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 B3PW91/6-31G**

	hartrees
Energy at 0K	-616.717410
Energy at 298.15K	-616.724478
HF Energy	-616.717410
Nuclear repulsion energy	205.221196

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3051	8.60
2	A'	3145	3014	14.56
3	A'	3136	3005	15.14
4	A'	3076	2948	20.41
5	A'	3041	2914	28.34
6	A'	1775	1701	0.83
7	A'	1499	1436	11.40
8	A'	1478	1417	2.72
9	A'	1421	1362	2.87
10	A'	1337	1281	11.36
11	A'	1328	1272	26.02
12	A'	1303	1249	3.33
13	A'	1131	1084	0.19
14	A'	1056	1012	12.81
15	A'	920	882	10.95
16	A'	722	691	21.75
17	A'	589	564	5.04
18	A'	336	322	1.25
19	A'	170	163	0.88
20	A"	3125	2995	6.93
21	A"	3102	2973	19.07
22	A"	1487	1425	7.02
23	A"	1204	1153	1.94
24	A"	1068	1023	0.11
25	A"	996	955	34.60
26	A"	951	912	0.00
27	A"	729	699	0.43
28	A"	241	231	4.57
29	A"	206	198	2.07
30	A"	116	111	1.53

Unscaled Zero Point Vibrational Energy (zpe) 21934.2 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 21021.8 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 B3PW91/6-31G**

A	B	C
0.35103	0.05994	0.05219

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.312	0.296	0.000
C2	0.000	1.015	0.000
C3	1.222	0.485	0.000
C4	2.492	1.275	0.000
Cl5	-1.195	-1.499	0.000
H6	-1.902	0.562	0.883
H7	-1.902	0.562	-0.883
H8	-0.115	2.101	0.000
H9	1.318	-0.600	0.000
H10	2.303	2.352	0.000
H11	3.103	1.036	0.879
H12	3.103	1.036	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4961	2.5407	3.9279	1.7988	1.0946	1.0946	2.1659	2.7789	4.1589	4.5623	4.5623
C2	1.4961		1.3320	2.5055	2.7836	2.1451	2.1451	1.0920	2.0850	2.6631	3.2254	3.2254
C3	2.5407	1.3320		1.4961	3.1264	3.2468	3.2468	2.0975	1.0890	2.1582	2.1487	2.1487
C4	3.9279	2.5055	1.4961		4.6138	4.5379	4.5379	2.7346	2.2120	1.0939	1.0969	1.0969
Cl5	1.7988	2.7836	3.1264	4.6138		2.3509	2.3509	3.7586	2.6693	5.2027	5.0670	5.0670
H6	1.0946	2.1451	3.2468	4.5379	2.3509		1.7660	2.5183	3.5355	4.6545	5.0274	5.3272
H7	1.0946	2.1451	3.2468	4.5379	2.3509	1.7660		2.5183	3.5355	4.6545	5.3272	5.0274
H8	2.1659	1.0920	2.0975	2.7346	3.7586	2.5183	2.5183		3.0579	2.4308	3.5017	3.5017
H9	2.7789	2.0850	1.0890	2.2120	2.6693	3.5355	3.5355	3.0579		3.1123	2.5760	2.5760
H10	4.1589	2.6631	2.1582	1.0939	5.2027	4.6545	4.6545	2.4308	3.1123		1.7734	1.7734
H11	4.5623	3.2254	2.1487	1.0969	5.0670	5.0274	5.3272	3.5017	2.5760	1.7734		1.7580
H12	4.5623	3.2254	2.1487	1.0969	5.0670	5.3272	5.0274	3.5017	2.5760	1.7734	1.7580

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	127.801	C1	C2	H8	112.694
C2	C1	Cl5	114.995	C2	C1	H6	110.837
C2	C1	H7	110.837	C2	C3	C4	124.640
C2	C3	H9	118.568	C3	C2	H8	119.504
C3	C4	H10	111.935	C3	C4	H11	110.993
C3	C4	H12	110.993	C4	C3	H9	116.792
Cl5	C1	H6	106.110	Cl5	C1	H7	106.110
H6	C1	H7	107.542	H10	C4	H11	108.092
H10	C4	H12	108.092	H11	C4	H12	106.519

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.384
2	C	-0.099
3	C	-0.073
4	C	-0.430
5	Cl	-0.074
6	H	0.187
7	H	0.187
8	H	0.122
9	H	0.140
10	H	0.134
11	H	0.146
12	H	0.146

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

	x	y	z	Total
	0.348	2.019	0.000	2.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.943	-2.564	0.000
y	-2.564	-38.110	0.000
z	0.000	0.000	-38.925

Traceless
	x	y	z
x	3.574	-2.564	0.000
y	-2.564	-1.176	0.000
z	0.000	0.000	-2.399

Polar
3z²-r²	-4.797
x²-y²	3.167
xy	-2.564
xz	0.000
yz	0.000

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

	x	y	z
x	9.901	0.443	0.000
y	0.443	8.437	0.000
z	0.000	0.000	4.940

<r²> (average value of r²) Å²

<r²>	209.937
(<r²>)^1/2	14.489

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-616.719618
Energy at 298.15K	-616.726642
HF Energy	-616.719618
Nuclear repulsion energy	200.834512

