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 HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-616.579251
Energy at 298.15K	-616.586401
HF Energy	-616.579251
Nuclear repulsion energy	206.484367

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3047	7.10
2	A'	3133	3011	13.21
3	A'	3122	3001	14.84
4	A'	3071	2952	17.16
5	A'	3036	2918	26.08
6	A'	1769	1700	0.80
7	A'	1485	1427	13.89
8	A'	1467	1410	3.18
9	A'	1409	1355	3.47
10	A'	1333	1282	1.59
11	A'	1323	1272	25.84
12	A'	1298	1247	6.08
13	A'	1132	1088	0.45
14	A'	1057	1016	13.82
15	A'	919	883	10.79
16	A'	729	700	18.98
17	A'	592	569	4.10
18	A'	337	324	1.14
19	A'	172	165	0.73
20	A"	3113	2992	3.72
21	A"	3090	2969	15.18
22	A"	1473	1415	7.45
23	A"	1200	1153	2.17
24	A"	1071	1029	0.77
25	A"	998	959	35.97
26	A"	953	916	0.03
27	A"	740	711	0.46
28	A"	247	237	4.31
29	A"	211	203	2.39
30	A"	128	123	1.05

Unscaled Zero Point Vibrational Energy (zpe) 21888.8 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 21037.3 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 HSEh1PBE/cc-pVTZ

A	B	C
0.35280	0.06094	0.05298

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.308	0.300	0.000
C2	0.000	1.012	0.000
C3	1.210	0.476	0.000
C4	2.481	1.252	0.000
Cl5	-1.187	-1.483	0.000
H6	-1.894	0.565	0.881
H7	-1.894	0.565	-0.881
H8	-0.105	2.096	0.000
H9	1.295	-0.607	0.000
H10	2.299	2.328	0.000
H11	3.088	1.008	0.876
H12	3.088	1.008	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4888	2.5241	3.9067	1.7870	1.0909	1.0909	2.1616	2.7565	4.1377	4.5381	4.5381
C2	1.4888		1.3241	2.4930	2.7629	2.1364	2.1364	1.0891	2.0736	2.6491	3.2104	3.2104
C3	2.5241	1.3241		1.4894	3.0958	3.2287	3.2287	2.0871	1.0860	2.1486	2.1397	2.1397
C4	3.9067	2.4930	1.4894		4.5759	4.5162	4.5162	2.7202	2.2055	1.0908	1.0936	1.0936
Cl5	1.7870	2.7629	3.0958	4.5759		2.3386	2.3386	3.7390	2.6324	5.1649	5.0254	5.0254
H6	1.0909	2.1364	3.2287	4.5162	2.3386		1.7611	2.5146	3.5106	4.6336	5.0027	5.3021
H7	1.0909	2.1364	3.2287	4.5162	2.3386	1.7611		2.5146	3.5106	4.6336	5.3021	5.0027
H8	2.1616	1.0891	2.0871	2.7202	3.7390	2.5146	2.5146		3.0443	2.4151	3.4853	3.4853
H9	2.7565	2.0736	1.0860	2.2055	2.6324	3.5106	3.5106	3.0443		3.1019	2.5677	2.5677
H10	4.1377	2.6491	2.1486	1.0908	5.1649	4.6336	4.6336	2.4151	3.1019		1.7696	1.7696
H11	4.5381	3.2104	2.1397	1.0936	5.0254	5.0027	5.3021	3.4853	2.5677	1.7696		1.7524
H12	4.5381	3.2104	2.1397	1.0936	5.0254	5.3021	5.0027	3.4853	2.5677	1.7696	1.7524

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	127.529	C1	C2	H8	113.052
C2	C1	Cl5	114.706	C2	C1	H6	110.883
C2	C1	H7	110.883	C2	C3	C4	124.661
C2	C3	H9	118.386	C3	C2	H8	119.420
C3	C4	H10	111.827	C3	C4	H11	110.937
C3	C4	H12	110.937	C4	C3	H9	116.953
Cl5	C1	H6	106.168	Cl5	C1	H7	106.168
H6	C1	H7	107.643	H10	C4	H11	108.218
H10	C4	H12	108.218	H11	C4	H12	106.498

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.047
2	C	-0.196
3	C	-0.093
4	C	-0.263
5	Cl	-0.175
6	H	0.118
7	H	0.118
8	H	0.115
9	H	0.125
10	H	0.091
11	H	0.103
12	H	0.103

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

	x	y	z	Total
	0.308	1.893	0.000	1.918
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.575	-2.507	0.000
y	-2.507	-38.453	0.000
z	0.000	0.000	-39.335

Traceless
	x	y	z
x	3.319	-2.507	0.000
y	-2.507	-0.998	0.000
z	0.000	0.000	-2.321

Polar
3z²-r²	-4.643
x²-y²	2.878
xy	-2.507
xz	0.000
yz	0.000

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

	x	y	z
x	11.121	0.600	0.000
y	0.600	9.422	0.000
z	0.000	0.000	6.149

<r²> (average value of r²) Å²

<r²>	207.553
(<r²>)^1/2	14.407

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-616.580974
Energy at 298.15K	-616.588053
HF Energy	-616.580974
Nuclear repulsion energy	201.999566

