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)

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

	hartrees
Energy at 0K	-576.937820
Energy at 298.15K	-576.945363
Nuclear repulsion energy	159.119431

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3029	13.88
2	A'	3007	2962	27.25
3	A'	2989	2944	7.96
4	A'	2977	2932	17.24
5	A'	1442	1420	13.98
6	A'	1426	1405	2.38
7	A'	1421	1400	2.39
8	A'	1350	1330	5.89
9	A'	1320	1300	16.72
10	A'	1228	1209	16.62
11	A'	1110	1093	0.52
12	A'	1056	1040	1.63
13	A'	901	888	22.41
14	A'	751	740	30.99
15	A'	362	357	2.68
16	A'	225	222	2.13
17	A"	3072	3026	18.01
18	A"	3057	3011	14.04
19	A"	3030	2984	0.31
20	A"	1430	1408	15.15
21	A"	1263	1244	0.06
22	A"	1193	1175	0.51
23	A"	1055	1039	2.50
24	A"	840	828	0.20
25	A"	734	723	5.32
26	A"	218	215	0.02
27	A"	119	117	1.37

Unscaled Zero Point Vibrational Energy (zpe) 20325.0 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 20020.2 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 LSDA/6-31+G**

A	B	C
0.86801	0.08014	0.07655

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.574	0.000
C2	0.898	-0.631	0.000
C3	2.353	-0.215	0.000
Cl4	-1.730	0.121	0.000
H5	0.168	1.199	0.894
H6	0.168	1.199	-0.894
H7	0.669	-1.252	-0.885
H8	0.669	-1.252	0.885
H9	3.021	-1.092	0.000
H10	2.600	0.389	-0.891
H11	2.600	0.389	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5030	2.4824	1.7882	1.1032	1.1032	2.1372	2.1372	3.4503	2.7547	2.7547
C2	1.5030		1.5136	2.7329	2.1631	2.1631	1.1054	1.1054	2.1727	2.1753	2.1753
C3	2.4824	1.5136		4.0969	2.7522	2.7522	2.1668	2.1668	1.1021	1.1045	1.1045
Cl4	1.7882	2.7329	4.0969		2.3585	2.3585	2.9021	2.9021	4.9031	4.4287	4.4287
H5	1.1032	2.1631	2.7522	2.3585		1.7882	3.0696	2.5013	3.7666	3.1233	2.5632
H6	1.1032	2.1631	2.7522	2.3585	1.7882		2.5013	3.0696	3.7666	2.5632	3.1233
H7	2.1372	1.1054	2.1668	2.9021	3.0696	2.5013		1.7704	2.5181	2.5345	3.0947
H8	2.1372	1.1054	2.1668	2.9021	2.5013	3.0696	1.7704		2.5181	3.0947	2.5345
H9	3.4503	2.1727	1.1021	4.9031	3.7666	3.7666	2.5181	2.5181		1.7792	1.7792
H10	2.7547	2.1753	1.1045	4.4287	3.1233	2.5632	2.5345	3.0947	1.7792		1.7812
H11	2.7547	2.1753	1.1045	4.4287	2.5632	3.1233	3.0947	2.5345	1.7792	1.7812

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	110.755	C1	C2	H7	109.089
C1	C2	H8	109.089	C2	C1	Cl4	111.982
C2	C1	H5	111.263	C2	C1	H6	111.263
C2	C3	H9	111.357	C2	C3	H10	111.418
C2	C3	H11	111.418	C3	C2	H7	110.687
C3	C2	H8	110.687	Cl4	C1	H5	106.913
Cl4	C1	H6	106.913	H5	C1	H6	108.274
H7	C2	H8	106.418	H9	C3	H10	107.476
H9	C3	H11	107.476	H10	C3	H11	107.482

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.576
2	C	-0.193
3	C	-0.683
4	Cl	0.022
5	H	0.226
6	H	0.226
7	H	0.203
8	H	0.203
9	H	0.196
10	H	0.188
11	H	0.188

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

	x	y	z	Total
	2.275	0.278	0.000	2.292
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.952	0.065	0.000
y	0.065	-33.099	0.000
z	0.000	0.000	-33.181

Traceless
	x	y	z
x	-2.812	0.065	0.000
y	0.065	1.467	0.000
z	0.000	0.000	1.345

Polar
3z²-r²	2.690
x²-y²	-2.853
xy	0.065
xz	0.000
yz	0.000

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

	x	y	z
x	9.356	0.011	0.000
y	0.011	6.692	0.000
z	0.000	0.000	6.251

<r²> (average value of r²) Å²

<r²>	150.964
(<r²>)^1/2	12.287

Conformer 2 (gauche)

