CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-615.043816
Energy at 298.15K	-615.051165
HF Energy	-615.043816
Nuclear repulsion energy	205.269496

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3343	3036	6.93
2	A'	3290	2987	22.88
3	A'	3261	2961	21.35
4	A'	3239	2941	24.35
5	A'	3173	2881	40.50
6	A'	1910	1734	1.71
7	A'	1588	1442	11.35
8	A'	1583	1438	1.20
9	A'	1525	1385	3.11
10	A'	1438	1306	23.70
11	A'	1427	1296	24.40
12	A'	1403	1274	3.51
13	A'	1198	1088	0.29
14	A'	1113	1011	13.68
15	A'	974	885	9.05
16	A'	754	685	29.16
17	A'	622	565	9.12
18	A'	356	324	1.73
19	A'	184	167	0.84
20	A"	3295	2992	9.32
21	A"	3233	2936	29.87
22	A"	1577	1432	6.36
23	A"	1294	1175	3.10
24	A"	1168	1061	2.63
25	A"	1089	989	35.15
26	A"	1034	939	0.06
27	A"	805	731	0.48
28	A"	258	235	4.84
29	A"	220	200	1.48
30	A"	118	107	1.70

Unscaled Zero Point Vibrational Energy (zpe) 23237.0 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 21099.2 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 HF/cc-pVDZ

A	B	C
0.35591	0.05955	0.05200

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.312	0.280	0.000
C2	0.000	1.009	0.000
C3	1.219	0.499	0.000
C4	2.481	1.313	0.000
Cl5	-1.188	-1.514	0.000
H6	-1.896	0.538	0.881
H7	-1.896	0.538	-0.881
H8	-0.128	2.089	0.000
H9	1.341	-0.577	0.000
H10	2.273	2.384	0.000
H11	3.088	1.081	0.879
H12	3.088	1.081	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5015	2.5406	3.9315	1.7979	1.0880	1.0880	2.1626	2.7880	4.1570	4.5585	4.5585
C2	1.5015		1.3209	2.4994	2.7886	2.1429	2.1429	1.0878	2.0770	2.6561	3.2116	3.2116
C3	2.5406	1.3209		1.5017	3.1375	3.2368	3.2368	2.0837	1.0836	2.1591	2.1461	2.1461
C4	3.9315	2.4994	1.5017		4.6314	4.5311	4.5311	2.7221	2.2075	1.0908	1.0933	1.0933
Cl5	1.7979	2.7886	3.1375	4.6314		2.3429	2.3429	3.7557	2.6963	5.2122	5.0783	5.0783
H6	1.0880	2.1429	3.2368	4.5311	2.3429		1.7626	2.5112	3.5348	4.6431	5.0133	5.3133
H7	1.0880	2.1429	3.2368	4.5311	2.3429	1.7626		2.5112	3.5348	4.6431	5.3133	5.0133
H8	2.1626	1.0878	2.0837	2.7221	3.7557	2.5112	2.5112		3.0444	2.4190	3.4834	3.4834
H9	2.7880	2.0770	1.0836	2.2075	2.6963	3.5348	3.5348	3.0444		3.1043	2.5644	2.5644
H10	4.1570	2.6561	2.1591	1.0908	5.2122	4.6431	4.6431	2.4190	3.1043		1.7705	1.7705
H11	4.5585	3.2116	2.1461	1.0933	5.0783	5.0133	5.3133	3.4834	2.5644	1.7705		1.7579
H12	4.5585	3.2116	2.1461	1.0933	5.0783	5.3133	5.0133	3.4834	2.5644	1.7705	1.7579

picture of 2-Butene, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.238	C1	C2	H8	112.293
C2	C1	Cl5	115.089	C2	C1	H6	110.679
C2	C1	H7	110.679	C2	C3	C4	124.499
C2	C3	H9	119.163	C3	C2	H8	119.469
C3	C4	H10	111.807	C3	C4	H11	110.607
C3	C4	H12	110.607	C4	C3	H9	116.338
Cl5	C1	H6	105.917	Cl5	C1	H7	105.917
H6	C1	H7	108.196	H10	C4	H11	108.315
H10	C4	H12	108.315	H11	C4	H12	107.026

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.036
2	C	-0.120
3	C	-0.110
4	C	0.020
5	Cl	-0.188
6	H	0.089
7	H	0.089
8	H	0.024
9	H	0.041
10	H	0.029
11	H	0.045
12	H	0.045

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.355	2.126	0.000	2.155
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.834	-2.923	0.000
y	-2.923	-39.223	0.000
z	0.000	0.000	-39.703

Traceless
	x	y	z
x	3.629	-2.923	0.000
y	-2.923	-1.455	0.000
z	0.000	0.000	-2.174

Polar
3z²-r²	-4.348
x²-y²	3.389
xy	-2.923
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.746	0.215	0.000
y	0.215	8.401	0.000
z	0.000	0.000	4.950

<r²> (average value of r²) Å²

<r²>	211.063
(<r²>)^1/2	14.528

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-615.046224
Energy at 298.15K	-615.053542
HF Energy	-615.046224
Nuclear repulsion energy	201.233315