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3043	16.03
2	A	3149	3027	1.57
3	A	3143	3021	22.98
4	A	3125	3003	2.51
5	A	3093	2972	13.05
6	A	3091	2970	14.70
7	A	3037	2919	21.81
8	A	1752	1684	13.09
9	A	1484	1426	16.54
10	A	1476	1419	3.57
11	A	1471	1414	8.51
12	A	1407	1353	2.96
13	A	1339	1287	2.95
14	A	1331	1279	0.82
15	A	1271	1222	34.34
16	A	1205	1158	2.85
17	A	1123	1080	0.70
18	A	1111	1068	1.58
19	A	1068	1026	0.87
20	A	1003	964	37.23
21	A	952	915	11.91
22	A	897	862	3.01
23	A	808	777	12.88
24	A	701	674	56.54
25	A	493	474	1.44
26	A	357	343	4.04
27	A	278	267	2.30
28	A	216	208	1.04
29	A	160	154	2.63
30	A	90	87	0.34

Unscaled Zero Point Vibrational Energy (zpe) 21898.0 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 21046.1 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 HSEh1PBE/cc-pVTZ

A	B	C
0.49490	0.04942	0.04764

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	0.823	0.112
C2	0.515	0.173	0.450
C3	1.593	0.238	-0.323
C4	2.909	-0.383	-0.011
Cl5	-2.089	-0.397	-0.104
H6	-1.123	1.479	0.906
H7	-0.711	1.383	-0.818
H8	0.548	-0.378	1.386
H9	1.525	0.784	-1.262
H10	2.888	-0.912	0.942
H11	3.199	-1.092	-0.791
H12	3.700	0.372	0.033

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4801	2.4739	3.8746	1.8088	1.0889	1.0877	2.1914	2.6759	4.1332	4.4994	4.4939
C2	1.4801		1.3276	2.5004	2.7226	2.1450	2.1388	1.0866	2.0788	2.6547	3.2159	3.2177
C3	2.4739	1.3276		1.4881	3.7428	3.2297	2.6199	2.0954	1.0884	2.1442	2.1372	2.1405
C4	3.8746	2.5004	1.4881		4.9992	4.5354	4.1077	2.7436	2.2005	1.0903	1.0936	1.0936
Cl5	1.8088	2.7226	3.7428	4.9992		2.3395	2.3612	3.0287	3.9744	5.1117	5.3778	5.8410
H6	1.0889	2.1450	3.2297	4.5354	2.3395		1.7762	2.5438	3.4924	4.6698	5.3082	5.0249
H7	1.0877	2.1388	2.6199	4.1077	2.3612	1.7762		3.0889	2.3565	4.6166	4.6273	4.6040
H8	2.1914	1.0866	2.0954	2.7436	3.0287	2.5438	3.0889		3.0518	2.4408	3.5040	3.5109
H9	2.6759	2.0788	1.0884	2.2005	3.9744	3.4924	2.3565	3.0518		3.0967	2.5584	2.5639
H10	4.1332	2.6547	2.1442	1.0903	5.1117	4.6698	4.6166	2.4408	3.0967		1.7702	1.7702
H11	4.4994	3.2159	2.1372	1.0936	5.3778	5.3082	4.6273	3.5040	2.5584	1.7702		1.7530
H12	4.4939	3.2177	2.1405	1.0936	5.8410	5.0249	4.6040	3.5109	2.5639	1.7702	1.7530

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	123.468	C1	C2	H8	116.418
C2	C1	Cl5	111.361	C2	C1	H6	112.331
C2	C1	H7	111.897	C2	C3	C4	125.154
C2	C3	H9	118.396	C3	C2	H8	120.114
C3	C4	H10	111.595	C3	C4	H11	110.820
C3	C4	H12	111.088	C4	C3	H9	116.450
Cl5	C1	H6	104.944	Cl5	C1	H7	106.546
H6	C1	H7	109.381	H10	C4	H11	108.301
H10	C4	H12	108.308	H11	C4	H12	106.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.106
2	C	-0.130
3	C	-0.107
4	C	-0.261
5	Cl	-0.177
6	H	0.127
7	H	0.117
8	H	0.122
9	H	0.111
10	H	0.098
11	H	0.105
12	H	0.102

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

	x	y	z	Total
	2.170	1.148	0.138	2.459
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.561	-1.925	-1.030
y	-1.925	-37.816	-0.832
z	-1.030	-0.832	-37.198

Traceless
	x	y	z
x	-2.054	-1.925	-1.030
y	-1.925	0.564	-0.832
z	-1.030	-0.832	1.491

Polar
3z²-r²	2.981
x²-y²	-1.746
xy	-1.925
xz	-1.030
yz	-0.832

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

	x	y	z
x	12.856	0.189	-0.712
y	0.189	7.347	-0.266
z	-0.712	-0.266	7.366

<r²> (average value of r²) Å²

<r²>	229.639
(<r²>)^1/2	15.154

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

using model chemistry: HSEh1PBE/cc-pVTZ

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: HSEh1PBE/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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