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

	hartrees
Energy at 0K	-576.938453
Energy at 298.15K	-576.946168
Nuclear repulsion energy	163.522386

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3034	6.49
2	A	3080	3033	12.25
3	A	3064	3018	18.99
4	A	3023	2978	16.38
5	A	3008	2963	7.80
6	A	2981	2936	20.90
7	A	2969	2925	15.76
8	A	1441	1419	11.04
9	A	1432	1410	14.98
10	A	1412	1391	6.41
11	A	1406	1385	8.75
12	A	1357	1337	14.37
13	A	1323	1303	2.43
14	A	1277	1257	25.71
15	A	1233	1214	2.00
16	A	1193	1175	0.56
17	A	1099	1082	2.72
18	A	1056	1040	1.15
19	A	1021	1005	1.77
20	A	900	886	13.87
21	A	851	839	2.11
22	A	773	762	25.77
23	A	668	658	14.13
24	A	420	414	1.32
25	A	296	292	0.51
26	A	221	218	1.35
27	A	144	142	0.79

Unscaled Zero Point Vibrational Energy (zpe) 20362.9 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 20057.5 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 LSDA/6-31+G**

A	B	C
0.39363	0.11348	0.09689

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.175	0.889	0.301
C2	-1.142	0.564	-0.348
C3	-1.752	-0.728	0.142
Cl4	1.424	-0.345	-0.068
H5	0.577	1.853	-0.046
H6	0.083	0.917	1.400
H7	-1.820	1.414	-0.140
H8	-1.005	0.536	-1.445
H9	-2.719	-0.932	-0.347
H10	-1.080	-1.578	-0.065
H11	-1.925	-0.698	1.233

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5033	2.5208	1.7941	1.1013	1.1035	2.1094	2.1369	3.4794	2.7922	2.7923
C2	1.5033		1.5106	2.7358	2.1701	2.1638	1.1080	1.1060	2.1731	2.1614	2.1692
C3	2.5208	1.5106		3.2060	3.4825	2.7676	2.1621	2.1624	1.1020	1.1034	1.1048
Cl4	1.7941	2.7358	3.2060		2.3555	2.3553	3.6909	2.9277	4.1930	2.7911	3.6100
H5	1.1013	2.1701	3.4825	2.3555		1.7929	2.4393	2.4893	4.3255	3.8110	3.7961
H6	1.1035	2.1638	2.7676	2.3553	1.7929		2.4981	3.0704	3.7843	3.1191	2.5828
H7	2.1094	1.1080	2.1621	3.6909	2.4393	2.4981		1.7723	2.5206	3.0837	2.5214
H8	2.1369	1.1060	2.1624	2.9277	2.4893	3.0704	1.7723		2.5091	2.5259	3.0890
H9	3.4794	2.1731	1.1020	4.1930	4.3255	3.7843	2.5206	2.5091		1.7841	1.7833
H10	2.7922	2.1614	1.1034	2.7911	3.8110	3.1191	3.0837	2.5259	1.7841		1.7814
H11	2.7923	2.1692	1.1048	3.6100	3.7961	2.5828	2.5214	3.0890	1.7833	1.7814

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	113.515	C1	C2	H7	106.782
C1	C2	H8	109.009	C2	C1	Cl4	111.830
C2	C1	H5	111.928	C2	C1	H6	111.281
C2	C3	H9	111.607	C2	C3	H10	110.584
C2	C3	H11	111.124	C3	C2	H7	110.361
C3	C2	H8	110.508	Cl4	C1	H5	106.415
Cl4	C1	H6	106.289	H5	C1	H6	108.810
H7	C2	H8	106.356	H9	C3	H10	107.990
H9	C3	H11	107.821	H10	C3	H11	107.553

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.505
2	C	-0.289
3	C	-0.604
4	Cl	-0.029
5	H	0.228
6	H	0.230
7	H	0.191
8	H	0.204
9	H	0.188
10	H	0.202
11	H	0.185

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

	x	y	z	Total
	-1.707	1.325	0.301	2.181
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.257	0.275	0.151
y	0.275	-32.319	0.438
z	0.151	0.438	-33.290

Traceless
	x	y	z
x	-2.453	0.275	0.151
y	0.275	1.955	0.438
z	0.151	0.438	0.498

Polar
3z²-r²	0.996
x²-y²	-2.939
xy	0.275
xz	0.151
yz	0.438

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

	x	y	z
x	8.442	-0.427	-0.068
y	-0.427	7.247	0.071
z	-0.068	0.071	6.516

<r²> (average value of r²) Å²

<r²>	128.262
(<r²>)^1/2	11.325

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

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

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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