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/aug-cc-pVDZ

	hartrees
Energy at 0K	-616.828220
Energy at 298.15K	-616.835348
HF Energy	-616.828220
Nuclear repulsion energy	205.554238

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3062	6.50
2	A'	3155	3023	13.38
3	A'	3143	3012	16.17
4	A'	3085	2956	18.10
5	A'	3046	2919	29.41
6	A'	1775	1701	0.91
7	A'	1469	1408	13.66
8	A'	1454	1393	3.18
9	A'	1397	1338	3.58
10	A'	1329	1274	0.25
11	A'	1315	1260	25.01
12	A'	1295	1241	10.26
13	A'	1134	1087	0.82
14	A'	1059	1015	13.34
15	A'	918	880	10.54
16	A'	727	697	20.00
17	A'	590	566	4.29
18	A'	338	324	1.18
19	A'	173	165	0.80
20	A"	3138	3007	2.52
21	A"	3111	2981	14.83
22	A"	1455	1394	7.35
23	A"	1190	1140	2.48
24	A"	1061	1017	1.51
25	A"	987	946	36.87
26	A"	947	908	0.05
27	A"	734	703	0.53
28	A"	246	236	4.51
29	A"	210	201	2.23
30	A"	122	117	0.99

Unscaled Zero Point Vibrational Energy (zpe) 21898.1 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 20984.9 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/aug-cc-pVDZ

A	B	C
0.34911	0.06045	0.05254

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.313	0.305	0.000
C2	0.000	1.016	0.000
C3	1.218	0.475	0.000
C4	2.493	1.254	0.000
Cl5	-1.194	-1.487	0.000
H6	-1.901	0.569	0.887
H7	-1.901	0.569	-0.887
H8	-0.106	2.106	0.000
H9	1.304	-0.613	0.000
H10	2.309	2.336	0.000
H11	3.101	1.007	0.882
H12	3.101	1.007	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4934	2.5369	3.9226	1.7963	1.0968	1.0968	2.1683	2.7731	4.1528	4.5561	4.5561
C2	1.4934		1.3325	2.5041	2.7734	2.1450	2.1450	1.0952	2.0864	2.6597	3.2241	3.2241
C3	2.5369	1.3325		1.4939	3.1094	3.2441	3.2441	2.1003	1.0920	2.1566	2.1464	2.1464
C4	3.9226	2.5041	1.4939		4.5942	4.5346	4.5346	2.7347	2.2139	1.0967	1.0993	1.0993
Cl5	1.7963	2.7734	3.1094	4.5942		2.3489	2.3489	3.7545	2.6458	5.1851	5.0445	5.0445
H6	1.0968	2.1450	3.2441	4.5346	2.3489		1.7748	2.5243	3.5291	4.6513	5.0214	5.3239
H7	1.0968	2.1450	3.2441	4.5346	2.3489	1.7748		2.5243	3.5291	4.6513	5.3239	5.0214
H8	2.1683	1.0952	2.1003	2.7347	3.7545	2.5243	2.5243		3.0627	2.4261	3.5028	3.5028
H9	2.7731	2.0864	1.0920	2.2139	2.6458	3.5291	3.5291	3.0627		3.1155	2.5758	2.5758
H10	4.1528	2.6597	2.1566	1.0967	5.1851	4.6513	4.6513	2.4261	3.1155		1.7800	1.7800
H11	4.5561	3.2241	2.1464	1.0993	5.0445	5.0214	5.3239	3.5028	2.5758	1.7800		1.7633
H12	4.5561	3.2241	2.1464	1.0993	5.0445	5.3239	5.0214	3.5028	2.5758	1.7800	1.7633

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	127.633	C1	C2	H8	112.886
C2	C1	Cl5	114.618	C2	C1	H6	110.888
C2	C1	H7	110.888	C2	C3	C4	124.646
C2	C3	H9	118.430	C3	C2	H8	119.481
C3	C4	H10	111.792	C3	C4	H11	110.806
C3	C4	H12	110.806	C4	C3	H9	116.924
Cl5	C1	H6	106.029	Cl5	C1	H7	106.029
H6	C1	H7	108.022	H10	C4	H11	108.305
H10	C4	H12	108.305	H11	C4	H12	106.642

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.255
2	C	0.915
3	C	0.542
4	C	0.015
5	Cl	-0.040
6	H	0.114
7	H	0.114
8	H	-0.640
9	H	-0.587
10	H	-0.204
11	H	0.014
12	H	0.014

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

	x	y	z	Total
	0.351	1.973	0.000	2.004
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.738	-2.626	0.000
y	-2.626	-38.611	0.000
z	0.000	0.000	-39.638

Traceless
	x	y	z
x	3.386	-2.626	0.000
y	-2.626	-0.923	0.000
z	0.000	0.000	-2.463

Polar
3z²-r²	-4.927
x²-y²	2.873
xy	-2.626
xz	0.000
yz	0.000

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

	x	y	z
x	11.851	0.735	0.000
y	0.735	10.053	0.000
z	0.000	0.000	7.361

<r²> (average value of r²) Å²

<r²>	209.221
(<r²>)^1/2	14.464

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-616.830222
Energy at 298.15K	-616.837289
HF Energy	-616.830222
Nuclear repulsion energy	201.059713

