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

Energy calculated at CCSD(T)=FULL/TZVP

	hartrees
Energy at 0K	-615.988412
Energy at 298.15K	-615.995423
HF Energy	-615.084359
Nuclear repulsion energy	204.986915

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)=FULL/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	3048
2	A'	3138	3000
3	A'	3122	2985
4	A'	3087	2951
5	A'	3037	2903
6	A'	1735	1658
7	A'	1513	1446
8	A'	1494	1428
9	A'	1437	1374
10	A'	1360	1300
11	A'	1336	1277
12	A'	1314	1256
13	A'	1130	1080
14	A'	1057	1010
15	A'	922	881
16	A'	725	693
17	A'	587	561
18	A'	338	323
19	A'	177	169
20	A"	3139	3001
21	A"	3100	2963
22	A"	1483	1418
23	A"	1198	1145
24	A"	1065	1018
25	A"	959	917
26	A"	949	907
27	A"	681	651
28	A"	232	222
29	A"	188	180
30	A"	97	93

Unscaled Zero Point Vibrational Energy (zpe) 21893.8 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 20930.5 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)=FULL/TZVP

A	B	C
0.34843	0.05998	0.05216

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

Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.318	0.300	0.000
C2	0.000	1.019	0.000
C3	1.221	0.476	0.000
C4	2.492	1.278	0.000
Cl5	-1.193	-1.501	0.000
H6	-1.897	0.568	0.885
H7	-1.897	0.568	-0.885
H8	-0.106	2.104	0.000
H9	1.322	-0.605	0.000
H10	2.286	2.351	0.000
H11	3.098	1.045	0.881
H12	3.098	1.045	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5016	2.5452	3.9343	1.8053	1.0904	1.0904	2.1731	2.7909	4.1469	4.5647	4.5647
C2	1.5016		1.3361	2.5059	2.7876	2.1410	2.1410	1.0899	2.0938	2.6457	3.2211	3.2211
C3	2.5452	1.3361		1.5035	3.1194	3.2418	3.2418	2.1000	1.0857	2.1563	2.1505	2.1505
C4	3.9343	2.5059	1.5035		4.6152	4.5334	4.5334	2.7266	2.2173	1.0926	1.0943	1.0943
Cl5	1.8053	2.7876	3.1194	4.6152		2.3575	2.3575	3.7646	2.6690	5.1898	5.0661	5.0661
H6	1.0904	2.1410	3.2418	4.5334	2.3575		1.7697	2.5195	3.5378	4.6321	5.0176	5.3192
H7	1.0904	2.1410	3.2418	4.5334	2.3575	1.7697		2.5195	3.5378	4.6321	5.3192	5.0176
H8	2.1731	1.0899	2.1000	2.7266	3.7646	2.5195	2.5195		3.0620	2.4048	3.4879	3.4879
H9	2.7909	2.0938	1.0857	2.2173	2.6690	3.5378	3.5378	3.0620		3.1092	2.5795	2.5795
H10	4.1469	2.6457	2.1563	1.0926	5.1898	4.6321	4.6321	2.4048	3.1092		1.7725	1.7725
H11	4.5647	3.2211	2.1505	1.0943	5.0661	5.0176	5.3192	3.4879	2.5795	1.7725		1.7619
H12	4.5647	3.2211	2.1505	1.0943	5.0661	5.3192	5.0176	3.4879	2.5795	1.7725	1.7619

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.417		C1	C2	H8	113.014
C2	C1	Cl5	114.604		C2	C1	H6	110.370
C2	C1	H7	110.370		C2	C3	C4	123.783
C2	C3	H9	119.316		C3	C2	H8	119.569
C3	C4	H10	111.342		C3	C4	H11	110.766
C3	C4	H12	110.766		C4	C3	H9	116.901
Cl5	C1	H6	106.372		Cl5	C1	H7	106.372
H6	C1	H7	108.479		H10	C4	H11	108.295
H10	C4	H12	108.295		H11	C4	H12	107.236

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD(T)=FULL/TZVP

	hartrees
Energy at 0K	-615.990836
Energy at 298.15K
HF Energy	-615.087095
Nuclear repulsion energy	200.944911

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)=FULL/TZVP

Rotational Constants (cm^-1) from geometry optimized at CCSD(T)=FULL/TZVP

A	B	C
0.48098	0.04911	0.04729

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

Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.779	0.839	0.099
C2	0.518	0.193	0.454
C3	1.596	0.232	-0.338
C4	2.921	-0.390	-0.003
Cl5	-2.093	-0.406	-0.098
H6	-1.125	1.512	0.882
H7	-0.708	1.378	-0.844
H8	0.557	-0.317	1.414
H9	1.524	0.741	-1.298
H10	2.888	-0.883	0.971
H11	3.201	-1.133	-0.756
H12	3.712	0.366	0.019

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4913	2.4894	3.8997	1.8214	1.0889	1.0886	2.2019	2.6952	4.1435	4.5230	4.5160
C2	1.4913		1.3385	2.5149	2.7357	2.1492	2.1433	1.0874	2.0940	2.6537	3.2287	3.2281
C3	2.4894	1.3385		1.5018	3.7518	3.2447	2.6228	2.1096	1.0893	2.1509	2.1482	2.1503
C4	3.8997	2.5149	1.5018		5.0155	4.5572	4.1239	2.7573	2.2156	1.0922	1.0942	1.0942
Cl5	1.8214	2.7357	3.7518	5.0155		2.3613	2.3789	3.0521	3.9807	5.1170	5.3848	5.8577
H6	1.0889	2.1492	3.2447	4.5572	2.3613		1.7806	2.5408	3.5162	4.6738	5.3283	5.0449
H7	1.0886	2.1433	2.6228	4.1239	2.3789	1.7806		3.0940	2.3655	4.6196	4.6473	4.6163
H8	2.2019	1.0874	2.1096	2.7573	3.0521	2.5408	3.0940		3.0678	2.4394	3.5166	3.5165
H9	2.6952	2.0940	1.0893	2.2156	3.9807	3.5162	2.3655	3.0678		3.1061	2.5728	2.5815
H10	4.1435	2.6537	2.1509	1.0922	5.1170	4.6738	4.6196	2.4394	3.1061		1.7728	1.7730
H11	4.5230	3.2287	2.1482	1.0942	5.3848	5.3283	4.6473	3.5166	2.5728	1.7728		1.7630
H12	4.5160	3.2281	2.1503	1.0942	5.8577	5.0449	4.6163	3.5165	2.5815	1.7730	1.7630

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.126		C1	C2	H8	116.397
C2	C1	Cl5	110.949		C2	C1	H6	111.865
C2	C1	H7	111.400		C2	C3	C4	124.513
C2	C3	H9	118.845		C3	C2	H8	120.475
C3	C4	H10	111.049		C3	C4	H11	110.710
C3	C4	H12	110.876		C4	C3	H9	116.642
Cl5	C1	H6	105.688		Cl5	C1	H7	106.956
H6	C1	H7	109.717		H10	C4	H11	108.358
H10	C4	H12	108.378		H11	C4	H12	107.344

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability