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 B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-616.836580
Energy at 298.15K	-616.843616
HF Energy	-616.836580
Nuclear repulsion energy	204.194095

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 B3LYPultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3053	8.44
2	A'	3124	3008	17.59
3	A'	3109	2993	18.57
4	A'	3069	2954	18.84
5	A'	3026	2913	32.91
6	A'	1749	1684	0.96
7	A'	1497	1441	14.50
8	A'	1478	1423	3.18
9	A'	1421	1368	3.02
10	A'	1338	1289	14.51
11	A'	1328	1278	26.00
12	A'	1301	1252	6.07
13	A'	1121	1079	0.27
14	A'	1045	1006	11.96
15	A'	912	878	11.41
16	A'	701	675	23.16
17	A'	580	558	7.43
18	A'	334	322	1.28
19	A'	169	163	0.91
20	A"	3114	2998	3.87
21	A"	3076	2961	18.58
22	A"	1484	1429	8.11
23	A"	1197	1152	4.04
24	A"	1071	1031	0.98
25	A"	988	951	42.49
26	A"	951	916	0.23
27	A"	732	705	0.61
28	A"	239	230	5.25
29	A"	204	197	2.67
30	A"	109	105	1.38

Unscaled Zero Point Vibrational Energy (zpe) 21819.8 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 21006.0 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 B3LYPultrafine/6-31+G**

A	B	C
0.34923	0.05913	0.05154

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.316	0.296	0.000
C2	0.000	1.018	0.000
C3	1.229	0.495	0.000
C4	2.498	1.297	0.000
Cl5	-1.200	-1.516	0.000
H6	-1.904	0.557	0.884
H7	-1.904	0.557	-0.884
H8	-0.120	2.104	0.000
H9	1.336	-0.588	0.000
H10	2.301	2.374	0.000
H11	3.110	1.063	0.880
H12	3.110	1.063	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5012	2.5522	3.9436	1.8154	1.0938	1.0938	2.1679	2.7952	4.1712	4.5776	4.5776
C2	1.5012		1.3353	2.5139	2.8038	2.1497	2.1497	1.0924	2.0893	2.6704	3.2328	3.2328
C3	2.5522	1.3353		1.5020	3.1530	3.2558	3.2558	2.0993	1.0885	2.1632	2.1535	2.1535
C4	3.9436	2.5139	1.5020		4.6466	4.5512	4.5512	2.7398	2.2150	1.0946	1.0973	1.0973
Cl5	1.8154	2.8038	3.1530	4.6466		2.3611	2.3611	3.7775	2.7002	5.2330	5.0991	5.0991
H6	1.0938	2.1497	3.2558	4.5512	2.3611		1.7685	2.5217	3.5485	4.6653	5.0402	5.3400
H7	1.0938	2.1497	3.2558	4.5512	2.3611	1.7685		2.5217	3.5485	4.6653	5.3400	5.0402
H8	2.1679	1.0924	2.0993	2.7398	3.7775	2.5217	2.5217		3.0606	2.4357	3.5064	3.5064
H9	2.7952	2.0893	1.0885	2.2150	2.7002	3.5485	3.5485	3.0606		3.1152	2.5783	2.5783
H10	4.1712	2.6704	2.1632	1.0946	5.2330	4.6653	4.6653	2.4357	3.1152		1.7748	1.7748
H11	4.5776	3.2328	2.1535	1.0973	5.0991	5.0402	5.3400	3.5064	2.5783	1.7748		1.7598
H12	4.5776	3.2328	2.1535	1.0973	5.0991	5.3400	5.0402	3.5064	2.5783	1.7748	1.7598

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	128.168	C1	C2	H8	112.461
C2	C1	Cl5	115.102	C2	C1	H6	110.894
C2	C1	H7	110.894	C2	C3	C4	124.654
C2	C3	H9	118.725	C3	C2	H8	119.371
C3	C4	H10	111.877	C3	C4	H11	110.932
C3	C4	H12	110.932	C4	C3	H9	116.620
Cl5	C1	H6	105.823	Cl5	C1	H7	105.823
H6	C1	H7	107.891	H10	C4	H11	108.138
H10	C4	H12	108.138	H11	C4	H12	106.620

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.667
2	C	0.250
3	C	0.051
4	C	-0.779
5	Cl	0.009
6	H	0.196
7	H	0.196
8	H	0.130
9	H	0.146
10	H	0.148
11	H	0.160
12	H	0.160

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

	x	y	z	Total
	0.357	2.083	0.000	2.114
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.104	-2.749	0.000
y	-2.749	-39.367	0.000
z	0.000	0.000	-40.139

Traceless
	x	y	z
x	3.649	-2.749	0.000
y	-2.749	-1.245	0.000
z	0.000	0.000	-2.404

Polar
3z²-r²	-4.807
x²-y²	3.263
xy	-2.749
xz	0.000
yz	0.000

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

	x	y	z
x	10.969	0.505	0.000
y	0.505	9.359	0.000
z	0.000	0.000	6.575

<r²> (average value of r²) Å²

<r²>	212.912
(<r²>)^1/2	14.592

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-616.839415
Energy at 298.15K	-616.846421
HF Energy	-616.839415
Nuclear repulsion energy	199.990063

