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/aug-cc-pVTZ

	hartrees
Energy at 0K	-578.825918
Energy at 298.15K	-578.833521
Nuclear repulsion energy	157.919764

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	2992	29.13
2	A'	3074	2975	21.85
3	A'	3039	2940	10.63
4	A'	3025	2927	21.89
5	A'	1511	1462	7.22
6	A'	1495	1446	0.61
7	A'	1488	1440	1.83
8	A'	1414	1368	2.38
9	A'	1371	1327	4.50
10	A'	1283	1242	24.13
11	A'	1117	1081	0.57
12	A'	1030	997	1.69
13	A'	904	875	11.79
14	A'	720	697	41.45
15	A'	357	346	3.38
16	A'	233	225	1.97
17	A"	3129	3028	15.02
18	A"	3087	2987	34.17
19	A"	3064	2964	0.02
20	A"	1498	1450	7.48
21	A"	1323	1280	0.03
22	A"	1247	1206	0.21
23	A"	1092	1056	0.74
24	A"	873	845	0.07
25	A"	753	728	3.09
26	A"	219	212	0.02
27	A"	115	112	1.51

Unscaled Zero Point Vibrational Energy (zpe) 20777.5 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 20102.3 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/aug-cc-pVTZ

A	B	C
0.86966	0.07814	0.07468

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.587	0.000
C2	0.916	-0.623	0.000
C3	2.388	-0.207	0.000
Cl4	-1.753	0.108	0.000
H5	0.140	1.202	0.885
H6	0.140	1.202	-0.885
H7	0.698	-1.236	-0.876
H8	0.698	-1.236	0.876
H9	3.035	-1.084	0.000
H10	2.635	0.387	-0.882
H11	2.635	0.387	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5169	2.5163	1.8175	1.0872	1.0872	2.1396	2.1396	3.4646	2.7857	2.7857
C2	1.5169		1.5300	2.7670	2.1711	2.1711	1.0913	1.0913	2.1693	2.1803	2.1803
C3	2.5163	1.5300		4.1531	2.7963	2.7963	2.1638	2.1638	1.0901	1.0915	1.0915
Cl4	1.8175	2.7670	4.1531		2.3594	2.3594	2.9297	2.9297	4.9345	4.4846	4.4846
H5	1.0872	2.1711	2.7963	2.3594		1.7709	3.0590	2.5010	3.7932	3.1638	2.6242
H6	1.0872	2.1711	2.7963	2.3594	1.7709		2.5010	3.0590	3.7932	2.6242	3.1638
H7	2.1396	1.0913	2.1638	2.9297	3.0590	2.5010		1.7519	2.5005	2.5270	3.0783
H8	2.1396	1.0913	2.1638	2.9297	2.5010	3.0590	1.7519		2.5005	3.0783	2.5270
H9	3.4646	2.1693	1.0901	4.9345	3.7932	3.7932	2.5005	2.5005		1.7612	1.7612
H10	2.7857	2.1803	1.0915	4.4846	3.1638	2.6242	2.5270	3.0783	1.7612		1.7638
H11	2.7857	2.1803	1.0915	4.4846	2.6242	3.1638	3.0783	2.5270	1.7612	1.7638

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	111.352	C1	C2	H7	109.148
C1	C2	H8	109.148	C2	C1	Cl4	111.847
C2	C1	H5	111.908	C2	C1	H6	111.908
C2	C3	H9	110.656	C2	C3	H10	111.449
C2	C3	H11	111.449	C3	C2	H7	110.150
C3	C2	H8	110.150	Cl4	C1	H5	105.881
Cl4	C1	H6	105.881	H5	C1	H6	109.062
H7	C2	H8	106.776	H9	C3	H10	107.661
H9	C3	H11	107.661	H10	C3	H11	107.789

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.191
2	C	-0.116
3	C	-0.714
4	Cl	-0.319
5	H	0.187
6	H	0.187
7	H	0.186
8	H	0.186
9	H	0.190
10	H	0.202
11	H	0.202

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

	x	y	z	Total
	2.302	0.285	0.000	2.320
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.172	0.083	0.000
y	0.083	-32.976	0.000
z	0.000	0.000	-33.064

Traceless
	x	y	z
x	-3.152	0.083	0.000
y	0.083	1.642	0.000
z	0.000	0.000	1.509

Polar
3z²-r²	3.019
x²-y²	-3.196
xy	0.083
xz	0.000
yz	0.000

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

	x	y	z
x	10.294	-0.037	0.000
y	-0.037	7.396	0.000
z	0.000	0.000	6.967

<r²> (average value of r²) Å²

<r²>	153.813
(<r²>)^1/2	12.402

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-578.825678
Energy at 298.15K	-578.833411
Nuclear repulsion energy	161.740487

