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 PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-616.488709
Energy at 298.15K	-616.495675
HF Energy	-616.488709
Nuclear repulsion energy	204.872002

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 PBEPBEultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3041	8.19
2	A'	3036	3002	12.05
3	A'	3034	3000	14.91
4	A'	2980	2947	17.34
5	A'	2952	2919	28.53
6	A'	1693	1674	0.62
7	A'	1438	1422	13.93
8	A'	1414	1398	2.92
9	A'	1357	1342	2.82
10	A'	1285	1271	0.20
11	A'	1272	1258	24.91
12	A'	1244	1230	9.88
13	A'	1094	1082	0.88
14	A'	1020	1008	13.56
15	A'	886	876	12.01
16	A'	693	685	18.79
17	A'	569	562	4.83
18	A'	325	321	1.17
19	A'	163	161	0.75
20	A"	3018	2984	2.38
21	A"	3000	2966	13.07
22	A"	1424	1408	7.18
23	A"	1151	1138	2.25
24	A"	1028	1017	0.57
25	A"	953	942	34.35
26	A"	911	901	0.57
27	A"	706	698	0.56
28	A"	235	233	3.94
29	A"	202	200	2.82
30	A"	118	117	0.90

Unscaled Zero Point Vibrational Energy (zpe) 21137.5 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 20900.8 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.34778	0.05993	0.05212

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.313	0.305	0.000
C2	0.000	1.019	0.000
C3	1.223	0.482	0.000
C4	2.498	1.264	0.000
Cl5	-1.198	-1.497	0.000
H6	-1.906	0.569	0.887
H7	-1.906	0.569	-0.887
H8	-0.109	2.111	0.000
H9	1.309	-0.609	0.000
H10	2.316	2.347	0.000
H11	3.112	1.018	0.881
H12	3.112	1.018	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4948	2.5422	3.9305	1.8057	1.0991	1.0991	2.1706	2.7773	4.1643	4.5679	4.5679
C2	1.4948		1.3353	2.5104	2.7865	2.1503	2.1503	1.0974	2.0887	2.6698	3.2341	3.2341
C3	2.5422	1.3353		1.4962	3.1269	3.2535	3.2535	2.1038	1.0941	2.1617	2.1523	2.1523
C4	3.9305	2.5104	1.4962		4.6138	4.5467	4.5467	2.7415	2.2180	1.0985	1.1014	1.1014
Cl5	1.8057	2.7865	3.1269	4.6138		2.3567	2.3567	3.7686	2.6603	5.2082	5.0674	5.0674
H6	1.0991	2.1503	3.2535	4.5467	2.3567		1.7743	2.5291	3.5373	4.6666	5.0380	5.3394
H7	1.0991	2.1503	3.2535	4.5467	2.3567	1.7743		2.5291	3.5373	4.6666	5.3394	5.0380
H8	2.1706	1.0974	2.1038	2.7415	3.7686	2.5291	2.5291		3.0670	2.4363	3.5132	3.5132
H9	2.7773	2.0887	1.0941	2.2180	2.6603	3.5373	3.5373	3.0670		3.1223	2.5830	2.5830
H10	4.1643	2.6698	2.1617	1.0985	5.2082	4.6666	4.6666	2.4363	3.1223		1.7820	1.7820
H11	4.5679	3.2341	2.1523	1.1014	5.0674	5.0380	5.3394	3.5132	2.5830	1.7820		1.7629
H12	4.5679	3.2341	2.1523	1.1014	5.0674	5.3394	5.0380	3.5132	2.5830	1.7820	1.7629

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	127.778	C1	C2	H8	112.825
C2	C1	Cl5	114.867	C2	C1	H6	111.075
C2	C1	H7	111.075	C2	C3	C4	124.802
C2	C3	H9	118.242	C3	C2	H8	119.397
C3	C4	H10	111.935	C3	C4	H11	110.992
C3	C4	H12	110.992	C4	C3	H9	116.956
Cl5	C1	H6	105.873	Cl5	C1	H7	105.873
H6	C1	H7	107.645	H10	C4	H11	108.196
H10	C4	H12	108.196	H11	C4	H12	106.308

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.063
2	C	-0.368
3	C	-0.281
4	C	-0.633
5	Cl	-0.281
6	H	0.188
7	H	0.188
8	H	0.229
9	H	0.384
10	H	0.234
11	H	0.202
12	H	0.202

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

	x	y	z	Total
	0.352	1.903	0.000	1.936
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.107	-2.487	0.000
y	-2.487	-38.995	0.000
z	0.000	0.000	-39.827

Traceless
	x	y	z
x	3.304	-2.487	0.000
y	-2.487	-1.028	0.000
z	0.000	0.000	-2.276

Polar
3z²-r²	-4.552
x²-y²	2.887
xy	-2.487
xz	0.000
yz	0.000

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

	x	y	z
x	12.576	0.912	0.000
y	0.912	10.600	0.000
z	0.000	0.000	7.710

<r²> (average value of r²) Å²

<r²>	210.871
(<r²>)^1/2	14.521

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-616.490972
Energy at 298.15K	-616.497887
HF Energy	-616.490972
Nuclear repulsion energy	200.420062