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3332	3026	17.88
2	A	3316	3011	3.26
3	A	3298	2995	25.97
4	A	3266	2965	12.70
5	A	3257	2957	22.10
6	A	3235	2937	27.84
7	A	3175	2882	38.42
8	A	1898	1723	11.96
9	A	1592	1445	10.43
10	A	1584	1439	5.29
11	A	1577	1432	7.19
12	A	1524	1384	3.16
13	A	1443	1311	11.83
14	A	1429	1297	1.59
15	A	1378	1251	55.11
16	A	1290	1171	1.29
17	A	1200	1089	0.95
18	A	1165	1058	2.48
19	A	1159	1052	2.12
20	A	1093	992	36.54
21	A	1020	926	6.86
22	A	961	873	2.53
23	A	870	790	13.39
24	A	738	670	81.45
25	A	524	476	1.83
26	A	381	346	4.34
27	A	296	269	2.48
28	A	225	205	0.89
29	A	170	155	2.33
30	A	95	86	0.41

Unscaled Zero Point Vibrational Energy (zpe) 23244.8 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 21106.3 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 HF/cc-pVDZ

A	B	C
0.49980	0.04877	0.04703

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	0.819	0.129
C2	0.523	0.147	0.443
C3	1.603	0.252	-0.314
C4	2.930	-0.382	-0.018
Cl5	-2.105	-0.390	-0.110
H6	-1.112	1.453	0.944
H7	-0.721	1.401	-0.786
H8	0.547	-0.441	1.355
H9	1.547	0.837	-1.228
H10	2.903	-0.954	0.910
H11	3.224	-1.054	-0.829
H12	3.711	0.378	0.069

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4935	2.4830	3.8965	1.8145	1.0867	1.0855	2.1986	2.6885	4.1556	4.5170	4.5072
C2	1.4935		1.3232	2.5077	2.7391	2.1512	2.1517	1.0851	2.0784	2.6636	3.2180	3.2188
C3	2.4830	1.3232		1.5006	3.7689	3.2239	2.6351	2.0928	1.0872	2.1547	2.1443	2.1468
C4	3.8965	2.5077	1.5006		5.0364	4.5421	4.1355	2.7509	2.2060	1.0904	1.0931	1.0932
Cl5	1.8145	2.7391	3.7689	5.0364		2.3448	2.3625	3.0307	4.0120	5.1418	5.4179	5.8700
H6	1.0867	2.1512	3.2239	4.5421	2.3448		1.7737	2.5510	3.4880	4.6811	5.3125	5.0184
H7	1.0855	2.1517	2.6351	4.1355	2.3625	1.7737		3.0956	2.3787	4.6428	4.6467	4.6288
H8	2.1986	1.0851	2.0928	2.7509	3.0307	2.5510	3.0956		3.0507	2.4516	3.5082	3.5123
H9	2.6885	2.0784	1.0872	2.2060	4.0120	3.4880	2.3787	3.0507		3.1018	2.5592	2.5652
H10	4.1556	2.6636	2.1547	1.0904	5.1418	4.6811	4.6428	2.4516	3.1018		1.7706	1.7709
H11	4.5170	3.2180	2.1443	1.0931	5.4179	5.3125	4.6467	3.5082	2.5592	1.7706		1.7589
H12	4.5072	3.2188	2.1468	1.0932	5.8700	5.0184	4.6288	3.5123	2.5652	1.7709	1.7589

picture of 2-Butene, 1-chloro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.536	C1	C2	H8	116.100
C2	C1	Cl5	111.422	C2	C1	H6	111.998
C2	C1	H7	112.122	C2	C3	C4	125.141
C2	C3	H9	118.816	C3	C2	H8	120.360
C3	C4	H10	111.547	C3	C4	H11	110.539
C3	C4	H12	110.736	C4	C3	H9	116.044
Cl5	C1	H6	105.056	Cl5	C1	H7	106.379
H6	C1	H7	109.482	H10	C4	H11	108.367
H10	C4	H12	108.381	H11	C4	H12	107.124

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.006
2	C	-0.061
3	C	-0.117
4	C	0.016
5	Cl	-0.194
6	H	0.090
7	H	0.078
8	H	0.030
9	H	0.023
10	H	0.035
11	H	0.049
12	H	0.046

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.335	1.347	0.184	2.702
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.636	-2.030	-1.210
y	-2.030	-37.998	-0.977
z	-1.210	-0.977	-37.493

Traceless
	x	y	z
x	-2.890	-2.030	-1.210
y	-2.030	1.066	-0.977
z	-1.210	-0.977	1.824

Polar
3z²-r²	3.648
x²-y²	-2.638
xy	-2.030
xz	-1.210
yz	-0.977

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.219	0.444	-0.932
y	0.444	6.232	-0.361
z	-0.932	-0.361	6.352

<r²> (average value of r²) Å²

<r²>	232.318
(<r²>)^1/2	15.242

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

using model chemistry: HF/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: HF/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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