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/SDD

	hartrees
Energy at 0K	-577.102900
Energy at 298.15K	-577.110687
Nuclear repulsion energy	156.087386

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	2983	40.28
2	A'	3286	2959	55.36
3	A'	3240	2917	17.25
4	A'	3195	2877	49.05
5	A'	1662	1496	9.62
6	A'	1648	1484	4.42
7	A'	1638	1474	3.38
8	A'	1569	1413	7.10
9	A'	1517	1366	11.56
10	A'	1418	1277	36.95
11	A'	1229	1107	2.22
12	A'	1123	1011	2.51
13	A'	979	881	10.88
14	A'	713	642	69.89
15	A'	369	332	8.44
16	A'	249	224	3.49
17	A"	3394	3056	26.78
18	A"	3298	2969	63.93
19	A"	3267	2942	20.06
20	A"	1649	1484	11.70
21	A"	1441	1297	0.15
22	A"	1368	1232	0.16
23	A"	1189	1070	0.73
24	A"	959	864	0.22
25	A"	832	750	4.48
26	A"	243	219	0.03
27	A"	119	108	2.59

Unscaled Zero Point Vibrational Energy (zpe) 22452.1 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 20215.9 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 HF/SDD

A	B	C
0.85467	0.07600	0.07259

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.613	0.000
C2	0.959	-0.572	0.000
C3	2.423	-0.096	0.000
Cl4	-1.788	0.012	0.000
H5	0.087	1.220	0.884
H6	0.087	1.220	-0.884
H7	0.770	-1.186	-0.871
H8	0.770	-1.186	0.871
H9	3.095	-0.946	0.000
H10	2.645	0.502	-0.878
H11	2.645	0.502	0.878

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5238	2.5244	1.8859	1.0761	1.0761	2.1421	2.1421	3.4650	2.7890	2.7890
C2	1.5238		1.5394	2.8080	2.1796	2.1796	1.0827	1.0827	2.1682	2.1831	2.1831
C3	2.5244	1.5394		4.2121	2.8231	2.8231	2.1632	2.1632	1.0836	1.0852	1.0852
Cl4	1.8859	2.8080	4.2121		2.3987	2.3987	2.9562	2.9562	4.9754	4.5451	4.5451
H5	1.0761	2.1796	2.8231	2.3987		1.7687	3.0557	2.5012	3.8104	3.1882	2.6567
H6	1.0761	2.1796	2.8231	2.3987	1.7687		2.5012	3.0557	3.8104	2.6567	3.1882
H7	2.1421	1.0827	2.1632	2.9562	3.0557	2.5012		1.7420	2.4936	2.5228	3.0698
H8	2.1421	1.0827	2.1632	2.9562	2.5012	3.0557	1.7420		2.4936	3.0698	2.5228
H9	3.4650	2.1682	1.0836	4.9754	3.8104	3.8104	2.4936	2.4936		1.7524	1.7524
H10	2.7890	2.1831	1.0852	4.5451	3.1882	2.6567	2.5228	3.0698	1.7524		1.7563
H11	2.7890	2.1831	1.0852	4.5451	2.6567	3.1882	3.0698	2.5228	1.7524	1.7563

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	110.999	C1	C2	H7	109.372
C1	C2	H8	109.372	C2	C1	Cl4	110.434
C2	C1	H5	112.803	C2	C1	H6	112.803
C2	C3	H9	110.296	C2	C3	H10	111.385
C2	C3	H11	111.385	C3	C2	H7	109.949
C3	C2	H8	109.949	Cl4	C1	H5	104.835
Cl4	C1	H6	104.835	H5	C1	H6	110.533
H7	C2	H8	107.116	H9	C3	H10	107.796
H9	C3	H11	107.796	H10	C3	H11	108.032

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.394
2	C	-0.238
3	C	-0.560
4	Cl	-0.173
5	H	0.224
6	H	0.224
7	H	0.187
8	H	0.187
9	H	0.196
10	H	0.175
11	H	0.175

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

	x	y	z	Total
	3.099	0.646	0.000	3.165
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.786	-0.194	0.000
y	-0.194	-32.494	0.000
z	0.000	0.000	-32.807

Traceless
	x	y	z
x	-5.135	-0.194	0.000
y	-0.194	2.803	0.000
z	0.000	0.000	2.332

Polar
3z²-r²	4.665
x²-y²	-5.292
xy	-0.194
xz	0.000
yz	0.000

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

	x	y	z
x	7.929	0.524	0.000
y	0.524	4.822	0.000
z	0.000	0.000	4.514

<r²> (average value of r²) Å²

<r²>	157.385
(<r²>)^1/2	12.545

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-577.102609
Energy at 298.15K	-577.110508
Nuclear repulsion energy	160.016419

