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 B97D3/6-31+G**

	hartrees
Energy at 0K	-578.689810
Energy at 298.15K	-578.697328
HF Energy	-578.689810
Nuclear repulsion energy	157.067801

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	3017	35.34
2	A'	3033	2981	32.31
3	A'	3006	2954	13.95
4	A'	2985	2934	32.62
5	A'	1484	1459	6.73
6	A'	1470	1445	1.18
7	A'	1463	1438	1.40
8	A'	1387	1363	2.62
9	A'	1345	1322	9.48
10	A'	1264	1242	30.02
11	A'	1095	1077	0.66
12	A'	1011	994	1.94
13	A'	887	872	14.28
14	A'	696	684	47.18
15	A'	353	347	4.57
16	A'	230	226	2.38
17	A"	3100	3047	27.28
18	A"	3064	3011	40.08
19	A"	3042	2990	0.26
20	A"	1475	1450	9.14
21	A"	1297	1275	0.03
22	A"	1223	1202	0.57
23	A"	1076	1058	1.43
24	A"	858	844	0.08
25	A"	742	729	3.15
26	A"	216	212	0.02
27	A"	111	109	1.50

Unscaled Zero Point Vibrational Energy (zpe) 20492.3 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 20139.9 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 B97D3/6-31+G**

A	B	C
0.85727	0.07745	0.07401

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.586	0.000
C2	0.922	-0.629	0.000
C3	2.398	-0.197	0.000
Cl4	-1.762	0.105	0.000
H5	0.146	1.205	0.893
H6	0.146	1.205	-0.893
H7	0.706	-1.246	-0.884
H8	0.706	-1.246	0.884
H9	3.058	-1.074	0.000
H10	2.638	0.404	-0.889
H11	2.638	0.404	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5255	2.5224	1.8267	1.0961	1.0961	2.1534	2.1534	3.4797	2.7899	2.7899
C2	1.5255		1.5382	2.7823	2.1827	2.1827	1.0992	1.0992	2.1821	2.1920	2.1920
C3	2.5224	1.5382		4.1707	2.7987	2.7987	2.1783	2.1783	1.0981	1.0995	1.0995
Cl4	1.8267	2.7823	4.1707		2.3768	2.3768	2.9490	2.9490	4.9621	4.4992	4.4992
H5	1.0961	2.1827	2.7987	2.3768		1.7856	3.0787	2.5144	3.8041	3.1665	2.6177
H6	1.0961	2.1827	2.7987	2.3768	1.7856		2.5144	3.0787	3.8041	2.6177	3.1665
H7	2.1534	1.0992	2.1783	2.9490	3.0787	2.5144		1.7676	2.5186	2.5412	3.0984
H8	2.1534	1.0992	2.1783	2.9490	2.5144	3.0787	1.7676		2.5186	3.0984	2.5412
H9	3.4797	2.1821	1.0981	4.9621	3.8041	3.8041	2.5186	2.5186		1.7753	1.7753
H10	2.7899	2.1920	1.0995	4.4992	3.1665	2.6177	2.5412	3.0984	1.7753		1.7776
H11	2.7899	2.1920	1.0995	4.4992	2.6177	3.1665	3.0984	2.5412	1.7753	1.7776

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	110.833	C1	C2	H7	109.180
C1	C2	H8	109.180	C2	C1	Cl4	111.881
C2	C1	H5	111.679	C2	C1	H6	111.679
C2	C3	H9	110.623	C2	C3	H10	111.321
C2	C3	H11	111.321	C3	C2	H7	110.258
C3	C2	H8	110.258	Cl4	C1	H5	106.107
Cl4	C1	H6	106.107	H5	C1	H6	109.080
H7	C2	H8	107.044	H9	C3	H10	107.770
H9	C3	H11	107.770	H10	C3	H11	107.878

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.520
2	C	-0.067
3	C	-0.618
4	Cl	0.001
5	H	0.195
6	H	0.195
7	H	0.168
8	H	0.168
9	H	0.164
10	H	0.156
11	H	0.156

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

	x	y	z	Total
	2.404	0.312	0.000	2.424
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.169	0.069	0.000
y	0.069	-32.852	0.000
z	0.000	0.000	-32.968

Traceless
	x	y	z
x	-3.259	0.069	0.000
y	0.069	1.717	0.000
z	0.000	0.000	1.542

Polar
3z²-r²	3.084
x²-y²	-3.317
xy	0.069
xz	0.000
yz	0.000

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

	x	y	z
x	9.509	0.026	0.000
y	0.026	6.571	0.000
z	0.000	0.000	6.136

<r²> (average value of r²) Å²

<r²>	155.004
(<r²>)^1/2	12.450

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-578.689951
Energy at 298.15K	-578.697617
HF Energy	-578.689951
Nuclear repulsion energy	160.959449

