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/6-31G**

	hartrees
Energy at 0K	-616.495382
Energy at 298.15K	-616.502488
HF Energy	-616.495382
Nuclear repulsion energy	205.742042

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3049	8.11
2	A'	3159	3015	13.15
3	A'	3150	3006	14.59
4	A'	3087	2946	19.74
5	A'	3053	2913	26.90
6	A'	1789	1707	0.85
7	A'	1501	1432	11.62
8	A'	1481	1413	2.91
9	A'	1424	1359	3.20
10	A'	1340	1278	14.98
11	A'	1330	1270	22.39
12	A'	1307	1247	2.06
13	A'	1139	1087	0.17
14	A'	1063	1014	12.88
15	A'	925	883	10.79
16	A'	731	698	21.70
17	A'	594	566	4.52
18	A'	338	323	1.22
19	A'	173	165	0.85
20	A"	3138	2994	6.29
21	A"	3117	2975	17.68
22	A"	1488	1420	7.29
23	A"	1208	1153	1.98
24	A"	1071	1022	0.16
25	A"	1001	955	34.63
26	A"	956	912
27	A"	733	699	0.42
28	A"	244	233	4.36
29	A"	209	199	2.36
30	A"	120	114	1.50

Unscaled Zero Point Vibrational Energy (zpe) 22030.9 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 21024.1 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/6-31G**

A	B	C
0.35147	0.06040	0.05255

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.311	0.298	0.000
C2	0.000	1.014	0.000
C3	1.218	0.478	0.000
C4	2.488	1.263	0.000
Cl5	-1.192	-1.490	0.000
H6	-1.900	0.566	0.883
H7	-1.900	0.566	-0.883
H8	-0.109	2.100	0.000
H9	1.308	-0.607	0.000
H10	2.301	2.340	0.000
H11	3.098	1.023	0.879
H12	3.098	1.023	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4936	2.5349	3.9196	1.7924	1.0943	1.0943	2.1658	2.7711	4.1493	4.5540	4.5540
C2	1.4936		1.3302	2.5005	2.7734	2.1424	2.1424	1.0917	2.0829	2.6560	3.2206	3.2206
C3	2.5349	1.3302		1.4933	3.1114	3.2414	3.2414	2.0955	1.0889	2.1544	2.1462	2.1462
C4	3.9196	2.5005	1.4933		4.5959	4.5300	4.5300	2.7290	2.2109	1.0937	1.0964	1.0964
Cl5	1.7924	2.7734	3.1114	4.5959		2.3467	2.3467	3.7500	2.6517	5.1841	5.0493	5.0493
H6	1.0943	2.1424	3.2414	4.5300	2.3467		1.7651	2.5179	3.5281	4.6452	5.0193	5.3193
H7	1.0943	2.1424	3.2414	4.5300	2.3467	1.7651		2.5179	3.5281	4.6452	5.3193	5.0193
H8	2.1658	1.0917	2.0955	2.7290	3.7500	2.5179	2.5179		3.0557	2.4223	3.4960	3.4960
H9	2.7711	2.0829	1.0889	2.2109	2.6517	3.5281	3.5281	3.0557		3.1100	2.5754	2.5754
H10	4.1493	2.6560	2.1544	1.0937	5.1841	4.6452	4.6452	2.4223	3.1100		1.7731	1.7731
H11	4.5540	3.2206	2.1462	1.0964	5.0493	5.0193	5.3193	3.4960	2.5754	1.7731		1.7573
H12	4.5540	3.2206	2.1462	1.0964	5.0493	5.3193	5.0193	3.4960	2.5754	1.7731	1.7573

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	127.619	C1	C2	H8	112.885
C2	C1	Cl5	114.830	C2	C1	H6	110.817
C2	C1	H7	110.817	C2	C3	C4	124.553
C2	C3	H9	118.523	C3	C2	H8	119.496
C3	C4	H10	111.850	C3	C4	H11	111.013
C3	C4	H12	111.013	C4	C3	H9	116.925
Cl5	C1	H6	106.240	Cl5	C1	H7	106.240
H6	C1	H7	107.501	H10	C4	H11	108.114
H10	C4	H12	108.114	H11	C4	H12	106.525

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.388
2	C	-0.101
3	C	-0.074
4	C	-0.432
5	Cl	-0.070
6	H	0.188
7	H	0.188
8	H	0.123
9	H	0.140
10	H	0.134
11	H	0.147
12	H	0.147

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

	x	y	z	Total
	0.340	2.000	0.000	2.028
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.041	-2.560	0.000
y	-2.560	-38.164	0.000
z	0.000	0.000	-39.013

Traceless
	x	y	z
x	3.547	-2.560	0.000
y	-2.560	-1.137	0.000
z	0.000	0.000	-2.410

Polar
3z²-r²	-4.821
x²-y²	3.123
xy	-2.560
xz	0.000
yz	0.000

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

	x	y	z
x	9.863	0.415	0.000
y	0.415	8.387	0.000
z	0.000	0.000	4.931

<r²> (average value of r²) Å²

<r²>	208.793
(<r²>)^1/2	14.450

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-616.497221
Energy at 298.15K	-616.504274
HF Energy	-616.497221
Nuclear repulsion energy	201.278616

