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/6-31G*

	hartrees
Energy at 0K	-576.924328
Energy at 298.15K	-576.931884
Nuclear repulsion energy	159.187742

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3083	3025	13.65
2	A'	3015	2959	26.92
3	A'	2997	2941	6.67
4	A'	2987	2931	11.91
5	A'	1469	1442	11.07
6	A'	1452	1425	1.51
7	A'	1447	1419	1.79
8	A'	1373	1347	5.26
9	A'	1337	1312	13.19
10	A'	1242	1218	17.15
11	A'	1119	1098	0.53
12	A'	1065	1045	2.03
13	A'	910	893	21.70
14	A'	757	742	30.76
15	A'	363	356	2.76
16	A'	226	222	2.09
17	A"	3078	3020	24.19
18	A"	3064	3007	9.64
19	A"	3037	2980	0.23
20	A"	1457	1429	12.83
21	A"	1279	1255	0.04
22	A"	1209	1187	0.26
23	A"	1068	1048	2.62
24	A"	848	832	0.17
25	A"	740	727	6.45
26	A"	222	218	0.01
27	A"	121	119	1.46

Unscaled Zero Point Vibrational Energy (zpe) 20481.3 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 20098.3 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 LSDA/6-31G*

A	B	C
0.86683	0.08028	0.07667

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.575	0.000
C2	0.897	-0.631	0.000
C3	2.351	-0.214	0.000
Cl4	-1.728	0.119	0.000
H5	0.169	1.200	0.893
H6	0.169	1.200	-0.893
H7	0.668	-1.252	-0.885
H8	0.668	-1.252	0.885
H9	3.020	-1.091	0.000
H10	2.597	0.391	-0.891
H11	2.597	0.391	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5030	2.4805	1.7873	1.1035	1.1035	2.1371	2.1371	3.4489	2.7517	2.7517
C2	1.5030		1.5128	2.7305	2.1635	2.1635	1.1054	1.1054	2.1719	2.1744	2.1744
C3	2.4805	1.5128		4.0934	2.7497	2.7497	2.1668	2.1668	1.1024	1.1048	1.1048
Cl4	1.7873	2.7305	4.0934		2.3595	2.3595	2.8992	2.8992	4.8998	4.4245	4.4245
H5	1.1035	2.1635	2.7497	2.3595		1.7868	3.0700	2.5023	3.7647	3.1194	2.5589
H6	1.1035	2.1635	2.7497	2.3595	1.7868		2.5023	3.0700	3.7647	2.5589	3.1194
H7	2.1371	1.1054	2.1668	2.8992	3.0700	2.5023		1.7706	2.5181	2.5343	3.0946
H8	2.1371	1.1054	2.1668	2.8992	2.5023	3.0700	1.7706		2.5181	3.0946	2.5343
H9	3.4489	2.1719	1.1024	4.8998	3.7647	3.7647	2.5181	2.5181		1.7804	1.7804
H10	2.7517	2.1744	1.1048	4.4245	3.1194	2.5589	2.5343	3.0946	1.7804		1.7812
H11	2.7517	2.1744	1.1048	4.4245	2.5589	3.1194	3.0946	2.5343	1.7804	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	110.668	C1	C2	H7	109.081
C1	C2	H8	109.081	C2	C1	Cl4	111.879
C2	C1	H5	111.280	C2	C1	H6	111.280
C2	C3	H9	111.328	C2	C3	H10	111.391
C2	C3	H11	111.391	C3	C2	H7	110.738
C3	C2	H8	110.738	Cl4	C1	H5	107.030
Cl4	C1	H6	107.030	H5	C1	H6	108.113
H7	C2	H8	106.423	H9	C3	H10	107.540
H9	C3	H11	107.540	H10	C3	H11	107.443

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.444
2	C	-0.305
3	C	-0.543
4	Cl	-0.064
5	H	0.216
6	H	0.216
7	H	0.189
8	H	0.189
9	H	0.190
10	H	0.179
11	H	0.179

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

	x	y	z	Total
	2.234	0.288	0.000	2.253
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.034	0.112	0.000
y	0.112	-32.269	0.000
z	0.000	0.000	-32.478

Traceless
	x	y	z
x	-2.660	0.112	0.000
y	0.112	1.487	0.000
z	0.000	0.000	1.173

Polar
3z²-r²	2.347
x²-y²	-2.765
xy	0.112
xz	0.000
yz	0.000

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

	x	y	z
x	8.282	0.026	0.000
y	0.026	5.608	0.000
z	0.000	0.000	5.341

<r²> (average value of r²) Å²

<r²>	150.267
(<r²>)^1/2	12.258

Conformer 2 (gauche)