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 B3LYPultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3049	18.46
2	A	3152	3034	2.54
3	A	3137	3020	24.96
4	A	3114	2998	6.85
5	A	3095	2979	14.61
6	A	3077	2963	16.45
7	A	3027	2914	27.69
8	A	1732	1667	16.94
9	A	1495	1439	16.96
10	A	1488	1432	3.51
11	A	1483	1428	9.37
12	A	1420	1367	2.31
13	A	1346	1296	5.38
14	A	1333	1284	1.14
15	A	1283	1235	49.74
16	A	1203	1158	4.07
17	A	1122	1081	0.72
18	A	1094	1053	2.79
19	A	1068	1028	1.46
20	A	997	959	42.10
21	A	955	919	11.12
22	A	889	856	3.66
23	A	802	772	10.63
24	A	657	632	77.51
25	A	494	476	1.69
26	A	348	335	6.17
27	A	279	269	2.19
28	A	210	202	1.53
29	A	158	152	2.67
30	A	89	86	0.39

Unscaled Zero Point Vibrational Energy (zpe) 21855.9 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 21040.7 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 B3LYPultrafine/6-31+G**

A	B	C
0.48094	0.04845	0.04670

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.769	0.842	0.086
C2	0.527	0.208	0.454
C3	1.605	0.214	-0.341
C4	2.936	-0.388	0.002
Cl5	-2.113	-0.407	-0.091
H6	-1.133	1.525	0.855
H7	-0.715	1.363	-0.871
H8	0.572	-0.273	1.431
H9	1.528	0.690	-1.320
H10	2.928	-0.848	0.995
H11	3.214	-1.157	-0.730
H12	3.729	0.370	-0.020

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4893	2.4925	3.9047	1.8428	1.0914	1.0906	2.2021	2.6975	4.1652	4.5310	4.5242
C2	1.4893		1.3391	2.5222	2.7650	2.1567	2.1522	1.0894	2.0931	2.6777	3.2384	3.2407
C3	2.4925	1.3391		1.5003	3.7773	3.2627	2.6425	2.1076	1.0915	2.1587	2.1499	2.1537
C4	3.9047	2.5222	1.5003		5.0491	4.5765	4.1418	2.7648	2.2113	1.0941	1.0973	1.0973
Cl5	1.8428	2.7650	3.7773	5.0491		2.3640	2.3864	3.0885	3.9961	5.1748	5.4172	5.8934
H6	1.0914	2.1567	3.2627	4.5765	2.3640		1.7832	2.5436	3.5369	4.7055	5.3486	5.0736
H7	1.0906	2.1522	2.6425	4.1418	2.3864	1.7832		3.1028	2.3845	4.6515	4.6700	4.6323
H8	2.2021	1.0894	2.1076	2.7648	3.0885	2.5436	3.1028		3.0671	2.4643	3.5263	3.5336
H9	2.6975	2.0931	1.0915	2.2113	3.9961	3.5369	2.3845	3.0671		3.1112	2.5696	2.5758
H10	4.1652	2.6777	2.1587	1.0941	5.1748	4.7055	4.6515	2.4643	3.1112		1.7754	1.7757
H11	4.5310	3.2384	2.1499	1.0973	5.4172	5.3486	4.6700	3.5263	2.5696	1.7754		1.7605
H12	4.5242	3.2407	2.1537	1.0973	5.8934	5.0736	4.6323	3.5336	2.5758	1.7757	1.7605

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	123.496	C1	C2	H8	116.430
C2	C1	Cl5	111.722	C2	C1	H6	112.461
C2	C1	H7	112.141	C2	C3	C4	125.221
C2	C3	H9	118.541	C3	C2	H8	120.073
C3	C4	H10	111.669	C3	C4	H11	110.759
C3	C4	H12	111.068	C4	C3	H9	116.238
Cl5	C1	H6	104.415	Cl5	C1	H7	106.021
H6	C1	H7	109.616	H10	C4	H11	108.226
H10	C4	H12	108.251	H11	C4	H12	106.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.400
2	C	0.034
3	C	0.069
4	C	-0.722
5	Cl	-0.100
6	H	0.196
7	H	0.183
8	H	0.135
9	H	0.126
10	H	0.154
11	H	0.163
12	H	0.160

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

	x	y	z	Total
	2.424	1.281	0.087	2.743
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.650	-2.274	-1.025
y	-2.274	-38.628	-0.803
z	-1.025	-0.803	-37.714

Traceless
	x	y	z
x	-2.479	-2.274	-1.025
y	-2.274	0.554	-0.803
z	-1.025	-0.803	1.925

Polar
3z²-r²	3.849
x²-y²	-2.022
xy	-2.274
xz	-1.025
yz	-0.803

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

	x	y	z
x	13.169	0.251	-0.801
y	0.251	7.537	-0.105
z	-0.801	-0.105	7.675

<r²> (average value of r²) Å²

<r²>	234.237
(<r²>)^1/2	15.305

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

using model chemistry: B3LYPultrafine/6-31+G**

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: B3LYPultrafine/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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