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 mPW1PW91/6-311G**

	hartrees
Energy at 0K	-616.853575
Energy at 298.15K	-616.860687
HF Energy	-616.853575
Nuclear repulsion energy	205.938884

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3042	8.31
2	A'	3142	3006	14.38
3	A'	3132	2997	16.10
4	A'	3085	2951	19.35
5	A'	3044	2912	27.43
6	A'	1774	1697	0.99
7	A'	1493	1429	14.68
8	A'	1473	1409	3.40
9	A'	1416	1355	4.17
10	A'	1341	1283	12.08
11	A'	1330	1273	23.95
12	A'	1306	1250	1.82
13	A'	1134	1085	0.34
14	A'	1060	1014	13.08
15	A'	922	882	11.13
16	A'	726	695	23.45
17	A'	592	566	5.07
18	A'	337	322	1.19
19	A'	171	163	0.72
20	A"	3131	2996	6.03
21	A"	3101	2967	18.78
22	A"	1481	1417	9.03
23	A"	1210	1157	4.22
24	A"	1072	1026	0.69
25	A"	999	956	44.44
26	A"	955	914	0.00
27	A"	737	706	0.52
28	A"	243	233	5.27
29	A"	206	197	2.03
30	A"	117	112	1.49

Unscaled Zero Point Vibrational Energy (zpe) 21956.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 21005.6 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 mPW1PW91/6-311G**

A	B	C
0.35263	0.06045	0.05261

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.309	0.297	0.000
C2	0.000	1.013	0.000
C3	1.215	0.481	0.000
C4	2.484	1.267	0.000
Cl5	-1.190	-1.492	0.000
H6	-1.895	0.561	0.882
H7	-1.895	0.561	-0.882
H8	-0.111	2.096	0.000
H9	1.310	-0.601	0.000
H10	2.296	2.342	0.000
H11	3.092	1.027	0.877
H12	3.092	1.027	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4918	2.5312	3.9154	1.7932	1.0911	1.0911	2.1615	2.7689	4.1448	4.5466	4.5466
C2	1.4918		1.3264	2.4972	2.7728	2.1385	2.1385	1.0895	2.0784	2.6532	3.2141	3.2141
C3	2.5312	1.3264		1.4925	3.1111	3.2339	3.2339	2.0901	1.0864	2.1520	2.1422	2.1422
C4	3.9154	2.4972	1.4925		4.5949	4.5226	4.5226	2.7245	2.2067	1.0914	1.0942	1.0942
Cl5	1.7932	2.7728	3.1111	4.5949		2.3425	2.3425	3.7470	2.6540	5.1820	5.0446	5.0446
H6	1.0911	2.1385	3.2339	4.5226	2.3425		1.7643	2.5138	3.5211	4.6385	5.0085	5.3087
H7	1.0911	2.1385	3.2339	4.5226	2.3425	1.7643		2.5138	3.5211	4.6385	5.3087	5.0085
H8	2.1615	1.0895	2.0901	2.7245	3.7470	2.5138	2.5138		3.0489	2.4196	3.4891	3.4891
H9	2.7689	2.0784	1.0864	2.2067	2.6540	3.5211	3.5211	3.0489		3.1041	2.5680	2.5680
H10	4.1448	2.6532	2.1520	1.0914	5.1820	4.6385	4.6385	2.4196	3.1041		1.7705	1.7705
H11	4.5466	3.2141	2.1422	1.0942	5.0446	5.0085	5.3087	3.4891	2.5680	1.7705		1.7549
H12	4.5466	3.2141	2.1422	1.0942	5.0446	5.3087	5.0085	3.4891	2.5680	1.7705	1.7549

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	127.737	C1	C2	H8	112.795
C2	C1	Cl5	114.839	C2	C1	H6	110.819
C2	C1	H7	110.819	C2	C3	C4	124.606
C2	C3	H9	118.609	C3	C2	H8	119.468
C3	C4	H10	111.849	C3	C4	H11	110.875
C3	C4	H12	110.875	C4	C3	H9	116.785
Cl5	C1	H6	106.042	Cl5	C1	H7	106.042
H6	C1	H7	107.902	H10	C4	H11	108.209
H10	C4	H12	108.209	H11	C4	H12	106.625

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.279
2	C	-0.160
3	C	-0.145
4	C	-0.312
5	Cl	-0.122
6	H	0.186
7	H	0.186
8	H	0.117
9	H	0.141
10	H	0.119
11	H	0.134
12	H	0.134

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

	x	y	z	Total
	0.402	2.047	0.000	2.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.677	-2.711	0.000
y	-2.711	-38.714	0.000
z	0.000	0.000	-39.656

Traceless
	x	y	z
x	3.508	-2.711	0.000
y	-2.711	-1.047	0.000
z	0.000	0.000	-2.460

Polar
3z²-r²	-4.921
x²-y²	3.036
xy	-2.711
xz	0.000
yz	0.000

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

	x	y	z
x	10.370	0.496	0.000
y	0.496	8.966	0.000
z	0.000	0.000	5.276

<r²> (average value of r²) Å²

<r²>	208.913
(<r²>)^1/2	14.454

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-616.855874
Energy at 298.15K	-616.862945
HF Energy	-616.855874
Nuclear repulsion energy	201.593160

