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

Energy calculated at CCSD(T)/TZVP

	hartrees
Energy at 0K	-615.889958
Energy at 298.15K	-615.896955
HF Energy	-615.084227
Nuclear repulsion energy	204.838413

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 CCSD(T)/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'	3189	3070
2	A'	3139	3021
3	A'	3123	3005
4	A'	3088	2972
5	A'	3038	2924
6	A'	1733	1668
7	A'	1512	1456
8	A'	1493	1437
9	A'	1436	1382
10	A'	1358	1307
11	A'	1335	1285
12	A'	1313	1263
13	A'	1129	1087
14	A'	1055	1016
15	A'	921	886
16	A'	723	696
17	A'	586	564
18	A'	337	325
19	A'	176	170
20	A"	3139	3021
21	A"	3100	2984
22	A"	1482	1427
23	A"	1195	1150
24	A"	1064	1024
25	A"	957	921
26	A"	947	911
27	A"	677	652
28	A"	231	222
29	A"	188	181
30	A"	95	91

Unscaled Zero Point Vibrational Energy (zpe) 21878.3 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 21057.9 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 CCSD(T)/TZVP

A	B	C
0.34805	0.05988	0.05208

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

Geometric Data calculated at CCSD(T)/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.319	0.300	0.000
C2	0.000	1.019	0.000
C3	1.222	0.477	0.000
C4	2.493	1.280	0.000
Cl5	-1.193	-1.502	0.000
H6	-1.898	0.567	0.885
H7	-1.898	0.567	-0.885
H8	-0.107	2.105	0.000
H9	1.324	-0.605	0.000
H10	2.285	2.354	0.000
H11	3.100	1.047	0.882
H12	3.100	1.047	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5027	2.5472	3.9367	1.8068	1.0911	1.0911	2.1745	2.7934	4.1483	4.5675	4.5675
C2	1.5027		1.3370	2.5070	2.7899	2.1425	2.1425	1.0906	2.0954	2.6460	3.2227	3.2227
C3	2.5472	1.3370		1.5043	3.1222	3.2443	3.2443	2.1013	1.0863	2.1572	2.1515	2.1515
C4	3.9367	2.5070	1.5043		4.6189	4.5361	4.5361	2.7276	2.2187	1.0933	1.0950	1.0950
Cl5	1.8068	2.7899	3.1222	4.6189		2.3592	2.3592	3.7673	2.6719	5.1929	5.0701	5.0701
H6	1.0911	2.1425	3.2443	4.5361	2.3592		1.7710	2.5212	3.5407	4.6338	5.0205	5.3224
H7	1.0911	2.1425	3.2443	4.5361	2.3592	1.7710		2.5212	3.5407	4.6338	5.3224	5.0205
H8	2.1745	1.0906	2.1013	2.7276	3.7673	2.5212	2.5212		3.0640	2.4045	3.4892	3.4892
H9	2.7934	2.0954	1.0863	2.2187	2.6719	3.5407	3.5407	3.0640		3.1108	2.5811	2.5811
H10	4.1483	2.6460	2.1572	1.0933	5.1929	4.6338	4.6338	2.4045	3.1108		1.7739	1.7739
H11	4.5675	3.2227	2.1515	1.0950	5.0701	5.0205	5.3224	3.4892	2.5811	1.7739		1.7633
H12	4.5675	3.2227	2.1515	1.0950	5.0701	5.3224	5.0205	3.4892	2.5811	1.7739	1.7633

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.436		C1	C2	H8	113.003
C2	C1	Cl5	114.604		C2	C1	H6	110.377
C2	C1	H7	110.377		C2	C3	C4	123.750
C2	C3	H9	119.331		C3	C2	H8	119.561
C3	C4	H10	111.309		C3	C4	H11	110.751
C3	C4	H12	110.751		C4	C3	H9	116.920
Cl5	C1	H6	106.359		Cl5	C1	H7	106.359
H6	C1	H7	108.492		H10	C4	H11	108.317
H10	C4	H12	108.317		H11	C4	H12	107.257