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3046	16.90
2	A	3175	3030	1.69
3	A	3168	3023	27.09
4	A	3152	3008	1.82
5	A	3119	2976	15.17
6	A	3110	2968	16.67
7	A	3055	2915	22.57
8	A	1771	1690	13.86
9	A	1499	1430	14.28
10	A	1489	1421	2.91
11	A	1487	1419	8.69
12	A	1422	1357	2.37
13	A	1347	1286	6.57
14	A	1335	1274	1.39
15	A	1286	1228	41.27
16	A	1213	1158	3.21
17	A	1133	1081	0.72
18	A	1118	1067	2.36
19	A	1069	1020	0.42
20	A	1009	963	32.27
21	A	956	913	12.67
22	A	899	858	2.93
23	A	806	770	15.00
24	A	701	669	62.94
25	A	495	472	1.75
26	A	357	341	4.52
27	A	278	266	2.23
28	A	215	205	1.18
29	A	160	153	2.60
30	A	89	85	0.33

Unscaled Zero Point Vibrational Energy (zpe) 22052.9 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 21045.1 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/6-31G**

A	B	C
0.49489	0.04896	0.04724

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	0.821	0.112
C2	0.519	0.172	0.452
C3	1.600	0.233	-0.327
C4	2.922	-0.380	-0.010
Cl5	-2.100	-0.395	-0.103
H6	-1.122	1.485	0.905
H7	-0.709	1.382	-0.822
H8	0.556	-0.370	1.397
H9	1.529	0.771	-1.274
H10	2.904	-0.902	0.950
H11	3.216	-1.098	-0.785
H12	3.712	0.379	0.028

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4846	2.4823	3.8861	1.8139	1.0923	1.0913	2.1982	2.6861	4.1455	4.5152	4.5059
C2	1.4846		1.3338	2.5084	2.7367	2.1502	2.1444	1.0892	2.0877	2.6626	3.2270	3.2274
C3	2.4823	1.3338		1.4919	3.7592	3.2393	2.6261	2.1034	1.0913	2.1502	2.1432	2.1467
C4	3.8861	2.5084	1.4919		5.0229	4.5464	4.1173	2.7525	2.2057	1.0931	1.0964	1.0964
Cl5	1.8139	2.7367	3.7592	5.0229		2.3475	2.3688	3.0504	3.9873	5.1388	5.4049	5.8645
H6	1.0923	2.1502	3.2393	4.5464	2.3475		1.7790	2.5489	3.5050	4.6808	5.3238	5.0354
H7	1.0913	2.1444	2.6261	4.1173	2.3688	1.7790		3.0973	2.3635	4.6279	4.6432	4.6122
H8	2.1982	1.0892	2.1034	2.7525	3.0504	2.5489	3.0973		3.0627	2.4487	3.5159	3.5204
H9	2.6861	2.0877	1.0913	2.2057	3.9873	3.5050	2.3635	3.0627		3.1049	2.5652	2.5717
H10	4.1455	2.6626	2.1502	1.0931	5.1388	4.6808	4.6279	2.4487	3.1049		1.7736	1.7738
H11	4.5152	3.2270	2.1432	1.0964	5.4049	5.3238	4.6432	3.5159	2.5652	1.7736		1.7578
H12	4.5059	3.2274	2.1467	1.0964	5.8645	5.0354	4.6122	3.5204	2.5717	1.7738	1.7578

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	123.381	C1	C2	H8	116.472
C2	C1	Cl5	111.740	C2	C1	H6	112.210
C2	C1	H7	111.801	C2	C3	C4	125.083
C2	C3	H9	118.500	C3	C2	H8	120.146
C3	C4	H10	111.637	C3	C4	H11	110.869
C3	C4	H12	111.151	C4	C3	H9	116.417
Cl5	C1	H6	105.022	Cl5	C1	H7	106.584
H6	C1	H7	109.112	H10	C4	H11	108.199
H10	C4	H12	108.219	H11	C4	H12	106.570

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.393
2	C	-0.068
3	C	-0.081
4	C	-0.430
5	Cl	-0.086
6	H	0.189
7	H	0.180
8	H	0.130
9	H	0.120
10	H	0.142
11	H	0.151
12	H	0.147

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

	x	y	z	Total
	2.316	1.248	0.155	2.636
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.274	-2.052	-1.022
y	-2.052	-37.424	-0.838
z	-1.022	-0.838	-36.821

Traceless
	x	y	z
x	-2.152	-2.052	-1.022
y	-2.052	0.623	-0.838
z	-1.022	-0.838	1.528

Polar
3z²-r²	3.057
x²-y²	-1.850
xy	-2.052
xz	-1.022
yz	-0.838

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

	x	y	z
x	11.554	0.223	-0.838
y	0.223	6.110	-0.367
z	-0.838	-0.367	6.406

<r²> (average value of r²) Å²

<r²>	231.131
(<r²>)^1/2	15.203

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

using model chemistry: HSEh1PBE/6-31G**

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/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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