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/TZVP

	hartrees
Energy at 0K	-615.085542
Energy at 298.15K	-615.092883
HF Energy	-615.085542
Nuclear repulsion energy	205.672614

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3024	7.30
2	A'	3274	2975	22.79
3	A'	3238	2942	22.86
4	A'	3233	2938	23.47
5	A'	3163	2874	37.53
6	A'	1891	1718	2.04
7	A'	1613	1465	12.27
8	A'	1607	1460	2.19
9	A'	1542	1401	3.81
10	A'	1459	1326	33.54
11	A'	1445	1313	17.38
12	A'	1417	1287	5.26
13	A'	1199	1090	0.53
14	A'	1107	1006	11.32
15	A'	975	886	9.54
16	A'	756	687	29.99
17	A'	624	567	9.22
18	A'	358	325	1.73
19	A'	184	167	0.94
20	A"	3281	2982	7.92
21	A"	3210	2917	30.98
22	A"	1601	1454	7.32
23	A"	1307	1188	4.25
24	A"	1180	1072	4.97
25	A"	1092	992	44.70
26	A"	1045	950	0.01
27	A"	812	738	0.53
28	A"	257	233	5.64
29	A"	214	194	1.27
30	A"	112	102	1.68

Unscaled Zero Point Vibrational Energy (zpe) 23261.7 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 21135.6 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 HF/TZVP

A	B	C
0.35797	0.05964	0.05210

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.310	0.277	0.000
C2	0.000	1.008	0.000
C3	1.214	0.505	0.000
C4	2.472	1.323	0.000
Cl5	-1.182	-1.519	0.000
H6	-1.887	0.533	0.876
H7	-1.887	0.533	-0.876
H8	-0.131	2.079	0.000
H9	1.341	-0.563	0.000
H10	2.259	2.385	0.000
H11	3.075	1.095	0.874
H12	3.075	1.095	-0.874

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4996	2.5334	3.9231	1.8009	1.0795	1.0795	2.1534	2.7809	4.1448	4.5446	4.5446
C2	1.4996		1.3136	2.4916	2.7898	2.1337	2.1337	1.0799	2.0656	2.6459	3.1975	3.1975
C3	2.5334	1.3136		1.5006	3.1364	3.2219	3.2219	2.0709	1.0756	2.1514	2.1389	2.1389
C4	3.9231	2.4916	1.5006		4.6291	4.5153	4.5153	2.7107	2.1988	1.0832	1.0856	1.0856
Cl5	1.8009	2.7898	3.1364	4.6291		2.3397	2.3397	3.7492	2.6986	5.2045	5.0714	5.0714
H6	1.0795	2.1337	3.2219	4.5153	2.3397		1.7511	2.4982	3.5199	4.6246	4.9933	5.2908
H7	1.0795	2.1337	3.2219	4.5153	2.3397	1.7511		2.4982	3.5199	4.6246	5.2908	4.9933
H8	2.1534	1.0799	2.0709	2.7107	3.7492	2.4982	2.4982		3.0254	2.4099	3.4656	3.4656
H9	2.7809	2.0656	1.0756	2.1988	2.6986	3.5199	3.5199	3.0254		3.0878	2.5529	2.5529
H10	4.1448	2.6459	2.1514	1.0832	5.2045	4.6246	4.6246	2.4099	3.0878		1.7584	1.7584
H11	4.5446	3.1975	2.1389	1.0856	5.0714	4.9933	5.2908	3.4656	2.5529	1.7584		1.7471
H12	4.5446	3.1975	2.1389	1.0856	5.0714	5.2908	4.9933	3.4656	2.5529	1.7584	1.7471

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	128.336	C1	C2	H8	112.170
C2	C1	Cl5	115.102	C2	C1	H6	110.589
C2	C1	H7	110.589	C2	C3	C4	124.458
C2	C3	H9	119.329	C3	C2	H8	119.494
C3	C4	H10	111.722	C3	C4	H11	110.567
C3	C4	H12	110.567	C4	C3	H9	116.213
Cl5	C1	H6	105.911	Cl5	C1	H7	105.911
H6	C1	H7	108.396	H10	C4	H11	108.338
H10	C4	H12	108.338	H11	C4	H12	107.157

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.001
2	C	-0.261
3	C	-0.021
4	C	-0.269
5	Cl	-0.206
6	H	0.112
7	H	0.112
8	H	0.119
9	H	0.135
10	H	0.093
11	H	0.092
12	H	0.092

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

	x	y	z	Total
	0.346	2.200	0.000	2.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.980	-2.980	0.000
y	-2.980	-39.397	0.000
z	0.000	0.000	-39.940

Traceless
	x	y	z
x	3.689	-2.980	0.000
y	-2.980	-1.438	0.000
z	0.000	0.000	-2.251

Polar
3z²-r²	-4.503
x²-y²	3.418
xy	-2.980
xz	0.000
yz	0.000

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

	x	y	z
x	10.144	0.182	0.000
y	0.182	8.689	0.000
z	0.000	0.000	5.874

<r²> (average value of r²) Å²

<r²>	210.674
(<r²>)^1/2	14.515

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-615.088280
Energy at 298.15K	-615.095606
HF Energy	-615.088280
Nuclear repulsion energy	201.719261

