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 LSDA/6-31G**

	hartrees
Energy at 0K	-576.932445
Energy at 298.15K	-576.939998
Nuclear repulsion energy	159.224134

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'	3085	3027	12.42
2	A'	3012	2956	26.87
3	A'	2996	2940	5.07
4	A'	2985	2929	11.79
5	A'	1453	1426	10.10
6	A'	1435	1408	1.48
7	A'	1430	1404	1.76
8	A'	1358	1333	4.07
9	A'	1325	1300	12.94
10	A'	1228	1205	16.95
11	A'	1113	1092	0.39
12	A'	1060	1041	1.90
13	A'	905	888	21.89
14	A'	755	741	30.20
15	A'	363	356	2.76
16	A'	226	221	2.06
17	A"	3078	3020	23.70
18	A"	3066	3008	7.55
19	A"	3038	2981	0.23
20	A"	1439	1412	11.83
21	A"	1269	1245	0.03
22	A"	1198	1176	0.21
23	A"	1057	1037	2.44
24	A"	841	825	0.18
25	A"	736	722	6.40
26	A"	222	217	0.01
27	A"	121	118	1.42

Unscaled Zero Point Vibrational Energy (zpe) 20394.7 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 20013.3 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
0.86841	0.08027	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	0.574	0.000
C2	0.898	-0.631	0.000
C3	2.351	-0.214	0.000
Cl4	-1.728	0.120	0.000
H5	0.168	1.199	0.893
H6	0.168	1.199	-0.893
H7	0.668	-1.251	-0.884
H8	0.668	-1.251	0.884
H9	3.020	-1.089	0.000
H10	2.597	0.391	-0.890
H11	2.597	0.391	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5025	2.4802	1.7871	1.1029	1.1029	2.1358	2.1358	3.4480	2.7511	2.7511
C2	1.5025		1.5122	2.7312	2.1629	2.1629	1.1047	1.1047	2.1714	2.1732	2.1732
C3	2.4802	1.5122		4.0935	2.7500	2.7500	2.1661	2.1661	1.1013	1.1038	1.1038
Cl4	1.7871	2.7312	4.0935		2.3580	2.3580	2.8991	2.8991	4.9000	4.4241	4.4241
H5	1.1029	2.1629	2.7500	2.3580		1.7859	3.0684	2.5013	3.7641	3.1190	2.5595
H6	1.1029	2.1629	2.7500	2.3580	1.7859		2.5013	3.0684	3.7641	2.5595	3.1190
H7	2.1358	1.1047	2.1661	2.8991	3.0684	2.5013		1.7688	2.5180	2.5336	3.0929
H8	2.1358	1.1047	2.1661	2.8991	2.5013	3.0684	1.7688		2.5180	3.0929	2.5336
H9	3.4480	2.1714	1.1013	4.9000	3.7641	3.7641	2.5180	2.5180		1.7785	1.7785
H10	2.7511	2.1732	1.1038	4.4241	3.1190	2.5595	2.5336	3.0929	1.7785		1.7791
H11	2.7511	2.1732	1.1038	4.4241	2.5595	3.1190	3.0929	2.5336	1.7785	1.7791

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	110.712	C1	C2	H7	109.053
C1	C2	H8	109.053	C2	C1	Cl4	111.957
C2	C1	H5	111.306	C2	C1	H6	111.306
C2	C3	H9	111.402	C2	C3	H10	111.395
C2	C3	H11	111.395	C3	C2	H7	110.770
C3	C2	H8	110.770	Cl4	C1	H5	106.959
Cl4	C1	H6	106.959	H5	C1	H6	108.116
H7	C2	H8	106.365	H9	C3	H10	107.519
H9	C3	H11	107.519	H10	C3	H11	107.397

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.378
2	C	-0.241
3	C	-0.435
4	Cl	-0.067
5	H	0.184
6	H	0.184
7	H	0.155
8	H	0.155
9	H	0.153
10	H	0.145
11	H	0.145

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

	x	y	z	Total
	2.227	0.287	0.000	2.246
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.967	0.110	0.000
y	0.110	-32.273	0.000
z	0.000	0.000	-32.515

Traceless
	x	y	z
x	-2.573	0.110	0.000
y	0.110	1.468	0.000
z	0.000	0.000	1.105

Polar
3z²-r²	2.210
x²-y²	-2.694
xy	0.110
xz	0.000
yz	0.000

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

	x	y	z
x	8.378	0.019	0.000
y	0.019	5.673	0.000
z	0.000	0.000	5.398

<r²> (average value of r²) Å²

<r²>	150.249
(<r²>)^1/2	12.258

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-576.933221
Energy at 298.15K	-576.940950
Nuclear repulsion energy	163.663322

