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

Energy calculated at CCSD(T)/cc-pVDZ

	hartrees
Energy at 0K	-615.816389
Energy at 298.15K	-615.823403
HF Energy	-615.041290
Nuclear repulsion energy	203.762294

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)/cc-pVDZ

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'	3186	3118
2	A'	3137	3070
3	A'	3130	3064
4	A'	3072	3007
5	A'	3036	2972
6	A'	1739	1702
7	A'	1481	1450
8	A'	1467	1436
9	A'	1408	1379
10	A'	1322	1294
11	A'	1311	1283
12	A'	1291	1263
13	A'	1125	1101
14	A'	1053	1031
15	A'	914	895
16	A'	723	708
17	A'	581	568
18	A'	332	325
19	A'	175	171
20	A"	3125	3059
21	A"	3108	3042
22	A"	1470	1439
23	A"	1192	1167
24	A"	1053	1031
25	A"	976	955
26	A"	942	922
27	A"	708	693
28	A"	232	227
29	A"	193	189
30	A"	105	103

Unscaled Zero Point Vibrational Energy (zpe) 21793.0 cm^-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 21330.9 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)/cc-pVDZ

A	B	C
0.34398	0.05939	0.05164

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

Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.329	0.302	0.000
C2	0.000	1.024	0.000
C3	1.232	0.470	0.000
C4	2.514	1.271	0.000
Cl5	-1.204	-1.498	0.000
H6	-1.919	0.576	0.893
H7	-1.919	0.576	-0.893
H8	-0.101	2.122	0.000
H9	1.324	-0.625	0.000
H10	2.312	2.358	0.000
H11	3.128	1.031	0.890
H12	3.128	1.031	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5119	2.5665	3.9632	1.8042	1.1052	1.1052	2.1960	2.8101	4.1813	4.6029	4.6029
C2	1.5119		1.3510	2.5265	2.7942	2.1635	2.1635	1.1034	2.1148	2.6697	3.2525	3.2525
C3	2.5665	1.3510		1.5114	3.1319	3.2772	3.2772	2.1230	1.0993	2.1747	2.1682	2.1682
C4	3.9632	2.5265	1.5114		4.6358	4.5755	4.5755	2.7503	2.2385	1.1057	1.1077	1.1077
Cl5	1.8042	2.7942	3.1319	4.6358		2.3683	2.3683	3.7848	2.6745	5.2183	5.0945	5.0945
H6	1.1052	2.1635	3.2772	4.5755	2.3683		1.7866	2.5489	3.5718	4.6774	5.0676	5.3723
H7	1.1052	2.1635	3.2772	4.5755	2.3683	1.7866		2.5489	3.5718	4.6774	5.3723	5.0676
H8	2.1960	1.1034	2.1230	2.7503	3.7848	2.5489	2.5489		3.0952	2.4246	3.5228	3.5228
H9	2.8101	2.1148	1.0993	2.2385	2.6745	3.5718	3.5718	3.0952		3.1425	2.6057	2.6057
H10	4.1813	2.6697	2.1747	1.1057	5.2183	4.6774	4.6774	2.4246	3.1425		1.7941	1.7941
H11	4.6029	3.2525	2.1682	1.1077	5.0945	5.0676	5.3723	3.5228	2.6057	1.7941		1.7807
H12	4.6029	3.2525	2.1682	1.1077	5.0945	5.3723	5.0676	3.5228	2.6057	1.7941	1.7807

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.302		C1	C2	H8	113.280
C2	C1	Cl5	114.550		C2	C1	H6	110.558
C2	C1	H7	110.558		C2	C3	C4	123.836
C2	C3	H9	118.974		C3	C2	H8	119.417
C3	C4	H10	111.456		C3	C4	H11	110.817
C3	C4	H12	110.817		C4	C3	H9	117.191
Cl5	C1	H6	106.498		Cl5	C1	H7	106.498
H6	C1	H7	107.860		H10	C4	H11	108.302
H10	C4	H12	108.302		H11	C4	H12	106.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD(T)/cc-pVDZ

	hartrees
Energy at 0K	-615.818128
Energy at 298.15K	-615.825115
HF Energy	-615.043723
Nuclear repulsion energy	199.514154