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3031	9.86
2	A	3105	3004	21.07
3	A	3089	2989	41.13
4	A	3079	2979	15.17
5	A	3053	2954	7.43
6	A	3030	2931	19.85
7	A	3009	2912	22.82
8	A	1508	1459	5.76
9	A	1501	1452	7.37
10	A	1485	1437	3.70
11	A	1478	1430	3.31
12	A	1418	1372	5.60
13	A	1383	1338	1.22
14	A	1333	1290	26.71
15	A	1282	1241	5.27
16	A	1237	1197	0.39
17	A	1107	1071	0.33
18	A	1081	1046	0.73
19	A	1045	1011	3.57
20	A	902	873	5.79
21	A	860	832	6.52
22	A	793	767	16.33
23	A	640	619	23.52
24	A	422	408	1.84
25	A	293	283	0.84
26	A	209	203	1.00
27	A	133	129	0.86

Unscaled Zero Point Vibrational Energy (zpe) 20803.2 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 20127.1 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 B3LYP/aug-cc-pVTZ

A	B	C
0.39833	0.10767	0.09297

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.173	0.883	0.310
C2	-1.151	0.560	-0.358
C3	-1.818	-0.718	0.144
Cl4	1.464	-0.346	-0.067
H5	0.573	1.834	-0.030
H6	0.090	0.896	1.394
H7	-1.807	1.417	-0.172
H8	-1.003	0.511	-1.438
H9	-2.775	-0.874	-0.354
H10	-1.193	-1.589	-0.047
H11	-2.005	-0.668	1.219

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5174	2.5603	1.8215	1.0860	1.0875	2.1071	2.1393	3.4961	2.8469	2.8246
C2	1.5174		1.5261	2.7825	2.1684	2.1721	1.0952	1.0918	2.1672	2.1715	2.1732
C3	2.5603	1.5261		3.3103	3.5012	2.7935	2.1574	2.1628	1.0901	1.0894	1.0919
Cl4	1.8215	2.7825	3.3103		2.3552	2.3592	3.7175	2.9497	4.2822	2.9341	3.7143
H5	1.0860	2.1684	3.5012	2.3552		1.7721	2.4207	2.4935	4.3187	3.8518	3.8035
H6	1.0875	2.1721	2.7935	2.3592	1.7721		2.5142	3.0596	3.7939	3.1458	2.6200
H7	2.1071	1.0952	2.1574	3.7175	2.4207	2.5142		1.7519	2.4936	3.0702	2.5140
H8	2.1393	1.0918	2.1628	2.9497	2.4935	3.0596	1.7519		2.4975	2.5261	3.0748
H9	3.4961	2.1672	1.0901	4.2822	4.3187	3.7939	2.4936	2.4975		1.7630	1.7628
H10	2.8469	2.1715	1.0894	2.9341	3.8518	3.1458	3.0702	2.5261	1.7630		1.7635
H11	2.8246	2.1732	1.0919	3.7143	3.8035	2.6200	2.5140	3.0748	1.7628	1.7635

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	114.546	C1	C2	H7	106.388
C1	C2	H8	109.068	C2	C1	Cl4	112.572
C2	C1	H5	111.725	C2	C1	H6	111.938
C2	C3	H9	110.760	C2	C3	H10	111.154
C2	C3	H11	111.137	C3	C2	H7	109.689
C3	C2	H8	110.313	Cl4	C1	H5	105.384
Cl4	C1	H6	105.596	H5	C1	H6	109.237
H7	C2	H8	106.467	H9	C3	H10	107.977
H9	C3	H11	107.776	H10	C3	H11	107.893

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.188
2	C	-0.093
3	C	-0.710
4	Cl	-0.304
5	H	0.168
6	H	0.180
7	H	0.149
8	H	0.188
9	H	0.176
10	H	0.236
11	H	0.198

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

	x	y	z	Total
	-1.766	1.301	0.293	2.213
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.355	0.245	0.151
y	0.245	-32.320	0.441
z	0.151	0.441	-33.161

Traceless
	x	y	z
x	-2.615	0.245	0.151
y	0.245	1.939	0.441
z	0.151	0.441	0.676

Polar
3z²-r²	1.352
x²-y²	-3.035
xy	0.245
xz	0.151
yz	0.441

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

	x	y	z
x	9.234	-0.365	-0.063
y	-0.365	7.944	0.056
z	-0.063	0.056	7.141

<r²> (average value of r²) Å²

<r²>	132.207
(<r²>)^1/2	11.498

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

	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 CH2ClCH2CH3 (Propane, 1-chloro-)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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