CCCBDB calculation results Page

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

Conformer 1 (anti)

Jump to S1C2

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-578.381079
Energy at 298.15K	-578.388605
Nuclear repulsion energy	157.080734

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3041	20.50
2	A'	2999	2981	29.85
3	A'	2982	2965	7.92
4	A'	2970	2953	21.56
5	A'	1433	1425	5.10
6	A'	1417	1408	0.74
7	A'	1412	1404	1.01
8	A'	1345	1337	0.85
9	A'	1308	1301	4.39
10	A'	1215	1208	25.40
11	A'	1088	1082	0.34
12	A'	1031	1025	1.07
13	A'	889	884	15.59
14	A'	721	717	36.05
15	A'	353	351	3.08
16	A'	225	224	1.87
17	A"	3065	3047	30.30
18	A"	3048	3030	16.42
19	A"	3020	3003	0.60
20	A"	1418	1410	7.54
21	A"	1264	1257	0.00
22	A"	1189	1182	0.13
23	A"	1039	1032	1.29
24	A"	837	832	0.21
25	A"	736	732	4.38
26	A"	226	224	0.03
27	A"	117	116	1.20

Unscaled Zero Point Vibrational Energy (zpe) 20201.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 20084.5 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 PBEPBE/cc-pVDZ

A	B	C
0.85381	0.07770	0.07426

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.586	0.000
C2	0.915	-0.632	0.000
C3	2.391	-0.221	0.000
Cl4	-1.757	0.120	0.000
H5	0.153	1.215	0.900
H6	0.153	1.215	-0.900
H7	0.687	-1.256	-0.890
H8	0.687	-1.256	0.890
H9	3.050	-1.112	0.000
H10	2.647	0.383	-0.896
H11	2.647	0.383	0.896

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5233	2.5240	1.8174	1.1081	1.1081	2.1576	2.1576	3.4910	2.8013	2.8013
C2	1.5233		1.5326	2.7752	2.1909	2.1909	1.1104	1.1104	2.1884	2.1979	2.1979
C3	2.5240	1.5326		4.1620	2.8075	2.8075	2.1834	2.1834	1.1082	1.1100	1.1100
Cl4	1.8174	2.7752	4.1620		2.3778	2.3778	2.9419	2.9419	4.9620	4.5010	4.5010
H5	1.1081	2.1909	2.8075	2.3778		1.7991	3.0968	2.5273	3.8234	3.1832	2.6287
H6	1.1081	2.1909	2.8075	2.3778	1.7991		2.5273	3.0968	3.8234	2.6287	3.1832
H7	2.1576	1.1104	2.1834	2.9419	3.0968	2.5273		1.7802	2.5291	2.5544	3.1166
H8	2.1576	1.1104	2.1834	2.9419	2.5273	3.0968	1.7802		2.5291	3.1166	2.5544
H9	3.4910	2.1884	1.1082	4.9620	3.8234	3.8234	2.5291	2.5291		1.7893	1.7893
H10	2.8013	2.1979	1.1100	4.5010	3.1832	2.6287	2.5544	3.1166	1.7893		1.7910
H11	2.8013	2.1979	1.1100	4.5010	2.6287	3.1832	3.1166	2.5544	1.7893	1.7910

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	111.366	C1	C2	H7	109.008
C1	C2	H8	109.008	C2	C1	Cl4	112.050
C2	C1	H5	111.765	C2	C1	H6	111.765
C2	C3	H9	110.909	C2	C3	H10	111.551
C2	C3	H11	111.551	C3	C2	H7	110.382
C3	C2	H8	110.382	Cl4	C1	H5	106.190
Cl4	C1	H6	106.190	H5	C1	H6	108.552
H7	C2	H8	106.562	H9	C3	H10	107.535
H9	C3	H11	107.535	H10	C3	H11	107.558

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.095
2	C	-0.046
3	C	-0.070
4	Cl	-0.136
5	H	0.076
6	H	0.076
7	H	0.041
8	H	0.041
9	H	0.039
10	H	0.038
11	H	0.038

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

	x	y	z	Total
	2.115	0.259	0.000	2.131
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.070	0.116	0.000
y	0.116	-32.466	0.000
z	0.000	0.000	-32.646

Traceless
	x	y	z
x	-2.514	0.116	0.000
y	0.116	1.392	0.000
z	0.000	0.000	1.122

Polar
3z²-r²	2.243
x²-y²	-2.604
xy	0.116
xz	0.000
yz	0.000

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

	x	y	z
x	8.893	0.015	0.000
y	0.015	5.925	0.000
z	0.000	0.000	5.507

<r²> (average value of r²) Å²

<r²>	154.385
(<r²>)^1/2	12.425

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-578.381411
Energy at 298.15K	-578.389073
Nuclear repulsion energy	161.013840

