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

Energy calculated at MP4/aug-cc-pVDZ

	hartrees
Energy at 0K	-615.860685
Energy at 298.15K	-615.867710
HF Energy	-615.049673
Nuclear repulsion energy	203.652882

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 MP4/6-31G*

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'	3189	3116
2	A'	3140	3068
3	A'	3136	3063
4	A'	3084	3013
5	A'	3048	2978
6	A'	1753	1712
7	A'	1540	1505
8	A'	1523	1488
9	A'	1460	1426
10	A'	1375	1343
11	A'	1348	1317
12	A'	1330	1300
13	A'	1146	1119
14	A'	1075	1050
15	A'	936	915
16	A'	737	720
17	A'	590	577
18	A'	338	330
19	A'	179	174
20	A"	3134	3062
21	A"	3116	3044
22	A"	1526	1490
23	A"	1228	1199
24	A"	1087	1062
25	A"	990	967
26	A"	975	952
27	A"	718	701
28	A"	235	230
29	A"	189	184
30	A"	100	98

Unscaled Zero Point Vibrational Energy (zpe) 22111.6 cm^-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 21600.9 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/aug-cc-pVDZ

A	B	C
0.33988	0.05961	0.05172

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

Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.332	0.316	0.000
C2	0.000	1.030	0.000
C3	1.229	0.465	0.000
C4	2.519	1.255	0.000
Cl5	-1.203	-1.495	0.000
H6	-1.920	0.579	0.896
H7	-1.920	0.579	-0.896
H8	-0.091	2.128	0.000
H9	1.309	-0.631	0.000
H10	2.323	2.342	0.000
H11	3.129	1.010	0.890
H12	3.129	1.010	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5112	2.5655	3.9637	1.8150	1.1033	1.1033	2.1967	2.8049	4.1790	4.6011	4.6011
C2	1.5112		1.3531	2.5291	2.7968	2.1659	2.1659	1.1022	2.1143	2.6681	3.2529	3.2529
C3	2.5655	1.3531		1.5124	3.1239	3.2759	3.2759	2.1239	1.0983	2.1726	2.1672	2.1672
C4	3.9637	2.5291	1.5124		4.6278	4.5784	4.5784	2.7524	2.2405	1.1048	1.1062	1.1062
Cl5	1.8150	2.7968	3.1239	4.6278		2.3693	2.3693	3.7900	2.6566	5.2113	5.0827	5.0827
H6	1.1033	2.1659	3.2759	4.5784	2.3693		1.7919	2.5591	3.5617	4.6812	5.0667	5.3723
H7	1.1033	2.1659	3.2759	4.5784	2.3693	1.7919		2.5591	3.5617	4.6812	5.3723	5.0667
H8	2.1967	1.1022	2.1239	2.7524	3.7900	2.5591	2.5591		3.0937	2.4235	3.5226	3.5226
H9	2.8049	2.1143	1.0983	2.2405	2.6566	3.5617	3.5617	3.0937		3.1410	2.6071	2.6071
H10	4.1790	2.6681	2.1726	1.1048	5.2113	4.6812	4.6812	2.4235	3.1410		1.7930	1.7930
H11	4.6011	3.2529	2.1672	1.1062	5.0827	5.0667	5.3723	3.5226	2.6071	1.7930		1.7801
H12	4.6011	3.2529	2.1672	1.1062	5.0827	5.3723	5.0667	3.5226	2.6071	1.7930	1.7801

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.108		C1	C2	H8	113.471
C2	C1	Cl5	114.149		C2	C1	H6	110.914
C2	C1	H7	110.914		C2	C3	C4	123.823
C2	C3	H9	118.825		C3	C2	H8	119.421
C3	C4	H10	111.272		C3	C4	H11	110.759
C3	C4	H12	110.759		C4	C3	H9	117.351
Cl5	C1	H6	105.974		Cl5	C1	H7	105.974
H6	C1	H7	108.598		H10	C4	H11	108.383
H10	C4	H12	108.383		H11	C4	H12	107.145