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Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-576.925026
Energy at 298.15K	-576.932759
Nuclear repulsion energy	163.608406

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3030	12.05
2	A	3085	3027	9.21
3	A	3073	3015	17.94
4	A	3031	2975	15.96
5	A	3016	2960	7.00
6	A	2992	2936	15.98
7	A	2977	2922	13.23
8	A	1468	1441	9.59
9	A	1459	1432	12.40
10	A	1437	1411	4.98
11	A	1432	1405	6.94
12	A	1379	1354	13.70
13	A	1343	1317	1.25
14	A	1294	1270	25.48
15	A	1249	1225	2.37
16	A	1208	1186	0.62
17	A	1108	1087	2.78
18	A	1068	1048	1.18
19	A	1032	1012	1.66
20	A	908	891	13.40
21	A	859	843	2.35
22	A	780	765	25.97
23	A	673	660	13.35
24	A	422	414	1.24
25	A	298	292	0.69
26	A	227	222	1.57
27	A	147	144	0.83

Unscaled Zero Point Vibrational Energy (zpe) 20525.5 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 20141.6 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/6-31G*

A	B	C
0.39370	0.11369	0.09709

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.174	0.889	0.302
C2	-1.141	0.563	-0.350
C3	-1.750	-0.728	0.143
Cl4	1.422	-0.344	-0.068
H5	0.576	1.855	-0.043
H6	0.080	0.917	1.401
H7	-1.821	1.413	-0.144
H8	-1.002	0.533	-1.446
H9	-2.713	-0.936	-0.350
H10	-1.072	-1.576	-0.059
H11	-1.927	-0.695	1.233

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5036	2.5181	1.7930	1.1017	1.1037	2.1110	2.1365	3.4773	2.7855	2.7906
C2	1.5036		1.5098	2.7339	2.1710	2.1639	1.1081	1.1060	2.1719	2.1597	2.1685
C3	2.5181	1.5098		3.2020	3.4808	2.7639	2.1620	2.1620	1.1023	1.1036	1.1050
Cl4	1.7930	2.7339	3.2020		2.3560	2.3561	3.6901	2.9229	4.1874	2.7823	3.6098
H5	1.1017	2.1710	3.4808	2.3560		1.7919	2.4403	2.4913	4.3247	3.8063	3.7937
H6	1.1037	2.1639	2.7639	2.3561	1.7919		2.5001	3.0701	3.7821	3.1107	2.5794
H7	2.1110	1.1081	2.1620	3.6901	2.4403	2.5001		1.7730	2.5211	3.0830	2.5202
H8	2.1365	1.1060	2.1620	2.9229	2.4913	3.0701	1.7730		2.5076	2.5251	3.0886
H9	3.4773	2.1719	1.1023	4.1874	4.3247	3.7821	2.5211	2.5076		1.7856	1.7842
H10	2.7855	2.1597	1.1036	2.7823	3.8063	3.1107	3.0830	2.5251	1.7856		1.7819
H11	2.7906	2.1685	1.1050	3.6098	3.7937	2.5794	2.5202	3.0886	1.7842	1.7819

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	113.360	C1	C2	H7	106.878
C1	C2	H8	108.962	C2	C1	Cl4	111.754
C2	C1	H5	111.953	C2	C1	H6	111.259
C2	C3	H9	111.554	C2	C3	H10	110.498
C2	C3	H11	111.116	C3	C2	H7	110.404
C3	C2	H8	110.535	Cl4	C1	H5	106.497
Cl4	C1	H6	106.409	H5	C1	H6	108.687
H7	C2	H8	106.405	H9	C3	H10	108.084
H9	C3	H11	107.863	H10	C3	H11	107.572

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.438
2	C	-0.315
3	C	-0.532
4	Cl	-0.072
5	H	0.220
6	H	0.216
7	H	0.179
8	H	0.189
9	H	0.181
10	H	0.199
11	H	0.173

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

	x	y	z	Total
	-1.655	1.287	0.298	2.118
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.405	0.294	0.141
y	0.294	-31.564	0.411
z	0.141	0.411	-32.517

Traceless
	x	y	z
x	-2.364	0.294	0.141
y	0.294	1.897	0.411
z	0.141	0.411	0.468

Polar
3z²-r²	0.935
x²-y²	-2.841
xy	0.294
xz	0.141
yz	0.411

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

	x	y	z
x	7.349	-0.520	-0.115
y	-0.520	6.272	0.128
z	-0.115	0.128	5.449

<r²> (average value of r²) Å²

<r²>	127.589
(<r²>)^1/2	11.296

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

using model chemistry: LSDA/6-31G*

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/6-31G*

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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