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3393	3055	21.40
2	A	3313	2983	55.80
3	A	3305	2976	30.73
4	A	3282	2956	74.56
5	A	3263	2938	6.22
6	A	3205	2886	31.07
7	A	3194	2876	55.93
8	A	1656	1491	10.05
9	A	1648	1484	9.89
10	A	1636	1473	5.26
11	A	1631	1468	6.31
12	A	1572	1416	8.49
13	A	1528	1376	2.31
14	A	1463	1317	45.93
15	A	1404	1264	5.77
16	A	1346	1212	0.61
17	A	1216	1094	0.22
18	A	1184	1066	0.99
19	A	1149	1034	3.01
20	A	988	890	4.90
21	A	927	835	9.19
22	A	873	786	18.53
23	A	627	565	48.82
24	A	447	402	4.45
25	A	309	278	1.70
26	A	224	202	1.58
27	A	133	120	1.80

Unscaled Zero Point Vibrational Energy (zpe) 22457.8 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 20221.0 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/SDD

A	B	C
0.38668	0.10541	0.09085

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

Geometric Data calculated at HF/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.138	0.918	0.317
C2	-1.172	0.552	-0.372
C3	-1.819	-0.738	0.151
Cl4	1.490	-0.344	-0.066
H5	0.540	1.852	-0.033
H6	0.060	0.918	1.390
H7	-1.851	1.386	-0.213
H8	-1.007	0.481	-1.440
H9	-2.764	-0.915	-0.350
H10	-1.180	-1.594	-0.023
H11	-2.013	-0.673	1.217

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5239	2.5691	1.8890	1.0757	1.0763	2.1107	2.1417	3.4965	2.8574	2.8231
C2	1.5239		1.5352	2.8247	2.1762	2.1806	1.0879	1.0831	2.1654	2.1745	2.1756
C3	2.5691	1.5352		3.3392	3.5087	2.7945	2.1560	2.1624	1.0841	1.0823	1.0856
Cl4	1.8890	2.8247	3.3392		2.3929	2.3998	3.7654	2.9665	4.3014	2.9484	3.7453
H5	1.0757	2.1762	3.5087	2.3929		1.7694	2.4429	2.5005	4.3217	3.8521	3.8030
H6	1.0763	2.1806	2.7945	2.3998	1.7694		2.5379	3.0559	3.7898	3.1378	2.6192
H7	2.1107	1.0879	2.1560	3.7654	2.4429	2.5379		1.7432	2.4799	3.0614	2.5125
H8	2.1417	1.0831	2.1624	2.9665	2.5005	3.0559	1.7432		2.4949	2.5187	3.0664
H9	3.4965	2.1654	1.0841	4.3014	4.3217	3.7898	2.4799	2.4949		1.7543	1.7540
H10	2.8574	2.1745	1.0823	2.9484	3.8521	3.1378	3.0614	2.5187	1.7543		1.7550
H11	2.8231	2.1756	1.0856	3.7453	3.8030	2.6192	2.5125	3.0664	1.7540	1.7550

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	114.237	C1	C2	H7	106.631
C1	C2	H8	109.305	C2	C1	Cl4	111.268
C2	C1	H5	112.533	C2	C1	H6	112.854
C2	C3	H9	110.335	C2	C3	H10	111.173
C2	C3	H11	111.063	C3	C2	H7	109.371
C3	C2	H8	110.159	Cl4	C1	H5	104.254
Cl4	C1	H6	104.704	H5	C1	H6	110.614
H7	C2	H8	106.826	H9	C3	H10	108.154
H9	C3	H11	107.886	H10	C3	H11	108.109

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.397
2	C	-0.252
3	C	-0.544
4	Cl	-0.179
5	H	0.235
6	H	0.223
7	H	0.170
8	H	0.191
9	H	0.184
10	H	0.203
11	H	0.166

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

	x	y	z	Total
	-2.404	1.817	0.430	3.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.434	0.762	0.281
y	0.762	-31.890	0.504
z	0.281	0.504	-32.834

Traceless
	x	y	z
x	-4.071	0.762	0.281
y	0.762	2.744	0.504
z	0.281	0.504	1.327

Polar
3z²-r²	2.655
x²-y²	-4.544
xy	0.762
xz	0.281
yz	0.504

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

	x	y	z
x	6.616	-0.994	-0.274
y	-0.994	5.759	0.242
z	-0.274	0.242	4.640

<r²> (average value of r²) Å²

<r²>	134.544
(<r²>)^1/2	11.599

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

using model chemistry: HF/SDD

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/SDD

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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