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	3054	13.37
2	A	3067	3049	15.25
3	A	3053	3036	26.91
4	A	3012	2995	23.34
5	A	3000	2983	6.70
6	A	2974	2956	20.25
7	A	2956	2939	21.56
8	A	1430	1422	5.00
9	A	1421	1413	8.16
10	A	1403	1395	1.49
11	A	1396	1388	3.79
12	A	1349	1341	6.08
13	A	1320	1312	0.68
14	A	1270	1263	24.51
15	A	1225	1218	7.88
16	A	1184	1177	0.51
17	A	1080	1074	2.52
18	A	1039	1033	0.84
19	A	1016	1011	1.83
20	A	882	877	11.01
21	A	842	838	2.75
22	A	767	763	19.04
23	A	642	638	19.44
24	A	413	410	1.52
25	A	292	290	0.72
26	A	211	210	1.42
27	A	139	138	0.79

Unscaled Zero Point Vibrational Energy (zpe) 20227.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 20109.9 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 PBEPBE/cc-pVDZ

A	B	C
0.39116	0.10784	0.09280

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.177	0.889	0.307
C2	-1.156	0.565	-0.354
C3	-1.811	-0.725	0.143
Cl4	1.462	-0.348	-0.068
H5	0.584	1.857	-0.042
H6	0.095	0.912	1.412
H7	-1.825	1.434	-0.156
H8	-1.013	0.527	-1.455
H9	-2.780	-0.901	-0.364
H10	-1.160	-1.600	-0.050
H11	-2.005	-0.683	1.236

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5235	2.5665	1.8228	1.1065	1.1083	2.1256	2.1570	3.5219	2.8483	2.8456
C2	1.5235		1.5293	2.7874	2.1906	2.1924	1.1139	1.1110	2.1876	2.1862	2.1918
C3	2.5665	1.5293		3.3014	3.5271	2.8149	2.1791	2.1817	1.1081	1.1083	1.1103
Cl4	1.8228	2.7874	3.3014		2.3740	2.3760	3.7394	2.9690	4.2882	2.9051	3.7189
H5	1.1065	2.1906	3.5271	2.3740		1.8018	2.4485	2.5135	4.3628	3.8726	3.8457
H6	1.1083	2.1924	2.8149	2.3760	1.8018		2.5333	3.0978	3.8356	3.1658	2.6431
H7	2.1256	1.1139	2.1791	3.7394	2.4485	2.5333		1.7798	2.5314	3.1077	2.5396
H8	2.1570	1.1110	2.1817	2.9690	2.5135	3.0978	1.7798		2.5207	2.5541	3.1128
H9	3.5219	2.1876	1.1081	4.2882	4.3628	3.8356	2.5314	2.5207		1.7929	1.7914
H10	2.8483	2.1862	1.1083	2.9051	3.8726	3.1658	3.1077	2.5541	1.7929		1.7912
H11	2.8456	2.1918	1.1103	3.7189	3.8457	2.6431	2.5396	3.1128	1.7914	1.7912

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	114.424	C1	C2	H7	106.361
C1	C2	H8	108.915	C2	C1	Cl4	112.509
C2	C1	H5	111.823	C2	C1	H6	111.856
C2	C3	H9	111.081	C2	C3	H10	110.954
C2	C3	H11	111.280	C3	C2	H7	110.061
C3	C2	H8	110.442	Cl4	C1	H5	105.664
Cl4	C1	H6	105.721	H5	C1	H6	108.888
H7	C2	H8	106.250	H9	C3	H10	107.981
H9	C3	H11	107.710	H10	C3	H11	107.676

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.084
2	C	-0.059
3	C	-0.058
4	Cl	-0.139
5	H	0.074
6	H	0.076
7	H	0.034
8	H	0.040
9	H	0.034
10	H	0.049
11	H	0.033

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

	x	y	z	Total
	-1.593	1.206	0.271	2.016
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.460	0.204	0.125
y	0.204	-31.815	0.398
z	0.125	0.398	-32.693

Traceless
	x	y	z
x	-2.206	0.204	0.125
y	0.204	1.761	0.398
z	0.125	0.398	0.445

Polar
3z²-r²	0.889
x²-y²	-2.645
xy	0.204
xz	0.125
yz	0.398

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

	x	y	z
x	7.791	-0.504	-0.092
y	-0.504	6.663	0.135
z	-0.092	0.135	5.687

<r²> (average value of r²) Å²

<r²>	132.272
(<r²>)^1/2	11.501

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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