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 mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-616.801171
Energy at 298.15K	-616.808269
HF Energy	-616.801171
Nuclear repulsion energy	205.538149

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3046	7.63
2	A'	3161	3009	14.48
3	A'	3150	2998	16.02
4	A'	3096	2947	17.65
5	A'	3057	2909	29.82
6	A'	1776	1690	0.93
7	A'	1499	1427	15.88
8	A'	1479	1408	4.56
9	A'	1424	1355	4.62
10	A'	1344	1279	18.15
11	A'	1333	1268	19.10
12	A'	1310	1247	1.84
13	A'	1136	1081	0.34
14	A'	1062	1011	13.25
15	A'	924	879	11.47
16	A'	729	694	22.67
17	A'	593	564	4.61
18	A'	338	321	1.04
19	A'	171	163	0.88
20	A"	3147	2995	2.68
21	A"	3120	2970	14.58
22	A"	1487	1415	9.23
23	A"	1210	1152	3.69
24	A"	1073	1021	0.94
25	A"	996	948	46.63
26	A"	958	912	0.09
27	A"	736	701	0.56
28	A"	243	231	5.72
29	A"	205	195	2.48
30	A"	118	112	1.40

Unscaled Zero Point Vibrational Energy (zpe) 22035.5 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 20973.4 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 mPW1PW91/6-31+G**

A	B	C
0.35214	0.06014	0.05236

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.312	0.296	0.000
C2	0.000	1.013	0.000
C3	1.221	0.481	0.000
C4	2.491	1.270	0.000
Cl5	-1.195	-1.493	0.000
H6	-1.898	0.564	0.883
H7	-1.898	0.564	-0.883
H8	-0.112	2.098	0.000
H9	1.317	-0.603	0.000
H10	2.301	2.346	0.000
H11	3.100	1.031	0.879
H12	3.100	1.031	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4948	2.5397	3.9255	1.7933	1.0927	1.0927	2.1649	2.7782	4.1542	4.5575	4.5575
C2	1.4948		1.3321	2.5042	2.7767	2.1407	2.1407	1.0908	2.0845	2.6596	3.2217	3.2217
C3	2.5397	1.3321		1.4951	3.1201	3.2426	3.2426	2.0959	1.0878	2.1555	2.1453	2.1453
C4	3.9255	2.5042	1.4951		4.6068	4.5322	4.5322	2.7315	2.2103	1.0927	1.0952	1.0952
Cl5	1.7933	2.7767	3.1201	4.6068		2.3462	2.3462	3.7512	2.6652	5.1929	5.0582	5.0582
H6	1.0927	2.1407	3.2426	4.5322	2.3462		1.7651	2.5145	3.5320	4.6465	5.0193	5.3193
H7	1.0927	2.1407	3.2426	4.5322	2.3462	1.7651		2.5145	3.5320	4.6465	5.3193	5.0193
H8	2.1649	1.0908	2.0959	2.7315	3.7512	2.5145	2.5145		3.0556	2.4260	3.4965	3.4965
H9	2.7782	2.0845	1.0878	2.2103	2.6652	3.5320	3.5320	3.0556		3.1089	2.5724	2.5724
H10	4.1542	2.6596	2.1555	1.0927	5.1929	4.6465	4.6465	2.4260	3.1089		1.7719	1.7719
H11	4.5575	3.2217	2.1453	1.0952	5.0582	5.0193	5.3193	3.4965	2.5724	1.7719		1.7570
H12	4.5575	3.2217	2.1453	1.0952	5.0582	5.3193	5.0193	3.4965	2.5724	1.7719	1.7570

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	127.795	C1	C2	H8	112.769
C2	C1	Cl5	114.925	C2	C1	H6	110.688
C2	C1	H7	110.688	C2	C3	C4	124.591
C2	C3	H9	118.600	C3	C2	H8	119.436
C3	C4	H10	111.868	C3	C4	H11	110.888
C3	C4	H12	110.888	C4	C3	H9	116.809
Cl5	C1	H6	106.218	Cl5	C1	H7	106.218
H6	C1	H7	107.730	H10	C4	H11	108.165
H10	C4	H12	108.165	H11	C4	H12	106.667

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.799
2	C	0.280
3	C	0.007
4	C	-0.850
5	Cl	0.062
6	H	0.219
7	H	0.219
8	H	0.160
9	H	0.174
10	H	0.169
11	H	0.180
12	H	0.180

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

	x	y	z	Total
	0.346	2.041	0.000	2.070
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.546	-2.684	0.000
y	-2.684	-38.728	0.000
z	0.000	0.000	-39.781

Traceless
	x	y	z
x	3.708	-2.684	0.000
y	-2.684	-1.065	0.000
z	0.000	0.000	-2.643

Polar
3z²-r²	-5.287
x²-y²	3.182
xy	-2.684
xz	0.000
yz	0.000

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

	x	y	z
x	10.750	0.437	0.000
y	0.437	9.089	0.000
z	0.000	0.000	6.408

<r²> (average value of r²) Å²

<r²>	209.777
(<r²>)^1/2	14.484

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-616.803353
Energy at 298.15K	-616.810407
HF Energy	-616.803353
Nuclear repulsion energy	201.205197