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	3090	3032	11.07
2	A	3085	3028	8.22
3	A	3074	3017	16.30
4	A	3032	2975	12.98
5	A	3014	2958	8.66
6	A	2990	2934	16.23
7	A	2977	2922	12.00
8	A	1452	1424	8.45
9	A	1442	1415	11.94
10	A	1421	1394	4.76
11	A	1414	1388	6.57
12	A	1365	1340	12.65
13	A	1330	1305	1.66
14	A	1280	1256	23.84
15	A	1237	1214	2.88
16	A	1198	1176	0.60
17	A	1102	1082	3.04
18	A	1058	1038	0.97
19	A	1023	1004	1.69
20	A	904	887	13.37
21	A	853	837	2.25
22	A	775	760	26.23
23	A	671	658	12.87
24	A	421	413	1.25
25	A	297	291	0.69
26	A	225	221	1.60
27	A	147	144	0.85

Unscaled Zero Point Vibrational Energy (zpe) 20437.7 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 20055.6 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
0.39385	0.11378	0.09713

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	0.173	0.889	0.301
C2	-1.142	0.563	-0.349
C3	-1.748	-0.729	0.142
Cl4	1.422	-0.344	-0.068
H5	0.577	1.854	-0.043
H6	0.081	0.916	1.400
H7	-1.821	1.413	-0.143
H8	-1.003	0.535	-1.445
H9	-2.710	-0.939	-0.352
H10	-1.069	-1.574	-0.057
H11	-1.927	-0.696	1.231

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5029	2.5171	1.7933	1.1009	1.1031	2.1096	2.1350	3.4760	2.7815	2.7908
C2	1.5029		1.5092	2.7340	2.1707	2.1633	1.1073	1.1052	2.1716	2.1579	2.1674
C3	2.5171	1.5092		3.2007	3.4798	2.7634	2.1616	2.1612	1.1012	1.1027	1.1040
Cl4	1.7933	2.7340	3.2007		2.3546	2.3543	3.6893	2.9234	4.1842	2.7778	3.6097
H5	1.1009	2.1707	3.4798	2.3546		1.7912	2.4402	2.4896	4.3240	3.8019	3.7939
H6	1.1031	2.1633	2.7634	2.3543	1.7912		2.4994	3.0685	3.7819	3.1060	2.5810
H7	2.1096	1.1073	2.1616	3.6893	2.4402	2.4994		1.7711	2.5231	3.0811	2.5189
H8	2.1350	1.1052	2.1612	2.9234	2.4896	3.0685	1.7711		2.5064	2.5248	3.0869
H9	3.4760	2.1716	1.1012	4.1842	4.3240	3.7819	2.5231	2.5064		1.7839	1.7824
H10	2.7815	2.1579	1.1027	2.7778	3.8019	3.1060	3.0811	2.5248	1.7839		1.7799
H11	2.7908	2.1674	1.1040	3.6097	3.7939	2.5810	2.5189	3.0869	1.7824	1.7799

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	113.366	C1	C2	H7	106.863
C1	C2	H8	108.933	C2	C1	Cl4	111.783
C2	C1	H5	112.030	C2	C1	H6	111.297
C2	C3	H9	111.640	C2	C3	H10	110.444
C2	C3	H11	111.126	C3	C2	H7	110.469
C3	C2	H8	110.557	Cl4	C1	H5	106.421
Cl4	C1	H6	106.293	H5	C1	H6	108.722
H7	C2	H8	106.350	H9	C3	H10	108.084
H9	C3	H11	107.856	H10	C3	H11	107.532

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.372
2	C	-0.252
3	C	-0.422
4	Cl	-0.073
5	H	0.187
6	H	0.184
7	H	0.145
8	H	0.156
9	H	0.145
10	H	0.163
11	H	0.139

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

	x	y	z	Total
	-1.648	1.276	0.298	2.105
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.388	0.318	0.149
y	0.318	-31.564	0.394
z	0.149	0.394	-32.536

Traceless
	x	y	z
x	-2.338	0.318	0.149
y	0.318	1.898	0.394
z	0.149	0.394	0.440

Polar
3z²-r²	0.881
x²-y²	-2.824
xy	0.318
xz	0.149
yz	0.394

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

	x	y	z
x	7.431	-0.508	-0.112
y	-0.508	6.346	0.126
z	-0.112	0.126	5.509

<r²> (average value of r²) Å²

<r²>	127.519
(<r²>)^1/2	11.292

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-)