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 PBEPBEultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3041	15.67
2	A	3060	3025	3.73
3	A	3052	3018	22.03
4	A	3035	3001	1.16
5	A	3007	2973	12.38
6	A	3001	2967	11.36
7	A	2953	2920	22.43
8	A	1675	1656	16.75
9	A	1435	1419	17.28
10	A	1426	1410	3.27
11	A	1423	1407	8.38
12	A	1356	1341	3.06
13	A	1294	1279	1.62
14	A	1285	1270	0.47
15	A	1217	1203	34.62
16	A	1162	1149	4.23
17	A	1082	1070	0.60
18	A	1077	1065	1.79
19	A	1026	1014	0.93
20	A	961	950	35.71
21	A	920	909	13.39
22	A	862	852	3.78
23	A	775	766	10.27
24	A	648	641	66.54
25	A	480	474	1.28
26	A	340	336	5.83
27	A	269	266	2.07
28	A	208	206	1.32
29	A	153	152	2.72
30	A	89	88	0.40

Unscaled Zero Point Vibrational Energy (zpe) 21171.6 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 20934.5 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.48055	0.04882	0.04704

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.769	0.841	0.090
C2	0.520	0.205	0.455
C3	1.601	0.218	-0.337
C4	2.925	-0.387	-0.000
Cl5	-2.102	-0.407	-0.094
H6	-1.140	1.521	0.866
H7	-0.714	1.368	-0.869
H8	0.563	-0.291	1.430
H9	1.523	0.710	-1.314
H10	2.915	-0.862	0.990
H11	3.210	-1.147	-0.746
H12	3.723	0.372	-0.012

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4836	2.4874	3.8941	1.8356	1.0963	1.0955	2.2024	2.6905	4.1577	4.5256	4.5179
C2	1.4836		1.3396	2.5180	2.7487	2.1583	2.1520	1.0945	2.0946	2.6758	3.2405	3.2409
C3	2.4874	1.3396		1.4942	3.7635	3.2644	2.6396	2.1114	1.0964	2.1572	2.1488	2.1525
C4	3.8941	2.5180	1.4942		5.0285	4.5734	4.1330	2.7634	2.2124	1.0979	1.1016	1.1015
Cl5	1.8356	2.7487	3.7635	5.0285		2.3593	2.3834	3.0722	3.9845	5.1536	5.4029	5.8780
H6	1.0963	2.1583	3.2644	4.5734	2.3593		1.7920	2.5498	3.5349	4.7055	5.3510	5.0734
H7	1.0955	2.1520	2.6396	4.1330	2.3834	1.7920		3.1093	2.3740	4.6480	4.6627	4.6280
H8	2.2024	1.0945	2.1114	2.7634	3.0722	2.5498	3.1093		3.0740	2.4609	3.5317	3.5365
H9	2.6905	2.0946	1.0964	2.2124	3.9845	3.5349	2.3740	3.0740		3.1168	2.5721	2.5789
H10	4.1577	2.6758	2.1572	1.0979	5.1536	4.7055	4.6480	2.4609	3.1168		1.7828	1.7827
H11	4.5256	3.2405	2.1488	1.1016	5.4029	5.3510	4.6627	3.5317	2.5721	1.7828		1.7629
H12	4.5179	3.2409	2.1525	1.1015	5.8780	5.0734	4.6280	3.5365	2.5789	1.7827	1.7629

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	123.460	C1	C2	H8	116.550
C2	C1	Cl5	111.372	C2	C1	H6	112.698
C2	C1	H7	112.235	C2	C3	C4	125.289
C2	C3	H9	118.254	C3	C2	H8	119.990
C3	C4	H10	111.739	C3	C4	H11	110.845
C3	C4	H12	111.145	C4	C3	H9	116.457
Cl5	C1	H6	104.314	Cl5	C1	H7	106.040
H6	C1	H7	109.691	H10	C4	H11	108.298
H10	C4	H12	108.299	H11	C4	H12	106.308

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.160
2	C	-0.247
3	C	-0.327
4	C	-0.594
5	Cl	-0.277
6	H	0.176
7	H	0.228
8	H	0.291
9	H	0.271
10	H	0.239
11	H	0.201
12	H	0.198

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

	x	y	z	Total
	2.287	1.130	0.098	2.552
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.030	-2.042	-0.957
y	-2.042	-38.442	-0.706
z	-0.957	-0.706	-37.679

Traceless
	x	y	z
x	-1.969	-2.042	-0.957
y	-2.042	0.412	-0.706
z	-0.957	-0.706	1.558

Polar
3z²-r²	3.115
x²-y²	-1.587
xy	-2.042
xz	-0.957
yz	-0.706

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

	x	y	z
x	14.796	0.028	-0.624
y	0.028	8.731	-0.170
z	-0.624	-0.170	8.771

<r²> (average value of r²) Å²

<r²>	232.725
(<r²>)^1/2	15.255

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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