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3042	16.02
2	A	3181	3027	1.16
3	A	3171	3018	26.13
4	A	3153	3001	2.74
5	A	3121	2970	11.98
6	A	3118	2967	15.11
7	A	3058	2910	24.98
8	A	1759	1675	15.23
9	A	1498	1425	18.67
10	A	1488	1416	3.90
11	A	1486	1415	10.88
12	A	1422	1353	3.42
13	A	1350	1285	7.93
14	A	1337	1273	1.27
15	A	1292	1229	40.34
16	A	1214	1155	3.38
17	A	1134	1079	0.69
18	A	1115	1061	2.19
19	A	1070	1019	1.21
20	A	1003	955	46.42
21	A	958	912	12.95
22	A	899	855	3.08
23	A	809	770	14.78
24	A	698	664	63.78
25	A	495	471	1.67
26	A	356	339	4.49
27	A	278	265	2.38
28	A	212	202	1.33
29	A	160	152	2.75
30	A	89	85	0.38

Unscaled Zero Point Vibrational Energy (zpe) 22058.2 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 20995.0 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 mPW1PW91/6-31+G**

A	B	C
0.49108	0.04898	0.04725

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	0.826	0.101
C2	0.519	0.186	0.454
C3	1.598	0.226	-0.332
C4	2.923	-0.382	-0.006
Cl5	-2.098	-0.400	-0.099
H6	-1.127	1.498	0.884
H7	-0.712	1.372	-0.840
H8	0.559	-0.332	1.410
H9	1.524	0.739	-1.291
H10	2.910	-0.878	0.967
H11	3.208	-1.120	-0.763
H12	3.712	0.377	0.006

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4856	2.4852	3.8908	1.8152	1.0908	1.0899	2.1985	2.6884	4.1506	4.5155	4.5096
C2	1.4856		1.3356	2.5122	2.7382	2.1490	2.1443	1.0883	2.0884	2.6668	3.2272	3.2298
C3	2.4852	1.3356		1.4934	3.7561	3.2444	2.6287	2.1040	1.0903	2.1512	2.1422	2.1459
C4	3.8908	2.5122	1.4934		5.0215	4.5531	4.1214	2.7557	2.2057	1.0922	1.0953	1.0952
Cl5	1.8152	2.7382	3.7561	5.0215		2.3476	2.3682	3.0566	3.9797	5.1425	5.3953	5.8626
H6	1.0908	2.1490	3.2444	4.5531	2.3476		1.7783	2.5438	3.5126	4.6855	5.3256	5.0445
H7	1.0899	2.1443	2.6287	4.1214	2.3682	1.7783		3.0960	2.3675	4.6315	4.6457	4.6131
H8	2.1985	1.0883	2.1040	2.7557	3.0566	2.5438	3.0960		3.0620	2.4537	3.5155	3.5234
H9	2.6884	2.0884	1.0903	2.2057	3.9797	3.5126	2.3675	3.0620		3.1042	2.5633	2.5693
H10	4.1506	2.6668	2.1512	1.0922	5.1425	4.6855	4.6315	2.4537	3.1042		1.7723	1.7726
H11	4.5155	3.2272	2.1422	1.0953	5.3953	5.3256	4.6457	3.5155	2.5633	1.7723		1.7575
H12	4.5096	3.2298	2.1459	1.0952	5.8626	5.0445	4.6131	3.5234	2.5693	1.7726	1.7575

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	123.411	C1	C2	H8	116.479
C2	C1	Cl5	111.714	C2	C1	H6	112.140
C2	C1	H7	111.809	C2	C3	C4	125.154
C2	C3	H9	118.480	C3	C2	H8	120.110
C3	C4	H10	111.665	C3	C4	H11	110.746
C3	C4	H12	111.051	C4	C3	H9	116.366
Cl5	C1	H6	105.018	Cl5	C1	H7	106.525
H6	C1	H7	109.267	H10	C4	H11	108.232
H10	C4	H12	108.259	H11	C4	H12	106.702

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.460
2	C	0.030
3	C	0.007
4	C	-0.789
5	Cl	-0.074
6	H	0.219
7	H	0.206
8	H	0.166
9	H	0.156
10	H	0.175
11	H	0.183
12	H	0.180

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

	x	y	z	Total
	2.337	1.248	0.111	2.652
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.952	-2.203	-1.074
y	-2.203	-38.166	-0.918
z	-1.074	-0.918	-37.304

Traceless
	x	y	z
x	-2.218	-2.203	-1.074
y	-2.203	0.462	-0.918
z	-1.074	-0.918	1.756

Polar
3z²-r²	3.511
x²-y²	-1.786
xy	-2.203
xz	-1.074
yz	-0.918

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

	x	y	z
x	12.706	0.247	-0.804
y	0.247	7.341	-0.134
z	-0.804	-0.134	7.478

<r²> (average value of r²) Å²

<r²>	231.537
(<r²>)^1/2	15.216

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

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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