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3057	13.84
2	A	3174	3042	1.26
3	A	3166	3034	23.93
4	A	3146	3015	3.68
5	A	3111	2981	12.32
6	A	3107	2977	14.34
7	A	3046	2919	24.63
8	A	1758	1685	15.20
9	A	1468	1407	16.80
10	A	1457	1396	3.39
11	A	1454	1393	8.25
12	A	1395	1337	2.75
13	A	1335	1279	2.59
14	A	1327	1272	0.82
15	A	1259	1206	38.25
16	A	1200	1150	2.75
17	A	1119	1072	0.78
18	A	1118	1071	1.76
19	A	1058	1014	1.65
20	A	995	953	39.06
21	A	947	907	12.32
22	A	894	856	2.73
23	A	803	769	14.01
24	A	695	666	60.33
25	A	494	473	1.33
26	A	357	342	4.30
27	A	279	267	2.28
28	A	214	205	1.10
29	A	160	154	2.67
30	A	90	86	0.37

Unscaled Zero Point Vibrational Energy (zpe) 21906.1 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 20992.6 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/aug-cc-pVDZ

A	B	C
0.49033	0.04898	0.04722

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	0.828	0.113
C2	0.517	0.172	0.452
C3	1.602	0.237	-0.325
C4	2.922	-0.384	-0.010
Cl5	-2.099	-0.398	-0.105
H6	-1.127	1.484	0.914
H7	-0.713	1.388	-0.825
H8	0.549	-0.379	1.395
H9	1.534	0.785	-1.270
H10	2.899	-0.915	0.948
H11	3.213	-1.097	-0.795
H12	3.714	0.377	0.034

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4844	2.4844	3.8888	1.8196	1.0949	1.0937	2.2003	2.6890	4.1478	4.5169	4.5088
C2	1.4844		1.3360	2.5115	2.7338	2.1532	2.1489	1.0925	2.0918	2.6651	3.2300	3.2312
C3	2.4844	1.3360		1.4925	3.7609	3.2459	2.6324	2.1082	1.0945	2.1520	2.1439	2.1472
C4	3.8888	2.5115	1.4925		5.0213	4.5537	4.1245	2.7574	2.2089	1.0961	1.0994	1.0994
Cl5	1.8196	2.7338	3.7609	5.0213		2.3500	2.3722	3.0428	3.9944	5.1331	5.4014	5.8657
H6	1.0949	2.1532	3.2459	4.5537	2.3500		1.7900	2.5512	3.5131	4.6863	5.3306	5.0435
H7	1.0937	2.1489	2.6324	4.1245	2.3722	1.7900		3.1044	2.3686	4.6355	4.6459	4.6211
H8	2.2003	1.0925	2.1082	2.7574	3.0428	2.5512	3.1044		3.0701	2.4510	3.5220	3.5270
H9	2.6890	2.0918	1.0945	2.2089	3.9944	3.5131	2.3686	3.0701		3.1103	2.5664	2.5726
H10	4.1478	2.6651	2.1520	1.0961	5.1331	4.6863	4.6355	2.4510	3.1103		1.7805	1.7806
H11	4.5169	3.2300	2.1439	1.0994	5.4014	5.3306	4.6459	3.5220	2.5664	1.7805		1.7637
H12	4.5088	3.2312	2.1472	1.0994	5.8657	5.0435	4.6211	3.5270	2.5726	1.7806	1.7637

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	116.443
C2	C1	Cl5	111.265	C2	C1	H6	112.314
C2	C1	H7	112.032	C2	C3	C4	125.135
C2	C3	H9	118.441	C3	C2	H8	120.145
C3	C4	H10	111.554	C3	C4	H11	110.703
C3	C4	H12	110.965	C4	C3	H9	116.423
Cl5	C1	H6	104.724	Cl5	C1	H7	106.349
H6	C1	H7	109.748	H10	C4	H11	108.385
H10	C4	H12	108.392	H11	C4	H12	106.669

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.102
2	C	1.085
3	C	0.606
4	C	0.075
5	Cl	-0.106
6	H	-0.035
7	H	-0.153
8	H	-0.569
9	H	-0.629
10	H	-0.190
11	H	0.009
12	H	0.010

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

	x	y	z	Total
	2.280	1.177	0.138	2.569
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.900	-1.995	-1.060
y	-1.995	-38.030	-0.878
z	-1.060	-0.878	-37.386

Traceless
	x	y	z
x	-2.192	-1.995	-1.060
y	-1.995	0.613	-0.878
z	-1.060	-0.878	1.579

Polar
3z²-r²	3.158
x²-y²	-1.870
xy	-1.995
xz	-1.060
yz	-0.878

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

	x	y	z
x	13.815	0.156	-0.664
y	0.156	8.323	-0.149
z	-0.664	-0.149	8.296

<r²> (average value of r²) Å²

<r²>	231.615
(<r²>)^1/2	15.219

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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