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD(T)/TZVP

	hartrees
Energy at 0K	-615.892471
Energy at 298.15K	-615.899485
HF Energy	-615.086951
Nuclear repulsion energy	200.776057

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 CCSD(T)/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	3175	3056
2	A	3160	3042
3	A	3148	3030
4	A	3122	3005
5	A	3104	2988
6	A	3102	2986
7	A	3039	2925
8	A	1723	1659
9	A	1511	1454
10	A	1489	1433
11	A	1483	1427
12	A	1435	1381
13	A	1363	1312
14	A	1338	1288
15	A	1315	1266
16	A	1220	1175
17	A	1137	1094
18	A	1100	1059
19	A	1065	1025
20	A	965	928
21	A	956	920
22	A	886	853
23	A	771	742
24	A	693	667
25	A	495	476
26	A	353	340
27	A	277	267
28	A	197	190
29	A	157	152
30	A	87	84

Unscaled Zero Point Vibrational Energy (zpe) 21933.0 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 21110.5 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 CCSD(T)/TZVP

A	B	C
0.48123	0.04901	0.04720

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

Geometric Data calculated at CCSD(T)/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	0.839	0.100
C2	0.519	0.191	0.454
C3	1.597	0.231	-0.340
C4	2.924	-0.389	-0.003
Cl5	-2.096	-0.406	-0.098
H6	-1.124	1.511	0.884
H7	-0.709	1.380	-0.843
H8	0.560	-0.318	1.415
H9	1.524	0.738	-1.301
H10	2.890	-0.883	0.971
H11	3.207	-1.131	-0.757
H12	3.713	0.370	0.023

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4924	2.4909	3.9020	1.8234	1.0896	1.0892	2.2043	2.6968	4.1447	4.5272	4.5166
C2	1.4924		1.3395	2.5163	2.7384	2.1508	2.1455	1.0882	2.0954	2.6538	3.2313	3.2285
C3	2.4909	1.3395		1.5028	3.7556	3.2469	2.6252	2.1107	1.0897	2.1519	2.1495	2.1514
C4	3.9020	2.5163	1.5028		5.0213	4.5592	4.1272	2.7578	2.2173	1.0933	1.0949	1.0949
Cl5	1.8234	2.7384	3.7556	5.0213		2.3626	2.3808	3.0577	3.9828	5.1213	5.3931	5.8622
H6	1.0896	2.1508	3.2469	4.5592	2.3626		1.7818	2.5422	3.5196	4.6744	5.3322	5.0445
H7	1.0892	2.1455	2.6252	4.1272	2.3808	1.7818		3.0971	2.3680	4.6222	4.6525	4.6180
H8	2.2043	1.0882	2.1107	2.7578	3.0577	2.5422	3.0971		3.0696	2.4379	3.5191	3.5151
H9	2.6968	2.0954	1.0897	2.2173	3.9828	3.5196	2.3680	3.0696		3.1080	2.5734	2.5848
H10	4.1447	2.6538	2.1519	1.0933	5.1213	4.6744	4.6222	2.4379	3.1080		1.7744	1.7748
H11	4.5272	3.2313	2.1495	1.0949	5.3931	5.3322	4.6525	3.5191	2.5734	1.7744		1.7651
H12	4.5166	3.2285	2.1514	1.0949	5.8622	5.0445	4.6180	3.5151	2.5848	1.7748	1.7651

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.095		C1	C2	H8	116.467
C2	C1	Cl5	110.958		C2	C1	H6	111.871
C2	C1	H7	111.461		C2	C3	C4	124.471
C2	C3	H9	118.856		C3	C2	H8	120.433
C3	C4	H10	110.984		C3	C4	H11	110.697
C3	C4	H12	110.846		C4	C3	H9	116.673
Cl5	C1	H6	105.616		Cl5	C1	H7	106.931
H6	C1	H7	109.729		H10	C4	H11	108.369
H10	C4	H12	108.397		H11	C4	H12	107.427

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability