059	2.7015	4.1505	4.5302	4.5260
C2	1.4940		1.3453	2.5222	2.7338	2.1516	2.1429	1.0867	2.0983	2.6582	3.2328	3.2373
C3	2.4976	1.3453		1.5028	3.7611	3.2481	2.6252	2.1134	1.0884	2.1502	2.1483	2.1505
C4	3.9088	2.5222	1.5028		5.0280	4.5626	4.1273	2.7624	2.2164	1.0909	1.0928	1.0928
Cl5	1.8111	2.7338	3.7611	5.0280		2.3532	2.3727	3.0483	3.9903	5.1293	5.3990	5.8677
H6	1.0890	2.1516	3.2481	4.5626	2.3532		1.7766	2.5519	3.5142	4.6789	5.3323	5.0501
H7	1.0885	2.1429	2.6252	4.1273	2.3727	1.7766		3.0949	2.3673	4.6208	4.6501	4.6199
H8	2.2059	1.0867	2.1134	2.7624	3.0483	2.5519	3.0949		3.0699	2.4435	3.5151	3.5267
H9	2.7015	2.0983	1.0884	2.2164	3.9903	3.5142	2.3673	3.0699		3.1049	2.5768	2.5788
H10	4.1505	2.6582	2.1502	1.0909	5.1293	4.6789	4.6208	2.4435	3.1049		1.7711	1.7713
H11	4.5302	3.2328	2.1483	1.0928	5.3990	5.3323	4.6501	3.5151	2.5768	1.7711		1.7599
H12	4.5260	3.2373	2.1505	1.0928	5.8677	5.0501	4.6199	3.5267	2.5788	1.7713	1.7599

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.115		C1	C2	H8	116.576
C2	C1	Cl5	111.251		C2	C1	H6	111.857
C2	C1	H7	111.178		C2	C3	C4	124.554
C2	C3	H9	118.749		C3	C2	H8	120.309
C3	C4	H10	110.997		C3	C4	H11	110.727
C3	C4	H12	110.907		C4	C3	H9	116.697
Cl5	C1	H6	105.769		Cl5	C1	H7	107.188
H6	C1	H7	109.352		H10	C4	H11	108.402
H10	C4	H12	108.420		H11	C4	H12	107.262

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability