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 HF/6-311G*

	hartrees
Energy at 0K	-577.212866
Energy at 298.15K	-577.220728
Nuclear repulsion energy	158.609627

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	2948	46.13
2	A'	3245	2935	47.59
3	A'	3205	2899	14.60
4	A'	3178	2874	37.46
5	A'	1642	1485	5.61
6	A'	1628	1472	0.37
7	A'	1625	1469	2.59
8	A'	1553	1404	0.42
9	A'	1515	1370	16.74
10	A'	1416	1281	36.55
11	A'	1208	1093	1.13
12	A'	1106	1001	1.68
13	A'	969	876	9.86
14	A'	784	709	63.84
15	A'	386	349	4.71
16	A'	254	230	2.52
17	A"	3319	3001	30.94
18	A"	3248	2938	63.71
19	A"	3222	2914	7.48
20	A"	1633	1477	8.04
21	A"	1442	1305	0.17
22	A"	1363	1233	0.84
23	A"	1205	1089	1.60
24	A"	942	852	0.00
25	A"	805	728	2.40
26	A"	254	230	0.04
27	A"	127	115	1.92

Unscaled Zero Point Vibrational Energy (zpe) 22266.8 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 20138.1 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 HF/6-311G*

A	B	C
0.87404	0.07884	0.07531

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.588	0.000
C2	0.904	-0.632	0.000
C3	2.378	-0.231	0.000
Cl4	-1.743	0.125	0.000
H5	0.146	1.198	0.878
H6	0.146	1.198	-0.878
H7	0.682	-1.239	-0.871
H8	0.682	-1.239	0.871
H9	3.013	-1.109	0.000
H10	2.632	0.357	-0.877
H11	2.632	0.357	0.877

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5181	2.5153	1.8033	1.0789	1.0789	2.1364	2.1364	3.4586	2.7840	2.7840
C2	1.5181		1.5282	2.7521	2.1659	2.1659	1.0846	1.0846	2.1630	2.1757	2.1757
C3	2.5153	1.5282		4.1361	2.7918	2.7918	2.1566	2.1566	1.0842	1.0857	1.0857
Cl4	1.8033	2.7521	4.1361		2.3430	2.3430	2.9154	2.9154	4.9133	4.4677	4.4677
H5	1.0789	2.1659	2.7918	2.3430		1.7568	3.0472	2.4951	3.7834	3.1574	2.6244
H6	1.0789	2.1659	2.7918	2.3430	1.7568		2.4951	3.0472	3.7834	2.6244	3.1574
H7	2.1364	1.0846	2.1566	2.9154	3.0472	2.4951		1.7415	2.4914	2.5195	3.0664
H8	2.1364	1.0846	2.1566	2.9154	2.4951	3.0472	1.7415		2.4914	3.0664	2.5195
H9	3.4586	2.1630	1.0842	4.9133	3.7834	3.7834	2.4914	2.4914		1.7505	1.7505
H10	2.7840	2.1757	1.0857	4.4677	3.1574	2.6244	2.5195	3.0664	1.7505		1.7542
H11	2.7840	2.1757	1.0857	4.4677	2.6244	3.1574	3.0664	2.5195	1.7505	1.7542

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	111.315	C1	C2	H7	109.202
C1	C2	H8	109.202	C2	C1	Cl4	111.624
C2	C1	H5	111.912	C2	C1	H6	111.912
C2	C3	H9	110.639	C2	C3	H10	111.562
C2	C3	H11	111.562	C3	C2	H7	110.100
C3	C2	H8	110.100	Cl4	C1	H5	106.018
Cl4	C1	H6	106.018	H5	C1	H6	109.016
H7	C2	H8	106.808	H9	C3	H10	107.555
H9	C3	H11	107.555	H10	C3	H11	107.778

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.426
2	C	-0.408
3	C	-0.622
4	Cl	-0.151
5	H	0.255
6	H	0.255
7	H	0.226
8	H	0.226
9	H	0.223
10	H	0.210
11	H	0.210

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

	x	y	z	Total
	2.580	0.334	0.000	2.602
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.080	0.162	0.000
y	0.162	-33.086	0.000
z	0.000	0.000	-33.229

Traceless
	x	y	z
x	-3.922	0.162	0.000
y	0.162	2.068	0.000
z	0.000	0.000	1.854

Polar
3z²-r²	3.709
x²-y²	-3.993
xy	0.162
xz	0.000
yz	0.000

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

	x	y	z
x	8.350	0.162	0.000
y	0.162	5.457	0.000
z	0.000	0.000	5.123

<r²> (average value of r²) Å²

<r²>	152.971
(<r²>)^1/2	12.368

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-577.212371
Energy at 298.15K	-577.220338
Nuclear repulsion energy	162.308444

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3320	3003	22.82
2	A	3265	2953	79.09
3	A	3261	2949	13.25
4	A	3241	2932	60.42
5	A	3220	2912	7.34
6	A	3184	2880	26.04
7	A	3174	2871	43.39
8	A	1640	1483	5.07
9	A	1636	1480	6.37
10	A	1620	1465	5.42
11	A	1614	1459	2.04
12	A	1559	1410	4.16
13	A	1514	1369	0.84
14	A	1469	1329	51.57
15	A	1406	1272	3.24
16	A	1350	1221	1.34
17	A	1208	1092	0.50
18	A	1183	1070	1.20
19	A	1122	1014	3.94
20	A	973	880	4.16
21	A	920	832	8.55
22	A	857	775	18.37
23	A	696	630	40.21
24	A	451	408	2.64
25	A	317	286	0.70
26	A	231	209	0.88
27	A	140	127	1.07

Unscaled Zero Point Vibrational Energy (zpe) 22285.8 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 20155.3 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 HF/6-311G*

A	B	C
0.40351	0.10782	0.09343

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.182	0.872	0.315
C2	-1.141	0.558	-0.363
C3	-1.826	-0.706	0.145
Cl4	1.460	-0.346	-0.068
H5	0.579	1.820	-0.013
H6	0.093	0.880	1.390
H7	-1.787	1.416	-0.191
H8	-0.985	0.498	-1.435
H9	-2.781	-0.846	-0.349
H10	-1.224	-1.588	-0.040
H11	-2.013	-0.649	1.214

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5191	2.5596	1.8065	1.0780	1.0791	2.1051	2.1366	3.4887	2.8556	2.8181
C2	1.5191		1.5257	2.7693	2.1608	2.1678	1.0882	1.0848	2.1593	2.1718	2.1693
C3	2.5596	1.5257		3.3127	3.4908	2.7831	2.1495	2.1574	1.0845	1.0829	1.0861
Cl4	1.8065	2.7693	3.3127		2.3386	2.3447	3.6971	2.9260	4.2797	2.9582	3.7149
H5	1.0780	2.1608	3.4908	2.3386		1.7571	2.4068	2.4933	4.3015	3.8550	3.7836
H6	1.0791	2.1678	2.7831	2.3447	1.7571		2.5148	3.0481	3.7763	3.1414	2.6085
H7	2.1051	1.0882	2.1495	3.6971	2.4068	2.5148		1.7422	2.4757	3.0600	2.5080
H8	2.1366	1.0848	2.1574	2.9260	2.4933	3.0481	1.7422		2.4917	2.5203	3.0639
H9	3.4887	2.1593	1.0845	4.2797	4.3015	3.7763	2.4757	2.4917		1.7515	1.7521
H10	2.8556	2.1718	1.0829	2.9582	3.8550	3.1414	3.0600	2.5203	1.7515		1.7537
H11	2.8181	2.1693	1.0861	3.7149	3.7836	2.6085	2.5080	3.0639	1.7521	1.7537

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	114.419	C1	C2	H7	106.511
C1	C2	H8	109.142	C2	C1	Cl4	112.477
C2	C1	H5	111.477	C2	C1	H6	111.978
C2	C3	H9	110.497	C2	C3	H10	111.600
C2	C3	H11	111.208	C3	C2	H7	109.503
C3	C2	H8	110.326	Cl4	C1	H5	105.543
Cl4	C1	H6	105.924	H5	C1	H6	109.083
H7	C2	H8	106.590	H9	C3	H10	107.825
H9	C3	H11	107.648	H10	C3	H11	107.901

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.430
2	C	-0.410
3	C	-0.614
4	Cl	-0.156
5	H	0.261
6	H	0.254
7	H	0.212
8	H	0.227
9	H	0.215
10	H	0.238
11	H	0.203

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

	x	y	z	Total
	-2.011	1.484	0.360	2.525
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.111	0.395	0.185
y	0.395	-32.423	0.519
z	0.185	0.519	-33.310

Traceless
	x	y	z
x	-3.245	0.395	0.185
y	0.395	2.288	0.519
z	0.185	0.519	0.957

Polar
3z²-r²	1.913
x²-y²	-3.688
xy	0.395
xz	0.185
yz	0.519

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

	x	y	z
x	7.246	-0.745	-0.179
y	-0.745	6.218	0.187
z	-0.179	0.187	5.287

<r²> (average value of r²) Å²

<r²>	131.927
(<r²>)^1/2	11.486

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

using model chemistry: HF/6-311G*

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: HF/6-311G*

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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