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/aug-cc-pVDZ

	hartrees
Energy at 0K	-615.052361
Energy at 298.15K	-615.059722
HF Energy	-615.052361
Nuclear repulsion energy	205.228627

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3340	3041	6.79
2	A'	3283	2990	22.02
3	A'	3246	2955	24.84
4	A'	3230	2941	22.36
5	A'	3162	2879	39.62
6	A'	1893	1724	1.76
7	A'	1588	1446	11.72
8	A'	1584	1442	1.87
9	A'	1521	1385	3.61
10	A'	1440	1311	22.11
11	A'	1429	1301	22.93
12	A'	1404	1279	5.73
13	A'	1196	1089	0.21
14	A'	1113	1013	13.16
15	A'	972	885	9.07
16	A'	752	685	28.03
17	A'	620	565	8.81
18	A'	357	325	1.83
19	A'	184	168	0.88
20	A"	3284	2990	4.87
21	A"	3217	2929	28.08
22	A"	1574	1433	6.35
23	A"	1295	1179	3.02
24	A"	1165	1061	4.39
25	A"	1080	983	41.02
26	A"	1034	942	0.11
27	A"	801	730	0.65
28	A"	260	237	4.89
29	A"	221	201	1.87
30	A"	119	108	1.28

Unscaled Zero Point Vibrational Energy (zpe) 23181.7 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 21109.2 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/aug-cc-pVDZ

A	B	C
0.35546	0.05953	0.05197

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.314	0.281	0.000
C2	0.000	1.010	0.000
C3	1.219	0.499	0.000
C4	2.482	1.313	0.000
Cl5	-1.188	-1.514	0.000
H6	-1.894	0.537	0.882
H7	-1.894	0.537	-0.882
H8	-0.127	2.088	0.000
H9	1.341	-0.576	0.000
H10	2.272	2.382	0.000
H11	3.087	1.081	0.879
H12	3.087	1.081	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5023	2.5424	3.9337	1.7999	1.0862	1.0862	2.1621	2.7897	4.1558	4.5585	4.5585
C2	1.5023		1.3220	2.5006	2.7895	2.1417	2.1417	1.0861	2.0767	2.6542	3.2105	3.2105
C3	2.5424	1.3220		1.5027	3.1379	3.2357	3.2357	2.0830	1.0817	2.1575	2.1447	2.1447
C4	3.9337	2.5006	1.5027		4.6328	4.5307	4.5307	2.7217	2.2071	1.0894	1.0918	1.0918
Cl5	1.7999	2.7895	3.1379	4.6328		2.3421	2.3421	3.7556	2.6972	5.2107	5.0777	5.0777
H6	1.0862	2.1417	3.2357	4.5307	2.3421		1.7639	2.5110	3.5328	4.6403	5.0104	5.3107
H7	1.0862	2.1417	3.2357	4.5307	2.3421	1.7639		2.5110	3.5328	4.6403	5.3107	5.0104
H8	2.1621	1.0861	2.0830	2.7217	3.7556	2.5110	2.5110		3.0419	2.4165	3.4808	3.4808
H9	2.7897	2.0767	1.0817	2.2071	2.6972	3.5328	3.5328	3.0419		3.1012	2.5626	2.5626
H10	4.1558	2.6542	2.1575	1.0894	5.2107	4.6403	4.6403	2.4165	3.1012		1.7691	1.7691
H11	4.5585	3.2105	2.1447	1.0918	5.0777	5.0104	5.3107	3.4808	2.5626	1.7691		1.7574
H12	4.5585	3.2105	2.1447	1.0918	5.0777	5.3107	5.0104	3.4808	2.5626	1.7691	1.7574

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	128.256	C1	C2	H8	112.305
C2	C1	Cl5	114.996	C2	C1	H6	110.642
C2	C1	H7	110.642	C2	C3	C4	124.448
C2	C3	H9	119.192	C3	C2	H8	119.439
C3	C4	H10	111.686	C3	C4	H11	110.514
C3	C4	H12	110.514	C4	C3	H9	116.360
Cl5	C1	H6	105.822	Cl5	C1	H7	105.822
H6	C1	H7	108.583	H10	C4	H11	108.398
H10	C4	H12	108.398	H11	C4	H12	107.187

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.229
2	C	0.528
3	C	0.188
4	C	0.093
5	Cl	-0.093
6	H	0.192
7	H	0.192
8	H	-0.476
9	H	-0.388
10	H	-0.142
11	H	0.068
12	H	0.068

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

	x	y	z	Total
	0.371	2.172	0.000	2.203
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.109	-2.969	0.000
y	-2.969	-39.391	0.000
z	0.000	0.000	-40.181

Traceless
	x	y	z
x	3.677	-2.969	0.000
y	-2.969	-1.245	0.000
z	0.000	0.000	-2.431

Polar
3z²-r²	-4.862
x²-y²	3.281
xy	-2.969
xz	0.000
yz	0.000

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

	x	y	z
x	11.153	0.536	0.000
y	0.536	9.605	0.000
z	0.000	0.000	7.105

<r²> (average value of r²) Å²

<r²>	211.315
(<r²>)^1/2	14.537

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-615.055133
Energy at 298.15K	-615.062465
HF Energy	-615.055133
Nuclear repulsion energy	201.157651

