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/CEP-31G

	hartrees
Energy at 0K	-40.604882
Energy at 298.15K	-40.612142
HF Energy	-40.604882
Nuclear repulsion energy	88.260628

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3389	3055	12.97
2	A'	3331	3002	45.81
3	A'	3298	2973	32.12
4	A'	3295	2970	48.60
5	A'	3205	2889	61.55
6	A'	1887	1701	4.10
7	A'	1633	1472	16.33
8	A'	1620	1461	2.45
9	A'	1571	1416	4.88
10	A'	1471	1326	6.93
11	A'	1457	1313	38.76
12	A'	1424	1284	11.30
13	A'	1224	1103	1.32
14	A'	1137	1025	10.53
15	A'	993	895	8.30
16	A'	718	647	33.26
17	A'	597	539	20.35
18	A'	353	318	2.49
19	A'	183	165	1.85
20	A"	3373	3040	21.90
21	A"	3273	2950	62.91
22	A"	1622	1462	11.95
23	A"	1291	1163	6.71
24	A"	1209	1090	6.06
25	A"	1118	1008	63.45
26	A"	1055	951	0.44
27	A"	844	760	1.02
28	A"	256	231	9.23
29	A"	208	188	1.24
30	A"	92	83	2.75

Unscaled Zero Point Vibrational Energy (zpe) 23562.5 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 21239.3 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/CEP-31G

A	B	C
0.33584	0.05812	0.05048

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.335	0.322	0.000
C2	0.000	1.042	0.000
C3	1.234	0.498	0.000
C4	2.514	1.315	0.000
Cl5	-1.202	-1.546	0.000
H6	-1.914	0.555	0.885
H7	-1.914	0.555	-0.885
H8	-0.110	2.120	0.000
H9	1.343	-0.575	0.000
H10	2.310	2.384	0.000
H11	3.118	1.083	0.879
H12	3.118	1.083	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5165	2.5745	3.9750	1.8726	1.0833	1.0833	2.1753	2.8242	4.1873	4.6018	4.6018
C2	1.5165		1.3485	2.5291	2.8536	2.1642	2.1642	1.0832	2.1023	2.6713	3.2397	3.2397
C3	2.5745	1.3485		1.5189	3.1799	3.2703	3.2703	2.1061	1.0787	2.1713	2.1595	2.1595
C4	3.9750	2.5291	1.5189		4.6900	4.5793	4.5793	2.7449	2.2234	1.0884	1.0912	1.0912
Cl5	1.8726	2.8536	3.1799	4.6900		2.3884	2.3884	3.8249	2.7242	5.2704	5.1325	5.1325
H6	1.0833	2.1642	3.2703	4.5793	2.3884		1.7705	2.5468	3.5594	4.6869	5.0594	5.3581
H7	1.0833	2.1642	3.2703	4.5793	2.3884	1.7705		2.5468	3.5594	4.6869	5.3581	5.0594
H8	2.1753	1.0832	2.1061	2.7449	3.8249	2.5468	2.5468		3.0617	2.4340	3.5026	3.5026
H9	2.8242	2.1023	1.0787	2.2234	2.7242	3.5594	3.5594	3.0617		3.1129	2.5824	2.5824
H10	4.1873	2.6713	2.1713	1.0884	5.2704	4.6869	4.6869	2.4340	3.1129		1.7664	1.7664
H11	4.6018	3.2397	2.1595	1.0912	5.1325	5.0594	5.3581	3.5026	2.5824	1.7664		1.7575
H12	4.6018	3.2397	2.1595	1.0912	5.1325	5.3581	5.0594	3.5026	2.5824	1.7664	1.7575

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	127.856	C1	C2	H8	112.527
C2	C1	Cl5	114.290	C2	C1	H6	111.616
C2	C1	H7	111.616	C2	C3	C4	123.668
C2	C3	H9	119.616	C3	C2	H8	119.617
C3	C4	H10	111.704	C3	C4	H11	110.589
C3	C4	H12	110.589	C4	C3	H9	116.716
Cl5	C1	H6	104.623	Cl5	C1	H7	104.623
H6	C1	H7	109.612	H10	C4	H11	108.268
H10	C4	H12	108.268	H11	C4	H12	107.274

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.351
2	C	-0.214
3	C	-0.097
4	C	-0.427
5	Cl	-0.141
6	H	0.167
7	H	0.167
8	H	0.252
9	H	0.278
10	H	0.134
11	H	0.116
12	H	0.116

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

	x	y	z	Total
	0.519	2.881	0.000	2.927
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.829	-3.845	0.000
y	-3.845	-40.030	0.000
z	0.000	0.000	-39.438

Traceless
	x	y	z
x	4.905	-3.845	0.000
y	-3.845	-2.896	0.000
z	0.000	0.000	-2.008

Polar
3z²-r²	-4.017
x²-y²	5.201
xy	-3.845
xz	0.000
yz	0.000

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

	x	y	z
x	9.079	0.024	0.000
y	0.024	8.398	0.000
z	0.000	0.000	4.332

<r²> (average value of r²) Å²

<r²>	152.315
(<r²>)^1/2	12.342

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-40.609066
Energy at 298.15K	-40.616325
HF Energy	-40.609066
Nuclear repulsion energy	87.208234

