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 B3PW91/3-21G

	hartrees
Energy at 0K	-613.656220
Energy at 298.15K	-613.663299
HF Energy	-613.656220
Nuclear repulsion energy	203.321513

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3065	3.59
2	A'	3140	3018	6.69
3	A'	3129	3008	13.06
4	A'	3106	2986	9.78
5	A'	3044	2926	19.00
6	A'	1761	1693	1.39
7	A'	1551	1491	16.51
8	A'	1514	1455	3.85
9	A'	1461	1404	6.81
10	A'	1372	1319	0.44
11	A'	1354	1301	12.51
12	A'	1302	1251	16.00
13	A'	1134	1090	3.63
14	A'	1058	1017	11.99
15	A'	929	893	12.60
16	A'	682	656	19.49
17	A'	567	545	11.72
18	A'	339	326	1.31
19	A'	182	175	1.43
20	A"	3165	3042	3.13
21	A"	3097	2977	14.88
22	A"	1543	1483	10.81
23	A"	1219	1171	1.05
24	A"	1109	1066	0.82
25	A"	1010	971	55.94
26	A"	937	901	0.99
27	A"	751	721	1.04
28	A"	241	231	7.42
29	A"	202	194	1.60
30	A"	108	103	1.99

Unscaled Zero Point Vibrational Energy (zpe) 22097.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 21239.9 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 B3PW91/3-21G

A	B	C
0.32531	0.06031	0.05188

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.328	0.366	0.000
C2	0.000	1.053	0.000
C3	1.201	0.481	0.000
C4	2.500	1.240	0.000
Cl5	-1.183	-1.520	0.000
H6	-1.913	0.592	0.895
H7	-1.913	0.592	-0.895
H8	-0.086	2.142	0.000
H9	1.266	-0.605	0.000
H10	2.332	2.323	0.000
H11	3.098	0.981	0.884
H12	3.098	0.981	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4956	2.5315	3.9263	1.8916	1.0929	1.0929	2.1675	2.7695	4.1506	4.5556	4.5556
C2	1.4956		1.3303	2.5066	2.8327	2.1622	2.1622	1.0919	2.0864	2.6552	3.2228	3.2228
C3	2.5315	1.3303		1.5045	3.1125	3.2421	3.2421	2.1012	1.0880	2.1616	2.1524	2.1524
C4	3.9263	2.5066	1.5045		4.6025	4.5492	4.5492	2.7382	2.2199	1.0955	1.0985	1.0985
Cl5	1.8916	2.8327	3.1125	4.6025		2.4072	2.4072	3.8232	2.6142	5.2083	5.0370	5.0370
H6	1.0929	2.1622	3.2421	4.5492	2.4072		1.7897	2.5581	3.5127	4.6714	5.0269	5.3323
H7	1.0929	2.1622	3.2421	4.5492	2.4072	1.7897		2.5581	3.5127	4.6714	5.3323	5.0269
H8	2.1675	1.0919	2.1012	2.7382	3.8232	2.5581	2.5581		3.0616	2.4247	3.5025	3.5025
H9	2.7695	2.0864	1.0880	2.2199	2.6142	3.5127	3.5127	3.0616		3.1162	2.5803	2.5803
H10	4.1506	2.6552	2.1616	1.0955	5.2083	4.6714	4.6714	2.4247	3.1162		1.7797	1.7797
H11	4.5556	3.2228	2.1524	1.0985	5.0370	5.0269	5.3323	3.5025	2.5803	1.7797		1.7679
H12	4.5556	3.2228	2.1524	1.0985	5.0370	5.3323	5.0269	3.5025	2.5803	1.7797	1.7679

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	127.127	C1	C2	H8	112.868
C2	C1	Cl5	112.983	C2	C1	H6	112.364
C2	C1	H7	112.364	C2	C3	C4	124.193
C2	C3	H9	118.910	C3	C2	H8	120.005
C3	C4	H10	111.519	C3	C4	H11	110.592
C3	C4	H12	110.592	C4	C3	H9	116.897
Cl5	C1	H6	104.311	Cl5	C1	H7	104.311
H6	C1	H7	109.930	H10	C4	H11	108.421
H10	C4	H12	108.421	H11	C4	H12	107.154

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.630
2	C	-0.185
3	C	-0.187
4	C	-0.668
5	Cl	-0.043
6	H	0.284
7	H	0.284
8	H	0.223
9	H	0.243
10	H	0.218
11	H	0.231
12	H	0.231

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

	x	y	z	Total
	0.434	2.477	0.000	2.514
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.859	-3.020	0.000
y	-3.020	-39.008	0.000
z	0.000	0.000	-39.656

Traceless
	x	y	z
x	4.473	-3.020	0.000
y	-3.020	-1.751	0.000
z	0.000	0.000	-2.722

Polar
3z²-r²	-5.445
x²-y²	4.149
xy	-3.020
xz	0.000
yz	0.000

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

	x	y	z
x	8.990	0.314	0.000
y	0.314	8.214	0.000
z	0.000	0.000	4.113

<r²> (average value of r²) Å²

<r²>	211.235
(<r²>)^1/2	14.534

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-613.659144
Energy at 298.15K	-613.666158
HF Energy	-613.659144
Nuclear repulsion energy	198.622078