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3328	3030	15.50
2	A	3313	3017	2.13
3	A	3295	3000	22.60
4	A	3251	2961	13.95
5	A	3250	2959	21.27
6	A	3218	2930	26.42
7	A	3163	2881	37.02
8	A	1882	1713	12.41
9	A	1589	1447	12.44
10	A	1583	1441	3.95
11	A	1574	1433	6.95
12	A	1521	1385	3.26
13	A	1447	1318	9.03
14	A	1430	1302	1.09
15	A	1376	1253	56.64
16	A	1289	1174	1.43
17	A	1201	1093	1.16
18	A	1163	1059	4.10
19	A	1158	1054	2.42
20	A	1085	988	45.67
21	A	1019	928	6.18
22	A	960	874	2.26
23	A	866	789	13.50
24	A	732	666	81.80
25	A	524	477	1.57
26	A	381	347	4.47
27	A	297	270	2.58
28	A	227	207	0.88
29	A	171	156	2.51
30	A	97	88	0.47

Unscaled Zero Point Vibrational Energy (zpe) 23193.3 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 21119.9 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 HF/aug-cc-pVDZ

A	B	C
0.49949	0.04873	0.04697

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	0.821	0.131
C2	0.522	0.143	0.443
C3	1.605	0.255	-0.312
C4	2.932	-0.384	-0.019
Cl5	-2.107	-0.390	-0.111
H6	-1.110	1.449	0.948
H7	-0.719	1.400	-0.783
H8	0.544	-0.452	1.347
H9	1.550	0.848	-1.220
H10	2.899	-0.963	0.903
H11	3.224	-1.048	-0.834
H12	3.711	0.375	0.077

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4934	2.4827	3.8970	1.8189	1.0848	1.0834	2.1979	2.6865	4.1530	4.5154	4.5053
C2	1.4934		1.3245	2.5090	2.7396	2.1505	2.1503	1.0832	2.0779	2.6612	3.2170	3.2181
C3	2.4827	1.3245		1.5015	3.7729	3.2225	2.6333	2.0927	1.0853	2.1526	2.1431	2.1453
C4	3.8970	2.5090	1.5015		5.0395	4.5419	4.1346	2.7516	2.2060	1.0889	1.0917	1.0918
Cl5	1.8189	2.7396	3.7729	5.0395		2.3449	2.3624	3.0268	4.0173	5.1395	5.4199	5.8713
H6	1.0848	2.1505	3.2225	4.5419	2.3449		1.7754	2.5513	3.4842	4.6785	5.3100	5.0158
H7	1.0834	2.1503	2.6333	4.1346	2.3624	1.7754		3.0928	2.3765	4.6385	4.6418	4.6283
H8	2.1979	1.0832	2.0927	2.7516	3.0268	2.5513	3.0928		3.0484	2.4500	3.5067	3.5110
H9	2.6865	2.0779	1.0853	2.2060	4.0173	3.4842	2.3765	3.0484		3.0986	2.5582	2.5640
H10	4.1530	2.6612	2.1526	1.0889	5.1395	4.6785	4.6385	2.4500	3.0986		1.7693	1.7693
H11	4.5154	3.2170	2.1431	1.0917	5.4199	5.3100	4.6418	3.5067	2.5582	1.7693		1.7583
H12	4.5053	3.2181	2.1453	1.0918	5.8713	5.0158	4.6283	3.5110	2.5640	1.7693	1.7583

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	123.422	C1	C2	H8	116.173
C2	C1	Cl5	111.221	C2	C1	H6	112.073
C2	C1	H7	112.143	C2	C3	C4	125.089
C2	C3	H9	118.806	C3	C2	H8	120.400
C3	C4	H10	111.405	C3	C4	H11	110.469
C3	C4	H12	110.648	C4	C3	H9	116.104
Cl5	C1	H6	104.881	Cl5	C1	H7	106.188
H6	C1	H7	109.934	H10	C4	H11	108.457
H10	C4	H12	108.460	H11	C4	H12	107.272

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.087
2	C	0.727
3	C	0.232
4	C	0.166
5	Cl	-0.157
6	H	0.040
7	H	-0.069
8	H	-0.395
9	H	-0.450
10	H	-0.127
11	H	0.062
12	H	0.060

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

	x	y	z	Total
	2.380	1.328	0.177	2.731
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.986	-2.089	-1.225
y	-2.089	-38.333	-1.064
z	-1.225	-1.064	-37.837

Traceless
	x	y	z
x	-2.901	-2.089	-1.225
y	-2.089	1.078	-1.064
z	-1.225	-1.064	1.823

Polar
3z²-r²	3.645
x²-y²	-2.653
xy	-2.089
xz	-1.225
yz	-1.064

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

	x	y	z
x	12.899	0.372	-0.768
y	0.372	7.988	-0.110
z	-0.768	-0.110	7.937

<r²> (average value of r²) Å²

<r²>	232.695
(<r²>)^1/2	15.254

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

using model chemistry: HF/aug-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/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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