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3412	3075	22.35
2	A	3374	3041	13.77
3	A	3342	3012	51.57
4	A	3320	2993	36.93
5	A	3304	2978	32.65
6	A	3274	2951	58.74
7	A	3207	2891	59.64
8	A	1872	1687	18.83
9	A	1632	1471	19.38
10	A	1625	1465	3.07
11	A	1621	1461	13.33
12	A	1570	1415	3.25
13	A	1473	1328	13.92
14	A	1463	1319	0.21
15	A	1410	1271	70.48
16	A	1308	1179	3.75
17	A	1222	1102	3.12
18	A	1203	1085	3.48
19	A	1180	1064	8.26
20	A	1130	1018	61.81
21	A	1048	944	6.71
22	A	980	884	2.23
23	A	907	818	8.69
24	A	669	603	122.20
25	A	528	476	3.48
26	A	363	327	9.85
27	A	300	271	2.79
28	A	213	192	1.64
29	A	165	149	3.14
30	A	92	83	0.60

Unscaled Zero Point Vibrational Energy (zpe) 23603.7 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 21276.3 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/CEP-31G

A	B	C
0.45934	0.04760	0.04575

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

Geometric Data calculated at HF/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.760	0.878	0.071
C2	0.542	0.234	0.460
C3	1.619	0.211	-0.355
C4	2.957	-0.407	0.009
Cl5	-2.137	-0.421	-0.084
H6	-1.140	1.555	0.823
H7	-0.723	1.356	-0.897
H8	0.584	-0.218	1.439
H9	1.546	0.657	-1.339
H10	2.937	-0.837	1.008
H11	3.219	-1.195	-0.699
H12	3.752	0.340	-0.028

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5035	2.5078	3.9335	1.8987	1.0811	1.0804	2.2095	2.7119	4.1823	4.5522	4.5449
C2	1.5035		1.3516	2.5395	2.8105	2.1691	2.1677	1.0795	2.1033	2.6809	3.2487	3.2486
C3	2.5078	1.3516		1.5176	3.8186	3.2879	2.6628	2.1154	1.0828	2.1662	2.1571	2.1610
C4	3.9335	2.5395	1.5176		5.0946	4.6153	4.1795	2.7770	2.2226	1.0878	1.0912	1.0913
Cl5	1.8987	2.8105	3.8186	5.0946		2.3916	2.4127	3.1248	4.0371	5.2067	5.4460	5.9376
H6	1.0811	2.1691	3.2879	4.6153	2.3916		1.7810	2.5494	3.5631	4.7314	5.3742	5.1119
H7	1.0804	2.1677	2.6628	4.1795	2.4127	1.7810		3.1057	2.4145	4.6727	4.6992	4.6697
H8	2.2095	1.0795	2.1154	2.7770	3.1248	2.5494	3.1057		3.0674	2.4711	3.5308	3.5350
H9	2.7119	2.1033	1.0828	2.2226	4.0371	3.5631	2.4145	3.0674		3.1106	2.5765	2.5857
H10	4.1823	2.6809	2.1662	1.0878	5.2067	4.7314	4.6727	2.4711	3.1106		1.7662	1.7669
H11	4.5522	3.2487	2.1571	1.0912	5.4460	5.3742	4.6992	3.5308	2.5765	1.7662		1.7582
H12	4.5449	3.2486	2.1610	1.0913	5.9376	5.1119	4.6697	3.5350	2.5857	1.7669	1.7582

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	122.803	C1	C2	H8	116.647
C2	C1	Cl5	110.863	C2	C1	H6	113.103
C2	C1	H7	113.030	C2	C3	C4	124.422
C2	C3	H9	119.126	C3	C2	H8	120.550
C3	C4	H10	111.422	C3	C4	H11	110.491
C3	C4	H12	110.794	C4	C3	H9	116.452
Cl5	C1	H6	103.322	Cl5	C1	H7	104.807
H6	C1	H7	110.962	H10	C4	H11	108.301
H10	C4	H12	108.356	H11	C4	H12	107.341

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.430
2	C	-0.069
3	C	-0.189
4	C	-0.394
5	Cl	-0.162
6	H	0.174
7	H	0.186
8	H	0.269
9	H	0.241
10	H	0.139
11	H	0.120
12	H	0.115

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

	x	y	z	Total
	3.147	1.821	0.057	3.636
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.728	-3.353	-1.337
y	-3.353	-37.885	-0.957
z	-1.337	-0.957	-36.518

Traceless
	x	y	z
x	-4.527	-3.353	-1.337
y	-3.353	1.239	-0.957
z	-1.337	-0.957	3.288

Polar
3z²-r²	6.576
x²-y²	-3.843
xy	-3.353
xz	-1.337
yz	-0.957

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

	x	y	z
x	11.372	0.941	-1.121
y	0.941	5.951	-0.060
z	-1.121	-0.060	5.725

<r²> (average value of r²) Å²

<r²>	163.343
(<r²>)^1/2	12.781

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

using model chemistry: HF/CEP-31G

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/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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