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/3-21G*

	hartrees
Energy at 0K	-574.217368
Energy at 298.15K	-574.224987
Nuclear repulsion energy	158.565493

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3020	11.40
2	A'	3017	2963	18.96
3	A'	3001	2947	1.79
4	A'	2983	2929	10.66
5	A'	1504	1477	16.76
6	A'	1488	1461	5.34
7	A'	1473	1447	3.06
8	A'	1399	1374	20.13
9	A'	1337	1313	5.30
10	A'	1264	1241	10.91
11	A'	1121	1101	3.92
12	A'	1049	1030	3.17
13	A'	916	899	22.01
14	A'	736	723	31.29
15	A'	368	362	3.44
16	A'	234	230	1.78
17	A"	3084	3028	15.63
18	A"	3062	3006	8.28
19	A"	3037	2982	0.29
20	A"	1498	1471	16.66
21	A"	1314	1290	0.02
22	A"	1238	1215	0.04
23	A"	1085	1066	3.34
24	A"	872	857	0.28
25	A"	759	745	9.95
26	A"	229	225	0.04
27	A"	121	119	1.41

Unscaled Zero Point Vibrational Energy (zpe) 20630.8 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 20259.5 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/3-21G*

A	B	C
0.85334	0.07983	0.07620

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.584	0.000
C2	0.903	-0.629	0.000
C3	2.362	-0.189	0.000
Cl4	-1.735	0.100	0.000
H5	0.167	1.202	0.899
H6	0.167	1.202	-0.899
H7	0.680	-1.245	-0.891
H8	0.680	-1.245	0.891
H9	3.038	-1.061	0.000
H10	2.588	0.420	-0.894
H11	2.588	0.420	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5124	2.4854	1.8013	1.1034	1.1034	2.1452	2.1452	3.4551	2.7428	2.7428
C2	1.5124		1.5239	2.7368	2.1683	2.1683	1.1057	1.1057	2.1786	2.1768	2.1768
C3	2.4854	1.5239		4.1072	2.7498	2.7498	2.1763	2.1763	1.1034	1.1055	1.1055
Cl4	1.8013	2.7368	4.1072		2.3747	2.3747	2.9044	2.9044	4.9124	4.4258	4.4258
H5	1.1034	2.1683	2.7498	2.3747		1.7982	3.0746	2.4997	3.7647	3.1126	2.5439
H6	1.1034	2.1683	2.7498	2.3747	1.7982		2.4997	3.0746	3.7647	2.5439	3.1126
H7	2.1452	1.1057	2.1763	2.9044	3.0746	2.4997		1.7820	2.5274	2.5316	3.0979
H8	2.1452	1.1057	2.1763	2.9044	2.4997	3.0746	1.7820		2.5274	3.0979	2.5316
H9	3.4551	2.1786	1.1034	4.9124	3.7647	3.7647	2.5274	2.5274		1.7879	1.7879
H10	2.7428	2.1768	1.1055	4.4258	3.1126	2.5439	2.5316	3.0979	1.7879		1.7890
H11	2.7428	2.1768	1.1055	4.4258	2.5439	3.1126	3.0979	2.5316	1.7879	1.7890

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	109.882	C1	C2	H7	109.054
C1	C2	H8	109.054	C2	C1	Cl4	111.065
C2	C1	H5	111.017	C2	C1	H6	111.017
C2	C3	H9	111.022	C2	C3	H10	110.759
C2	C3	H11	110.759	C3	C2	H7	110.704
C3	C2	H8	110.704	Cl4	C1	H5	107.224
Cl4	C1	H6	107.224	H5	C1	H6	109.142
H7	C2	H8	107.384	H9	C3	H10	108.079
H9	C3	H11	108.079	H10	C3	H11	108.028

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.532
2	C	-0.441
3	C	-0.633
4	Cl	-0.052
5	H	0.260
6	H	0.260
7	H	0.237
8	H	0.237
9	H	0.229
10	H	0.217
11	H	0.217

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

	x	y	z	Total
	2.291	0.333	0.000	2.315
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.158	0.138	0.000
y	0.138	-32.368	0.000
z	0.000	0.000	-32.632

Traceless
	x	y	z
x	-2.658	0.138	0.000
y	0.138	1.528	0.000
z	0.000	0.000	1.130

Polar
3z²-r²	2.260
x²-y²	-2.790
xy	0.138
xz	0.000
yz	0.000

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

	x	y	z
x	7.896	0.087	0.000
y	0.087	5.227	0.000
z	0.000	0.000	5.004

<r²> (average value of r²) Å²

<r²>	151.074
(<r²>)^1/2	12.291

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-574.218763
Energy at 298.15K	-574.226574
Nuclear repulsion energy	163.466095