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3048	18.59
2	A	3163	3032	1.59
3	A	3155	3024	28.26
4	A	3138	3008	2.09
5	A	3103	2974	16.24
6	A	3100	2971	17.30
7	A	3042	2915	23.82
8	A	1757	1684	14.39
9	A	1497	1435	14.05
10	A	1487	1425	2.67
11	A	1485	1424	8.49
12	A	1419	1360	2.17
13	A	1345	1289	5.44
14	A	1333	1278	1.18
15	A	1282	1229	43.19
16	A	1208	1158	3.45
17	A	1128	1081	0.69
18	A	1108	1062	2.65
19	A	1066	1021	0.41
20	A	1005	964	32.16
21	A	954	914	12.48
22	A	893	856	3.18
23	A	802	768	13.37
24	A	687	659	66.92
25	A	493	472	1.80
26	A	353	338	4.94
27	A	277	265	2.16
28	A	213	204	1.20
29	A	158	152	2.64
30	A	89	85	0.32

Unscaled Zero Point Vibrational Energy (zpe) 21959.2 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 21045.7 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 B3PW91/6-31G**

A	B	C
0.49091	0.04876	0.04704

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	0.827	0.102
C2	0.522	0.184	0.453
C3	1.601	0.225	-0.332
C4	2.928	-0.382	-0.006
Cl5	-2.105	-0.399	-0.099
H6	-1.126	1.500	0.887
H7	-0.713	1.375	-0.840
H8	0.562	-0.333	1.411
H9	1.528	0.739	-1.292
H10	2.916	-0.881	0.967
H11	3.217	-1.119	-0.765
H12	3.718	0.379	0.009

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4865	2.4864	3.8931	1.8224	1.0925	1.0914	2.1994	2.6911	4.1549	4.5219	4.5124
C2	1.4865		1.3357	2.5135	2.7468	2.1526	2.1480	1.0893	2.0900	2.6702	3.2320	3.2322
C3	2.4864	1.3357		1.4945	3.7655	3.2481	2.6334	2.1051	1.0915	2.1541	2.1455	2.1491
C4	3.8931	2.5135	1.4945		5.0332	4.5571	4.1271	2.7578	2.2069	1.0934	1.0969	1.0969
Cl5	1.8224	2.7468	3.7655	5.0332		2.3526	2.3734	3.0652	3.9899	5.1552	5.4115	5.8751
H6	1.0925	2.1526	3.2481	4.5571	2.3526		1.7798	2.5462	3.5174	4.6916	5.3336	5.0484
H7	1.0914	2.1480	2.6334	4.1271	2.3734	1.7798		3.0998	2.3729	4.6391	4.6548	4.6195
H8	2.1994	1.0893	2.1051	2.7578	3.0652	2.5462	3.0998		3.0647	2.4573	3.5216	3.5258
H9	2.6911	2.0900	1.0915	2.2069	3.9899	3.5174	2.3729	3.0647		3.1074	2.5657	2.5722
H10	4.1549	2.6702	2.1541	1.0934	5.1552	4.6916	4.6391	2.4573	3.1074		1.7740	1.7743
H11	4.5219	3.2320	2.1455	1.0969	5.4115	5.3336	4.6548	3.5216	2.5657	1.7740		1.7584
H12	4.5124	3.2322	2.1491	1.0969	5.8751	5.0484	4.6195	3.5258	2.5722	1.7743	1.7584

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	123.446	C1	C2	H8	116.421
C2	C1	Cl5	111.826	C2	C1	H6	112.265
C2	C1	H7	111.959	C2	C3	C4	125.177
C2	C3	H9	118.526	C3	C2	H8	120.132
C3	C4	H10	111.743	C3	C4	H11	110.839
C3	C4	H12	111.125	C4	C3	H9	116.298
Cl5	C1	H6	104.844	Cl5	C1	H7	106.366
H6	C1	H7	109.176	H10	C4	H11	108.177
H10	C4	H12	108.200	H11	C4	H12	106.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.390
2	C	-0.066
3	C	-0.079
4	C	-0.429
5	Cl	-0.091
6	H	0.188
7	H	0.180
8	H	0.129
9	H	0.119
10	H	0.142
11	H	0.150
12	H	0.146

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

	x	y	z	Total
	2.347	1.260	0.141	2.668
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.212	-2.106	-0.992
y	-2.106	-37.369	-0.806
z	-0.992	-0.806	-36.690

Traceless
	x	y	z
x	-2.183	-2.106	-0.992
y	-2.106	0.582	-0.806
z	-0.992	-0.806	1.601

Polar
3z²-r²	3.202
x²-y²	-1.843
xy	-2.106
xz	-0.992
yz	-0.806

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

	x	y	z
x	11.658	0.208	-0.836
y	0.208	6.112	-0.349
z	-0.836	-0.349	6.446

<r²> (average value of r²) Å²

<r²>	231.969
(<r²>)^1/2	15.231

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

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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