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3089	4.84
2	A	3183	3060	7.63
3	A	3156	3034	17.37
4	A	3136	3015	7.63
5	A	3133	3011	3.39
6	A	3096	2976	12.19
7	A	3044	2926	14.13
8	A	1735	1667	20.65
9	A	1546	1486	18.81
10	A	1539	1480	12.86
11	A	1524	1465	7.18
12	A	1458	1401	8.88
13	A	1380	1326	1.36
14	A	1367	1314	0.07
15	A	1273	1224	35.05
16	A	1220	1173	6.40
17	A	1131	1087	1.68
18	A	1104	1061	1.27
19	A	1097	1054	9.60
20	A	1015	976	47.77
21	A	966	928	15.99
22	A	887	853	3.34
23	A	822	790	7.83
24	A	619	595	88.07
25	A	507	488	2.72
26	A	344	330	8.82
27	A	285	274	2.67
28	A	203	196	2.13
29	A	153	147	2.82
30	A	88	85	0.59

Unscaled Zero Point Vibrational Energy (zpe) 22112.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 21254.4 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 B3PW91/3-21G

A	B	C
0.43828	0.04888	0.04672

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.738	0.911	0.039
C2	0.538	0.287	0.450
C3	1.595	0.187	-0.362
C4	2.913	-0.421	0.025
Cl5	-2.110	-0.440	-0.068
H6	-1.147	1.608	0.771
H7	-0.709	1.349	-0.958
H8	0.585	-0.098	1.466
H9	1.519	0.566	-1.382
H10	2.896	-0.781	1.058
H11	3.154	-1.266	-0.635
H12	3.725	0.312	-0.077

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4793	2.4757	3.8869	1.9282	1.0898	1.0897	2.1922	2.6898	4.1369	4.5105	4.5053
C2	1.4793		1.3363	2.5142	2.7945	2.1652	2.1604	1.0878	2.0967	2.6592	3.2293	3.2304
C3	2.4757	1.3363		1.5024	3.7690	3.2893	2.6484	2.1083	1.0908	2.1564	2.1487	2.1530
C4	3.8869	2.5142	1.5024		5.0239	4.5995	4.1497	2.7575	2.2129	1.0949	1.0987	1.0986
Cl5	1.9282	2.7945	3.7690	5.0239		2.4133	2.4401	3.1198	3.9887	5.1428	5.3583	5.8835
H6	1.0898	2.1652	3.2893	4.5995	2.4133		1.8025	2.5280	3.5816	4.7050	5.3602	5.1124
H7	1.0897	2.1604	2.6484	4.1497	2.4401	1.8025		3.1059	2.3995	4.6481	4.6762	4.6388
H8	2.1922	1.0878	2.1083	2.7575	3.1198	2.5280	3.1059		3.0705	2.4447	3.5185	3.5231
H9	2.6898	2.0967	1.0908	2.2129	3.9887	3.5816	2.3995	3.0705		3.1095	2.5670	2.5760
H10	4.1369	2.6592	2.1564	1.0949	5.1428	4.7050	4.6481	2.4447	3.1095		1.7800	1.7807
H11	4.5105	3.2293	2.1487	1.0987	5.3583	5.3602	4.6762	3.5185	2.5670	1.7800		1.7684
H12	4.5053	3.2304	2.1530	1.0986	5.8835	5.1124	4.6388	3.5231	2.5760	1.7807	1.7684

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	123.032	C1	C2	H8	116.454
C2	C1	Cl5	109.486	C2	C1	H6	114.007
C2	C1	H7	113.618	C2	C3	C4	124.571
C2	C3	H9	119.169	C3	C2	H8	120.514
C3	C4	H10	111.277	C3	C4	H11	110.439
C3	C4	H12	110.786	C4	C3	H9	116.260
Cl5	C1	H6	102.623	Cl5	C1	H7	104.452
H6	C1	H7	111.588	H10	C4	H11	108.476
H10	C4	H12	108.546	H11	C4	H12	107.188

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.605
2	C	-0.172
3	C	-0.170
4	C	-0.669
5	Cl	-0.083
6	H	0.283
7	H	0.274
8	H	0.229
9	H	0.217
10	H	0.227
11	H	0.237
12	H	0.232

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

	x	y	z	Total
	2.902	1.586	0.042	3.308
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.293	-3.160	-0.987
y	-3.160	-38.101	-0.809
z	-0.987	-0.809	-36.623

Traceless
	x	y	z
x	-2.931	-3.160	-0.987
y	-3.160	0.357	-0.809
z	-0.987	-0.809	2.574

Polar
3z²-r²	5.148
x²-y²	-2.192
xy	-3.160
xz	-0.987
yz	-0.809

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

	x	y	z
x	11.489	0.390	-0.860
y	0.390	5.531	-0.218
z	-0.860	-0.218	5.808

<r²> (average value of r²) Å²

<r²>	233.775
(<r²>)^1/2	15.290

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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