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	3030	6.34
2	A	3079	3024	9.92
3	A	3067	3012	15.48
4	A	3033	2979	5.95
5	A	3015	2961	6.52
6	A	2986	2933	14.36
7	A	2980	2926	6.12
8	A	1506	1479	13.24
9	A	1497	1471	15.49
10	A	1468	1441	17.21
11	A	1464	1437	4.28
12	A	1400	1375	24.73
13	A	1356	1332	0.16
14	A	1319	1295	15.55
15	A	1265	1242	2.43
16	A	1234	1212	0.35
17	A	1108	1088	0.93
18	A	1073	1054	2.71
19	A	1058	1039	2.15
20	A	909	893	13.87
21	A	872	856	4.88
22	A	796	782	27.98
23	A	654	643	16.91
24	A	435	427	1.26
25	A	304	298	0.80
26	A	238	234	1.61
27	A	153	151	0.78

Unscaled Zero Point Vibrational Energy (zpe) 20677.1 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 20304.9 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 LSDA/3-21G*

A	B	C
0.38469	0.11518	0.09785

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.165	0.906	0.309
C2	-1.149	0.567	-0.360
C3	-1.722	-0.746	0.148
Cl4	1.414	-0.343	-0.070
H5	0.568	1.871	-0.037
H6	0.057	0.921	1.407
H7	-1.852	1.400	-0.156
H8	-0.995	0.523	-1.455
H9	-2.670	-0.993	-0.358
H10	-1.001	-1.563	-0.035
H11	-1.911	-0.692	1.236

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5125	2.5126	1.8064	1.1019	1.1037	2.1274	2.1448	3.4768	2.7513	2.7787
C2	1.5125		1.5197	2.7349	2.1804	2.1684	1.1087	1.1063	2.1790	2.1591	2.1711
C3	2.5126	1.5197		3.1694	3.4824	2.7434	2.1708	2.1699	1.1031	1.1048	1.1057
Cl4	1.8064	2.7349	3.1694		2.3701	2.3706	3.7025	2.9102	4.1460	2.7059	3.5893
H5	1.1019	2.1804	3.4824	2.3701		1.8027	2.4683	2.5040	4.3353	3.7753	3.7863
H6	1.1037	2.1684	2.7434	2.3706	1.8027		2.5132	3.0746	3.7704	3.0602	2.5499
H7	2.1274	1.1087	2.1708	3.7025	2.4683	2.5132		1.7856	2.5369	3.0844	2.5137
H8	2.1448	1.1063	2.1699	2.9102	2.5040	3.0746	1.7856		2.5120	2.5233	3.0915
H9	3.4768	2.1790	1.1031	4.1460	4.3353	3.7704	2.5369	2.5120		1.7934	1.7914
H10	2.7513	2.1591	1.1048	2.7059	3.7753	3.0602	3.0844	2.5233	1.7934		1.7892
H11	2.7787	2.1711	1.1057	3.5893	3.7863	2.5499	2.5137	3.0915	1.7914	1.7892

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	111.916	C1	C2	H7	107.509
C1	C2	H8	108.987	C2	C1	Cl4	110.671
C2	C1	H5	112.068	C2	C1	H6	110.993
C2	C3	H9	111.369	C2	C3	H10	109.695
C2	C3	H11	110.584	C3	C2	H7	110.385
C3	C2	H8	110.457	Cl4	C1	H5	106.644
Cl4	C1	H6	106.596	H5	C1	H6	109.635
H7	C2	H8	107.437	H9	C3	H10	108.636
H9	C3	H11	108.396	H10	C3	H11	108.075

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.530
2	C	-0.448
3	C	-0.626
4	Cl	-0.057
5	H	0.264
6	H	0.260
7	H	0.230
8	H	0.237
9	H	0.219
10	H	0.239
11	H	0.211

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

	x	y	z	Total
	-1.673	1.306	0.316	2.146
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.586	0.328	0.128
y	0.328	-31.613	0.424
z	0.128	0.424	-32.642

Traceless
	x	y	z
x	-2.458	0.328	0.128
y	0.328	2.001	0.424
z	0.128	0.424	0.457

Polar
3z²-r²	0.915
x²-y²	-2.973
xy	0.328
xz	0.128
yz	0.424

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

	x	y	z
x	6.938	-0.551	-0.136
y	-0.551	5.913	0.139
z	-0.136	0.139	5.096

<r²> (average value of r²) Å²

<r²>	126.988
(<r²>)^1/2	11.269

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

using model chemistry: LSDA/3-21G*

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/3-21G*

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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