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/6-311G*

	hartrees
Energy at 0K	-616.542886
Energy at 298.15K	-616.549996
HF Energy	-616.542886
Nuclear repulsion energy	205.901511

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3049	11.24
2	A'	3137	3011	19.69
3	A'	3128	3002	17.65
4	A'	3083	2958	22.25
5	A'	3042	2919	31.11
6	A'	1778	1707	0.94
7	A'	1508	1447	15.80
8	A'	1484	1424	3.56
9	A'	1427	1369	5.15
10	A'	1351	1297	19.72
11	A'	1339	1284	16.91
12	A'	1314	1261	1.35
13	A'	1139	1093	0.21
14	A'	1064	1021	12.45
15	A'	925	888	11.18
16	A'	727	698	23.79
17	A'	593	569	5.01
18	A'	338	325	1.11
19	A'	174	167	0.72
20	A"	3128	3002	7.91
21	A"	3097	2972	22.09
22	A"	1495	1435	10.06
23	A"	1222	1172	4.47
24	A"	1074	1031	0.36
25	A"	995	955	45.62
26	A"	959	920	0.00
27	A"	732	703	0.51
28	A"	243	233	5.42
29	A"	206	198	2.18
30	A"	119	114	1.42

Unscaled Zero Point Vibrational Energy (zpe) 21999.8 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 21111.0 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 HSEh1PBE/6-311G*

A	B	C
0.35263	0.06044	0.05260

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

Geometric Data calculated at HSEh1PBE/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	1.012	0.000
C3	1.216	0.481	0.000
C4	2.484	1.266	0.000
Cl5	-1.191	-1.491	0.000
H6	-1.897	0.563	0.881
H7	-1.897	0.563	-0.881
H8	-0.111	2.097	0.000
H9	1.313	-0.603	0.000
H10	2.299	2.343	0.000
H11	3.095	1.027	0.877
H12	3.095	1.027	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4911	2.5318	3.9150	1.7927	1.0923	1.0923	2.1622	2.7721	4.1478	4.5493	4.5493
C2	1.4911		1.3269	2.4973	2.7717	2.1394	2.1394	1.0916	2.0810	2.6570	3.2169	3.2169
C3	2.5318	1.3269		1.4917	3.1116	3.2366	3.2366	2.0917	1.0882	2.1545	2.1443	2.1443
C4	3.9150	2.4973	1.4917		4.5946	4.5241	4.5241	2.7252	2.2063	1.0927	1.0954	1.0954
Cl5	1.7927	2.7717	3.1116	4.5946		2.3442	2.3442	3.7477	2.6563	5.1849	5.0477	5.0477
H6	1.0923	2.1394	3.2366	4.5241	2.3442		1.7630	2.5143	3.5269	4.6428	5.0134	5.3130
H7	1.0923	2.1394	3.2366	4.5241	2.3442	1.7630		2.5143	3.5269	4.6428	5.3130	5.0134
H8	2.1622	1.0916	2.0917	2.7252	3.7477	2.5143	2.5143		3.0530	2.4228	3.4918	3.4918
H9	2.7721	2.0810	1.0882	2.2063	2.6563	3.5269	3.5269	3.0530		3.1072	2.5699	2.5699
H10	4.1478	2.6570	2.1545	1.0927	5.1849	4.6428	4.6428	2.4228	3.1072		1.7704	1.7704
H11	4.5493	3.2169	2.1443	1.0954	5.0477	5.0134	5.3130	3.4918	2.5699	1.7704		1.7549
H12	4.5493	3.2169	2.1443	1.0954	5.0477	5.3130	5.0134	3.4918	2.5699	1.7704	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	127.805	C1	C2	H8	112.776
C2	C1	Cl5	114.833	C2	C1	H6	110.868
C2	C1	H7	110.868	C2	C3	C4	124.643
C2	C3	H9	118.672	C3	C2	H8	119.419
C3	C4	H10	112.028	C3	C4	H11	111.038
C3	C4	H12	111.038	C4	C3	H9	116.685
Cl5	C1	H6	106.135	Cl5	C1	H7	106.135
H6	C1	H7	107.603	H10	C4	H11	108.023
H10	C4	H12	108.023	H11	C4	H12	106.460

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.526
2	C	-0.210
3	C	-0.171
4	C	-0.694
5	Cl	-0.100
6	H	0.278
7	H	0.278
8	H	0.209
9	H	0.237
10	H	0.227
11	H	0.237
12	H	0.237

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

	x	y	z	Total
	0.394	2.055	0.000	2.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.888	-2.770	0.000
y	-2.770	-38.818	0.000
z	0.000	0.000	-39.877

Traceless
	x	y	z
x	3.460	-2.770	0.000
y	-2.770	-0.936	0.000
z	0.000	0.000	-2.524

Polar
3z²-r²	-5.048
x²-y²	2.931
xy	-2.770
xz	0.000
yz	0.000

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

	x	y	z
x	10.321	0.485	0.000
y	0.485	8.909	0.000
z	0.000	0.000	5.201

<r²> (average value of r²) Å²

<r²>	209.096
(<r²>)^1/2	14.460

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-616.545139
Energy at 298.15K	-616.552197
HF Energy	-616.545139
Nuclear repulsion energy	201.572929