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3048	16.61
2	A	3082	3029	25.62
3	A	3064	3011	46.54
4	A	3038	2986	30.01
5	A	3024	2972	6.62
6	A	2990	2939	29.42
7	A	2971	2920	31.27
8	A	1485	1459	7.21
9	A	1478	1453	7.66
10	A	1458	1433	3.10
11	A	1452	1427	4.05
12	A	1393	1369	6.55
13	A	1352	1328	0.83
14	A	1310	1287	37.53
15	A	1259	1238	4.61
16	A	1213	1193	0.48
17	A	1088	1069	0.54
18	A	1063	1045	1.08
19	A	1026	1009	3.58
20	A	886	871	6.82
21	A	847	832	6.61
22	A	779	765	17.45
23	A	617	606	29.35
24	A	419	412	2.42
25	A	293	288	0.79
26	A	213	210	1.24
27	A	132	130	0.83

Unscaled Zero Point Vibrational Energy (zpe) 20515.3 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 20162.4 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 B97D3/6-31+G**

A	B	C
0.39159	0.10728	0.09239

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.172	0.892	0.309
C2	-1.159	0.564	-0.359
C3	-1.816	-0.727	0.145
Cl4	1.468	-0.347	-0.068
H5	0.574	1.851	-0.036
H6	0.085	0.907	1.402
H7	-1.822	1.423	-0.160
H8	-1.015	0.522	-1.448
H9	-2.788	-0.885	-0.342
H10	-1.183	-1.598	-0.067
H11	-1.984	-0.687	1.231

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5251	2.5698	1.8319	1.0952	1.0965	2.1166	2.1532	3.5137	2.8601	2.8268
C2	1.5251		1.5334	2.7950	2.1825	2.1831	1.1036	1.0999	2.1801	2.1813	2.1840
C3	2.5698	1.5334		3.3123	3.5201	2.8049	2.1717	2.1769	1.0982	1.0973	1.0999
Cl4	1.8319	2.7950	3.3123		2.3733	2.3759	3.7369	2.9707	4.2980	2.9308	3.7030
H5	1.0952	2.1825	3.5201	2.3733		1.7880	2.4370	2.5072	4.3452	3.8708	3.8190
H6	1.0965	2.1831	2.8049	2.3759	1.7880		2.5189	3.0796	3.8090	3.1691	2.6172
H7	2.1166	1.1036	2.1717	3.7369	2.4370	2.5189		1.7670	2.5086	3.0893	2.5321
H8	2.1532	1.0999	2.1769	2.9707	2.5072	3.0796	1.7670		2.5191	2.5357	3.0946
H9	3.5137	2.1801	1.0982	4.2980	4.3452	3.8090	2.5086	2.5191		1.7775	1.7776
H10	2.8601	2.1813	1.0973	2.9308	3.8708	3.1691	3.0893	2.5357	1.7775		1.7768
H11	2.8268	2.1840	1.0999	3.7030	3.8190	2.6172	2.5321	3.0946	1.7776	1.7768

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	114.321	C1	C2	H7	106.144
C1	C2	H8	109.146	C2	C1	Cl4	112.405
C2	C1	H5	111.755	C2	C1	H6	111.717
C2	C3	H9	110.788	C2	C3	H10	110.939
C2	C3	H11	110.995	C3	C2	H7	109.809
C3	C2	H8	110.438	Cl4	C1	H5	105.570
Cl4	C1	H6	105.695	H5	C1	H6	109.341
H7	C2	H8	106.626	H9	C3	H10	108.122
H9	C3	H11	107.941	H10	C3	H11	107.930

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.402
2	C	-0.170
3	C	-0.550
4	Cl	-0.072
5	H	0.195
6	H	0.195
7	H	0.155
8	H	0.167
9	H	0.156
10	H	0.175
11	H	0.151

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

	x	y	z	Total
	-1.844	1.363	0.312	2.314
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.361	0.303	0.163
y	0.303	-32.146	0.460
z	0.163	0.460	-33.059

Traceless
	x	y	z
x	-2.758	0.303	0.163
y	0.303	2.063	0.460
z	0.163	0.460	0.695

Polar
3z²-r²	1.390
x²-y²	-3.215
xy	0.303
xz	0.163
yz	0.460

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

	x	y	z
x	8.460	-0.492	-0.082
y	-0.492	7.182	0.076
z	-0.082	0.076	6.381

<r²> (average value of r²) Å²

<r²>	132.903
(<r²>)^1/2	11.528

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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