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3321	3017	17.31
2	A	3303	3001	4.47
3	A	3283	2983	24.23
4	A	3252	2955	18.93
5	A	3242	2946	17.88
6	A	3212	2918	29.11
7	A	3164	2875	35.37
8	A	1880	1708	11.07
9	A	1615	1467	10.21
10	A	1609	1462	6.10
11	A	1600	1454	8.13
12	A	1542	1401	2.95
13	A	1464	1330	14.85
14	A	1446	1314	1.15
15	A	1402	1273	58.07
16	A	1301	1182	1.49
17	A	1211	1100	1.14
18	A	1178	1070	4.05
19	A	1148	1043	3.30
20	A	1096	996	48.93
21	A	1030	936	5.54
22	A	965	877	2.53
23	A	877	797	13.55
24	A	742	674	81.97
25	A	527	479	1.92
26	A	380	345	4.19
27	A	298	271	2.37
28	A	219	199	1.05
29	A	169	154	2.26
30	A	95	86	0.46

Unscaled Zero Point Vibrational Energy (zpe) 23284.0 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 21155.8 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/TZVP

A	B	C
0.49948	0.04901	0.04723

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

Geometric Data calculated at HF/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.769	0.823	0.121
C2	0.525	0.158	0.442
C3	1.597	0.248	-0.316
C4	2.923	-0.385	-0.015
Cl5	-2.101	-0.393	-0.106
H6	-1.106	1.460	0.923
H7	-0.717	1.389	-0.794
H8	0.550	-0.411	1.356
H9	1.541	0.813	-1.234
H10	2.896	-0.937	0.917
H11	3.208	-1.068	-0.809
H12	3.700	0.369	0.056

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4908	2.4743	3.8869	1.8179	1.0780	1.0770	2.1890	2.6787	4.1429	4.5007	4.4929
C2	1.4908		1.3160	2.4999	2.7395	2.1416	2.1422	1.0771	2.0667	2.6536	3.2034	3.2050
C3	2.4743	1.3160		1.4994	3.7593	3.2109	2.6244	2.0805	1.0792	2.1471	2.1369	2.1393
C4	3.8869	2.4999	1.4994		5.0248	4.5286	4.1236	2.7403	2.1975	1.0829	1.0855	1.0856
Cl5	1.8179	2.7395	3.7593	5.0248		2.3418	2.3587	3.0283	3.9993	5.1297	5.3976	5.8536
H6	1.0780	2.1416	3.2109	4.5286	2.3418		1.7618	2.5358	3.4755	4.6641	5.2907	5.0035
H7	1.0770	2.1422	2.6244	4.1236	2.3587	1.7618		3.0777	2.3723	4.6250	4.6305	4.6127
H8	2.1890	1.0771	2.0805	2.7403	3.0283	2.5358	3.0777		3.0318	2.4437	3.4903	3.4962
H9	2.6787	2.0667	1.0792	2.1975	3.9993	3.4755	2.3723	3.0318		3.0856	2.5480	2.5537
H10	4.1429	2.6536	2.1471	1.0829	5.1297	4.6641	4.6250	2.4437	3.0856		1.7586	1.7589
H11	4.5007	3.2034	2.1369	1.0855	5.3976	5.2907	4.6305	3.4903	2.5480	1.7586		1.7481
H12	4.4929	3.2050	2.1393	1.0856	5.8536	5.0035	4.6127	3.4962	2.5537	1.7589	1.7481

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	116.019
C2	C1	Cl5	111.399	C2	C1	H6	111.960
C2	C1	H7	112.070	C2	C3	C4	125.105
C2	C3	H9	118.948	C3	C2	H8	120.443
C3	C4	H10	111.475	C3	C4	H11	110.495
C3	C4	H12	110.685	C4	C3	H9	115.947
Cl5	C1	H6	105.044	Cl5	C1	H7	106.303
H6	C1	H7	109.687	H10	C4	H11	108.390
H10	C4	H12	108.405	H11	C4	H12	107.254

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.055
2	C	-0.140
3	C	-0.083
4	C	-0.270
5	Cl	-0.214
6	H	0.114
7	H	0.119
8	H	0.127
9	H	0.116
10	H	0.099
11	H	0.095
12	H	0.092

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

	x	y	z	Total
	2.362	1.381	0.155	2.740
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.998	-2.184	-1.178
y	-2.184	-38.169	-1.036
z	-1.178	-1.036	-37.578

Traceless
	x	y	z
x	-3.124	-2.184	-1.178
y	-2.184	1.119	-1.036
z	-1.178	-1.036	2.005

Polar
3z²-r²	4.011
x²-y²	-2.829
xy	-2.184
xz	-1.178
yz	-1.036

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

	x	y	z
x	11.653	0.567	-0.965
y	0.567	6.877	-0.107
z	-0.965	-0.107	6.918

<r²> (average value of r²) Å²

<r²>	231.452
(<r²>)^1/2	15.214

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

using model chemistry: HF/TZVP

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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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