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3048	22.56
2	A	3160	3033	4.16
3	A	3148	3021	31.58
4	A	3130	3004	2.77
5	A	3106	2980	20.34
6	A	3098	2973	19.66
7	A	3043	2920	26.29
8	A	1761	1690	15.89
9	A	1505	1444	18.95
10	A	1493	1433	10.13
11	A	1492	1432	5.57
12	A	1425	1367	3.92
13	A	1355	1301	8.25
14	A	1342	1288	1.61
15	A	1299	1247	38.65
16	A	1222	1173	3.75
17	A	1139	1093	1.02
18	A	1118	1073	2.60
19	A	1072	1029	0.51
20	A	1002	961	42.16
21	A	960	922	13.70
22	A	899	863	3.07
23	A	806	774	14.73
24	A	693	665	67.94
25	A	497	477	1.74
26	A	356	341	4.48
27	A	280	268	2.32
28	A	212	204	1.15
29	A	158	152	2.66
30	A	89	86	0.37

Unscaled Zero Point Vibrational Energy (zpe) 22019.1 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 21129.5 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 HSEh1PBE/6-311G*

A	B	C
0.48789	0.04932	0.04754

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	0.831	0.092
C2	0.518	0.199	0.453
C3	1.590	0.219	-0.335
C4	2.912	-0.383	-0.002
Cl5	-2.090	-0.404	-0.094
H6	-1.132	1.510	0.865
H7	-0.715	1.364	-0.857
H8	0.560	-0.297	1.421
H9	1.514	0.711	-1.305
H10	2.906	-0.860	0.981
H11	3.196	-1.137	-0.744
H12	3.705	0.373	-0.009

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4815	2.4774	3.8803	1.8160	1.0902	1.0893	2.1942	2.6814	4.1444	4.5076	4.5012
C2	1.4815		1.3305	2.5054	2.7327	2.1475	2.1429	1.0889	2.0843	2.6647	3.2233	3.2244
C3	2.4774	1.3305		1.4901	3.7406	3.2431	2.6261	2.1006	1.0909	2.1503	2.1413	2.1448
C4	3.8803	2.5054	1.4901		5.0032	4.5488	4.1154	2.7511	2.2025	1.0922	1.0954	1.0954
Cl5	1.8160	2.7327	3.7406	5.0032		2.3458	2.3661	3.0544	3.9620	5.1307	5.3761	5.8473
H6	1.0902	2.1475	3.2431	4.5488	2.3458		1.7775	2.5373	3.5139	4.6834	5.3225	5.0447
H7	1.0893	2.1429	2.6261	4.1154	2.3661	1.7775		3.0939	2.3649	4.6291	4.6434	4.6077
H8	2.1942	1.0889	2.1006	2.7511	3.0544	2.5373	3.0939		3.0596	2.4528	3.5136	3.5195
H9	2.6814	2.0843	1.0909	2.2025	3.9620	3.5139	2.3649	3.0596		3.1033	2.5615	2.5681
H10	4.1444	2.6647	2.1503	1.0922	5.1307	4.6834	4.6291	2.4528	3.1033		1.7708	1.7710
H11	4.5076	3.2233	2.1413	1.0954	5.3761	5.3225	4.6434	3.5136	2.5615	1.7708		1.7552
H12	4.5012	3.2244	2.1448	1.0954	5.8473	5.0447	4.6077	3.5195	2.5681	1.7710	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	123.435	C1	C2	H8	116.385
C2	C1	Cl5	111.534	C2	C1	H6	112.346
C2	C1	H7	112.033	C2	C3	C4	125.216
C2	C3	H9	118.478	C3	C2	H8	120.179
C3	C4	H10	111.840	C3	C4	H11	110.906
C3	C4	H12	111.190	C4	C3	H9	116.306
Cl5	C1	H6	104.875	Cl5	C1	H7	106.356
H6	C1	H7	109.288	H10	C4	H11	108.094
H10	C4	H12	108.112	H11	C4	H12	106.483

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.570
2	C	-0.160
3	C	-0.171
4	C	-0.695
5	Cl	-0.097
6	H	0.280
7	H	0.275
8	H	0.218
9	H	0.207
10	H	0.234
11	H	0.241
12	H	0.237

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

	x	y	z	Total
	2.370	1.266	0.116	2.689
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.165	-2.147	-1.047
y	-2.147	-38.311	-0.881
z	-1.047	-0.881	-37.347

Traceless
	x	y	z
x	-2.336	-2.147	-1.047
y	-2.147	0.445	-0.881
z	-1.047	-0.881	1.891

Polar
3z²-r²	3.781
x²-y²	-1.854
xy	-2.147
xz	-1.047
yz	-0.881

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

	x	y	z
x	12.158	0.342	-0.788
y	0.342	6.530	-0.256
z	-0.788	-0.256	6.641

<r²> (average value of r²) Å²

<r²>	230.470
(<r²>)^1/2	15.181

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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