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)/cc-pVDZ

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	3167	3100
2	A	3151	3084
3	A	3146	3080
4	A	3131	3065
5	A	3110	3044
6	A	3088	3023
7	A	3038	2974
8	A	1729	1692
9	A	1481	1449
10	A	1471	1440
11	A	1469	1438
12	A	1407	1377
13	A	1329	1301
14	A	1312	1284
15	A	1270	1243
16	A	1198	1172
17	A	1116	1092
18	A	1105	1081
19	A	1052	1030
20	A	980	959
21	A	944	924
22	A	883	864
23	A	783	767
24	A	703	688
25	A	484	474
26	A	355	347
27	A	271	266
28	A	199	195
29	A	156	153
30	A	85	83

Unscaled Zero Point Vibrational Energy (zpe) 21805.9 cm^-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 21343.6 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 CCSD(T)/cc-pVDZ

A	B	C
0.48362	0.04823	0.04650

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

Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.788	0.828	0.128
C2	0.516	0.156	0.456
C3	1.617	0.256	-0.326
C4	2.948	-0.387	-0.016
Cl5	-2.112	-0.398	-0.112
H6	-1.132	1.482	0.948
H7	-0.718	1.415	-0.803
H8	0.548	-0.434	1.385
H9	1.552	0.842	-1.257
H10	2.906	-0.954	0.932
H11	3.246	-1.081	-0.825
H12	3.746	0.377	0.069

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5032	2.5131	3.9312	1.8200	1.1038	1.1031	2.2260	2.7193	4.1797	4.5639	4.5565
C2	1.5032		1.3534	2.5360	2.7454	2.1721	2.1665	1.1011	2.1163	2.6781	3.2598	3.2600
C3	2.5131	1.3534		1.5105	3.7913	3.2684	2.6503	2.1319	1.1029	2.1700	2.1663	2.1687
C4	3.9312	2.5360	1.5105		5.0608	4.5904	4.1604	2.7797	2.2366	1.1054	1.1075	1.1075
Cl5	1.8200	2.7454	3.7913	5.0608		2.3704	2.3887	3.0524	4.0337	5.1559	5.4483	5.9113
H6	1.1038	2.1721	3.2684	4.5904	2.3704		1.7998	2.5856	3.5321	4.7168	5.3747	5.0783
H7	1.1031	2.1665	2.6503	4.1604	2.3887	1.7998		3.1318	2.3850	4.6650	4.6851	4.6653
H8	2.2260	1.1011	2.1319	2.7797	3.0524	2.5856	3.1318		3.1015	2.4576	3.5480	3.5521
H9	2.7193	2.1163	1.1029	2.2366	4.0337	3.5321	2.3850	3.1015		3.1394	2.5996	2.6055
H10	4.1797	2.6781	2.1700	1.1054	5.1559	4.7168	4.6650	2.4576	3.1394		1.7945	1.7947
H11	4.5639	3.2598	2.1663	1.1075	5.4483	5.3747	4.6851	3.5480	2.5996	1.7945		1.7819
H12	4.5565	3.2600	2.1687	1.1075	5.9113	5.0783	4.6653	3.5521	2.6055	1.7947	1.7819

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.141		C1	C2	H8	116.620
C2	C1	Cl5	111.050		C2	C1	H6	111.946
C2	C1	H7	111.537		C2	C3	C4	124.532
C2	C3	H9	118.631		C3	C2	H8	120.238
C3	C4	H10	111.163		C3	C4	H11	110.735
C3	C4	H12	110.923		C4	C3	H9	116.837
Cl5	C1	H6	105.709		Cl5	C1	H7	107.037
H6	C1	H7	109.283		H10	C4	H11	108.380
H10	C4	H12	108.388		H11	C4	H12	107.114

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability