CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	anti	¹A^'
1	2	no	gauche	¹A

Conformer 1 (anti)

Jump to S1C2

Energy calculated at B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-578.837747
Energy at 298.15K	-578.845352
Nuclear repulsion energy	158.067992

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 B3LYP/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	2997	29.34
2	A'	3072	2976	23.29
3	A'	3038	2943	10.86
4	A'	3024	2930	21.51
5	A'	1512	1465	7.11
6	A'	1495	1449	0.63
7	A'	1489	1443	1.81
8	A'	1416	1372	2.58
9	A'	1372	1329	4.56
10	A'	1285	1245	23.26
11	A'	1118	1083	0.64
12	A'	1031	999	1.63
13	A'	905	876	11.88
14	A'	725	703	39.86
15	A'	359	348	3.25
16	A'	234	226	1.93
17	A"	3127	3030	16.99
18	A"	3087	2991	34.14
19	A"	3063	2968	0.01
20	A"	1499	1452	7.54
21	A"	1323	1282	0.02
22	A"	1248	1209	0.23
23	A"	1093	1059	0.79
24	A"	874	846	0.09
25	A"	754	730	3.19
26	A"	221	214	0.01
27	A"	116	113	1.47

Unscaled Zero Point Vibrational Energy (zpe) 20785.3 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 20136.8 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 B3LYP/cc-pVQZ

A	B	C
0.87084	0.07829	0.07483

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

Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.586	0.000
C2	0.912	-0.627	0.000
C3	2.386	-0.216	0.000
Cl4	-1.751	0.115	0.000
H5	0.145	1.200	0.885
H6	0.145	1.200	-0.885
H7	0.692	-1.239	-0.875
H8	0.692	-1.239	0.875
H9	3.030	-1.095	0.000
H10	2.634	0.377	-0.881
H11	2.634	0.377	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5172	2.5167	1.8127	1.0868	1.0868	2.1392	2.1392	3.4646	2.7857	2.7857
C2	1.5172		1.5297	2.7639	2.1699	2.1699	1.0907	1.0907	2.1689	2.1795	2.1795
C3	2.5167	1.5297		4.1493	2.7943	2.7943	2.1633	2.1633	1.0895	1.0909	1.0909
Cl4	1.8127	2.7639	4.1493		2.3566	2.3566	2.9271	2.9271	4.9310	4.4802	4.4802
H5	1.0868	2.1699	2.7943	2.3566		1.7692	3.0574	2.5001	3.7909	3.1612	2.6219
H6	1.0868	2.1699	2.7943	2.3566	1.7692		2.5001	3.0574	3.7909	2.6219	3.1612
H7	2.1392	1.0907	2.1633	2.9271	3.0574	2.5001		1.7508	2.5001	2.5263	3.0771
H8	2.1392	1.0907	2.1633	2.9271	2.5001	3.0574	1.7508		2.5001	3.0771	2.5263
H9	3.4646	2.1689	1.0895	4.9310	3.7909	3.7909	2.5001	2.5001		1.7601	1.7601
H10	2.7857	2.1795	1.0909	4.4802	3.1612	2.6219	2.5263	3.0771	1.7601		1.7627
H11	2.7857	2.1795	1.0909	4.4802	2.6219	3.1612	3.0771	2.5263	1.7601	1.7627

picture of Propane, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.376	C1	C2	H7	109.134
C1	C2	H8	109.134	C2	C1	Cl4	111.896
C2	C1	H5	111.813	C2	C1	H6	111.813
C2	C3	H9	110.681	C2	C3	H10	111.443
C2	C3	H11	111.443	C3	C2	H7	110.160
C3	C2	H8	110.160	Cl4	C1	H5	106.008
Cl4	C1	H6	106.008	H5	C1	H6	108.967
H7	C2	H8	106.758	H9	C3	H10	107.658
H9	C3	H11	107.658	H10	C3	H11	107.782

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.127
2	C	-0.136
3	C	-0.261
4	Cl	-0.169
5	H	0.116
6	H	0.116
7	H	0.101
8	H	0.101
9	H	0.099
10	H	0.080
11	H	0.080

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

	x	y	z	Total
	2.255	0.277	0.000	2.272
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.030	0.098	0.000
y	0.098	-32.890	0.000
z	0.000	0.000	-32.966

Traceless
	x	y	z
x	-3.102	0.098	0.000
y	0.098	1.608	0.000
z	0.000	0.000	1.493

Polar
3z²-r²	2.987
x²-y²	-3.140
xy	0.098
xz	0.000
yz	0.000

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

	x	y	z
x	9.957	-0.029	0.000
y	-0.029	6.964	0.000
z	0.000	0.000	6.503

<r²> (average value of r²) Å²

<r²>	153.506
(<r²>)^1/2	12.390

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-578.837502
Energy at 298.15K	-578.845236
Nuclear repulsion energy	161.893599

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 B3LYP/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3033	10.89
2	A	3105	3008	21.39
3	A	3089	2993	40.62
4	A	3076	2980	17.36
5	A	3053	2958	6.96
6	A	3029	2934	20.16
7	A	3009	2916	23.04
8	A	1508	1461	5.85
9	A	1502	1455	7.35
10	A	1485	1439	3.79
11	A	1479	1433	3.18
12	A	1419	1375	5.63
13	A	1383	1340	1.16
14	A	1334	1293	26.21
15	A	1283	1243	4.87
16	A	1238	1199	0.39
17	A	1107	1073	0.30
18	A	1082	1048	0.78
19	A	1046	1014	3.44
20	A	903	875	5.86
21	A	861	834	6.55
22	A	795	770	16.16
23	A	645	624	22.38
24	A	423	410	1.74
25	A	294	285	0.82
26	A	210	204	0.99
27	A	134	130	0.86

Unscaled Zero Point Vibrational Energy (zpe) 20810.1 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 20160.8 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 B3LYP/cc-pVQZ

A	B	C
0.39912	0.10786	0.09316

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

Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.176	0.880	0.310
C2	-1.149	0.560	-0.358
C3	-1.818	-0.716	0.144
Cl4	1.462	-0.346	-0.068
H5	0.575	1.832	-0.027
H6	0.090	0.893	1.394
H7	-1.804	1.417	-0.174
H8	-1.000	0.511	-1.438
H9	-2.774	-0.872	-0.354
H10	-1.194	-1.588	-0.046
H11	-2.006	-0.666	1.218

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5178	2.5596	1.8168	1.0856	1.0871	2.1078	2.1390	3.4954	2.8450	2.8238
C2	1.5178		1.5259	2.7790	2.1675	2.1710	1.0946	1.0912	2.1668	2.1709	2.1726
C3	2.5596	1.5259		3.3078	3.4997	2.7913	2.1569	2.1622	1.0895	1.0888	1.0913
Cl4	1.8168	2.7790	3.3078		2.3524	2.3566	3.7134	2.9454	4.2788	2.9321	3.7123
H5	1.0856	2.1675	3.4997	2.3524		1.7705	2.4191	2.4936	4.3172	3.8502	3.8010
H6	1.0871	2.1710	2.7913	2.3566	1.7705		2.5136	3.0581	3.7915	3.1424	2.6178
H7	2.1078	1.0946	2.1569	3.7134	2.4191	2.5136		1.7511	2.4934	3.0690	2.5131
H8	2.1390	1.0912	2.1622	2.9454	2.4936	3.0581	1.7511		2.4970	2.5254	3.0736
H9	3.4954	2.1668	1.0895	4.2788	4.3172	3.7915	2.4934	2.4970		1.7620	1.7618
H10	2.8450	2.1709	1.0888	2.9321	3.8502	3.1424	3.0690	2.5254	1.7620		1.7625
H11	2.8238	2.1726	1.0913	3.7123	3.8010	2.6178	2.5131	3.0736	1.7618	1.7625

picture of Propane, 1-chloro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.484	C1	C2	H7	106.456
C1	C2	H8	109.049	C2	C1	Cl4	112.588
C2	C1	H5	111.648	C2	C1	H6	111.846
C2	C3	H9	110.777	C2	C3	H10	111.151
C2	C3	H11	111.130	C3	C2	H7	109.694
C3	C2	H8	110.314	Cl4	C1	H5	105.506
Cl4	C1	H6	105.732	H5	C1	H6	109.151
H7	C2	H8	106.478	H9	C3	H10	107.977
H9	C3	H11	107.770	H10	C3	H11	107.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.137
2	C	-0.125
3	C	-0.259
4	Cl	-0.179
5	H	0.133
6	H	0.118
7	H	0.091
8	H	0.096
9	H	0.092
10	H	0.099
11	H	0.071

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

	x	y	z	Total
	-1.723	1.288	0.292	2.171
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.223	0.241	0.145
y	0.241	-32.251	0.436
z	0.145	0.436	-33.066

Traceless
	x	y	z
x	-2.564	0.241	0.145
y	0.241	1.893	0.436
z	0.145	0.436	0.671

Polar
3z²-r²	1.342
x²-y²	-2.972
xy	0.241
xz	0.145
yz	0.436

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

	x	y	z
x	8.876	-0.422	-0.074
y	-0.422	7.585	0.098
z	-0.074	0.098	6.680

<r²> (average value of r²) Å²

<r²>	131.943
(<r²>)^1/2	11.487

All results from a given calculation for CH₂ClCH₂CH₃ (Propane, 1-chloro-)

using model chemistry: B3LYP/cc-pVQZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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All results from a given calculation for CH2ClCH2CH3 (Propane, 1-chloro-)

using model chemistry: B3LYP/cc-pVQZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

All results from a given calculation for CH₂ClCH₂CH₃ (Propane, 1-chloro-)