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3041	16.92
2	A	3164	3027	3.24
3	A	3152	3015	26.52
4	A	3134	2999	2.62
5	A	3107	2973	17.42
6	A	3101	2967	16.62
7	A	3045	2913	22.85
8	A	1757	1681	15.83
9	A	1492	1427	17.88
10	A	1481	1417	2.59
11	A	1481	1417	11.30
12	A	1414	1353	3.16
13	A	1346	1288	6.65
14	A	1336	1278	1.64
15	A	1289	1234	38.13
16	A	1213	1161	3.61
17	A	1132	1083	0.97
18	A	1113	1065	2.21
19	A	1070	1024	0.76
20	A	1007	964	41.36
21	A	957	915	13.73
22	A	897	858	2.80
23	A	811	776	14.01
24	A	694	664	68.42
25	A	495	474	1.70
26	A	355	340	4.40
27	A	278	266	2.30
28	A	214	204	1.17
29	A	159	152	2.61
30	A	90	86	0.36

Unscaled Zero Point Vibrational Energy (zpe) 21982.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 21030.2 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 mPW1PW91/6-311G**

A	B	C
0.48897	0.04929	0.04753

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	0.831	0.091
C2	0.520	0.198	0.454
C3	1.590	0.218	-0.335
C4	2.914	-0.383	-0.002
Cl5	-2.091	-0.403	-0.094
H6	-1.130	1.509	0.863
H7	-0.712	1.358	-0.858
H8	0.562	-0.296	1.421
H9	1.511	0.708	-1.304
H10	2.905	-0.856	0.980
H11	3.195	-1.136	-0.744
H12	3.702	0.376	-0.011

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4823	2.4762	3.8802	1.8164	1.0890	1.0879	2.1945	2.6774	4.1415	4.5046	4.4975
C2	1.4823		1.3300	2.5053	2.7348	2.1467	2.1414	1.0870	2.0818	2.6610	3.2207	3.2214
C3	2.4762	1.3300		1.4908	3.7413	3.2411	2.6220	2.0987	1.0890	2.1479	2.1391	2.1425
C4	3.8802	2.5053	1.4908		5.0057	4.5477	4.1119	2.7500	2.2026	1.0909	1.0943	1.0943
Cl5	1.8164	2.7348	3.7413	5.0057		2.3442	2.3642	3.0577	3.9593	5.1309	5.3760	5.8463
H6	1.0890	2.1467	3.2411	4.5477	2.3442		1.7784	2.5366	3.5094	4.6794	5.3187	5.0405
H7	1.0879	2.1414	2.6220	4.1119	2.3642	1.7784		3.0915	2.3585	4.6229	4.6365	4.6010
H8	2.1945	1.0870	2.0987	2.7500	3.0577	2.5366	3.0915		3.0554	2.4493	3.5108	3.5163
H9	2.6774	2.0818	1.0890	2.2026	3.9593	3.5094	2.3585	3.0554		3.1000	2.5593	2.5656
H10	4.1415	2.6610	2.1479	1.0909	5.1309	4.6794	4.6229	2.4493	3.1000		1.7709	1.7711
H11	4.5046	3.2207	2.1391	1.0943	5.3760	5.3187	4.6365	3.5108	2.5593	1.7709		1.7552
H12	4.4975	3.2214	2.1425	1.0943	5.8463	5.0405	4.6010	3.5163	2.5656	1.7711	1.7552

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	123.311	C1	C2	H8	116.491
C2	C1	Cl5	111.604	C2	C1	H6	112.300
C2	C1	H7	111.934	C2	C3	C4	125.186
C2	C3	H9	118.428	C3	C2	H8	120.198
C3	C4	H10	111.669	C3	C4	H11	110.749
C3	C4	H12	111.026	C4	C3	H9	116.386
Cl5	C1	H6	104.787	Cl5	C1	H7	106.255
H6	C1	H7	109.555	H10	C4	H11	108.279
H10	C4	H12	108.294	H11	C4	H12	106.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.326
2	C	-0.111
3	C	-0.145
4	C	-0.311
5	Cl	-0.115
6	H	0.192
7	H	0.181
8	H	0.124
9	H	0.113
10	H	0.126
11	H	0.138
12	H	0.135

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

	x	y	z	Total
	2.363	1.251	0.110	2.676
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.905	-2.142	-1.018
y	-2.142	-38.120	-0.837
z	-1.018	-0.837	-37.235

Traceless
	x	y	z
x	-2.228	-2.142	-1.018
y	-2.142	0.450	-0.837
z	-1.018	-0.837	1.777

Polar
3z²-r²	3.555
x²-y²	-1.785
xy	-2.142
xz	-1.018
yz	-0.837

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

	x	y	z
x	12.208	0.349	-0.782
y	0.349	6.598	-0.246
z	-0.782	-0.246	6.697

<r²> (average value of r²) Å²

<r²>	230.380
(<r²>)^1/2	15.178

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: mPW1PW91/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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