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP4/aug-cc-pVDZ

	hartrees
Energy at 0K	-615.862526
Energy at 298.15K	-615.869522
HF Energy	-615.052497
Nuclear repulsion energy	199.280311

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 MP4/6-31G*

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	3172	3099
2	A	3158	3085
3	A	3150	3077
4	A	3136	3063
5	A	3118	3046
6	A	3099	3028
7	A	3050	2980
8	A	1741	1701
9	A	1538	1503
10	A	1525	1489
11	A	1524	1489
12	A	1459	1425
13	A	1377	1345
14	A	1350	1319
15	A	1325	1294
16	A	1232	1204
17	A	1151	1124
18	A	1119	1093
19	A	1087	1062
20	A	993	970
21	A	974	952
22	A	903	882
23	A	797	779
24	A	715	698
25	A	495	484
26	A	358	350
27	A	278	272
28	A	197	193
29	A	157	154
30	A	84	82

Unscaled Zero Point Vibrational Energy (zpe) 22131.2 cm^-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 21620.0 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/aug-cc-pVDZ

A	B	C
0.47725	0.04826	0.04649

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

Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.782	0.840	0.120
C2	0.517	0.168	0.459
C3	1.615	0.249	-0.331
C4	2.947	-0.391	-0.012
Cl5	-2.112	-0.403	-0.108
H6	-1.140	1.497	0.928
H7	-0.717	1.404	-0.824
H8	0.550	-0.399	1.400
H9	1.544	0.815	-1.273
H10	2.904	-0.935	0.947
H11	3.238	-1.103	-0.807
H12	3.745	0.372	0.053

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5010	2.5098	3.9290	1.8343	1.1018	1.1016	2.2252	2.7117	4.1744	4.5603	4.5518
C2	1.5010		1.3556	2.5379	2.7490	2.1748	2.1671	1.0996	2.1156	2.6753	3.2598	3.2602
C3	2.5098	1.3556		1.5113	3.7903	3.2765	2.6490	2.1333	1.1014	2.1677	2.1654	2.1677
C4	3.9290	2.5379	1.5113		5.0596	4.5991	4.1600	2.7816	2.2384	1.1043	1.1061	1.1061
Cl5	1.8343	2.7490	3.7903	5.0596		2.3722	2.3923	3.0600	4.0263	5.1535	5.4408	5.9102
H6	1.1018	2.1748	3.2765	4.5991	2.3722		1.8056	2.5839	3.5383	4.7195	5.3797	5.0889
H7	1.1016	2.1671	2.6490	4.1600	2.3923	1.8056		3.1318	2.3798	4.6612	4.6830	4.6634
H8	2.2252	1.0996	2.1333	2.7816	3.0600	2.5839	3.1318		3.1000	2.4561	3.5482	3.5517
H9	2.7117	2.1156	1.1014	2.2384	4.0263	3.5383	2.3798	3.1000		3.1375	2.6012	2.6073
H10	4.1744	2.6753	2.1677	1.1043	5.1535	4.7195	4.6612	2.4561	3.1375		1.7935	1.7934
H11	4.5603	3.2598	2.1654	1.1061	5.4408	5.3797	4.6830	3.5482	2.6012	1.7935		1.7812
H12	4.5518	3.2602	2.1677	1.1061	5.9102	5.0889	4.6634	3.5517	2.6073	1.7934	1.7812

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	122.871		C1	C2	H8	116.825
C2	C1	Cl5	110.625		C2	C1	H6	112.447
C2	C1	H7	111.836		C2	C3	C4	124.467
C2	C3	H9	118.497		C3	C2	H8	120.301
C3	C4	H10	110.983		C3	C4	H11	110.693
C3	C4	H12	110.873		C4	C3	H9	117.036
Cl5	C1	H6	105.037		Cl5	C1	H7	106.456
H6	C1	H7	110.059		H10	C4	H11	108.467
H10	C4	H12	108.452		H11	C4	H12	107.250

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability