CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	anti	¹A^'
1	2	no	gauche	¹A

Conformer 1 (anti)

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Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-578.726839
Energy at 298.15K	-578.734486
Nuclear repulsion energy	158.478672

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3007	23.85
2	A'	3115	2964	25.43
3	A'	3089	2939	9.90
4	A'	3070	2921	20.80
5	A'	1523	1449	6.77
6	A'	1508	1435	0.89
7	A'	1503	1430	1.84
8	A'	1427	1358	2.14
9	A'	1389	1322	10.88
10	A'	1298	1235	22.58
11	A'	1134	1079	0.79
12	A'	1063	1011	2.02
13	A'	922	877	15.62
14	A'	759	723	38.84
15	A'	367	349	3.17
16	A'	235	224	2.19
17	A"	3183	3028	21.03
18	A"	3153	3000	28.08
19	A"	3130	2978	0.02
20	A"	1514	1441	8.60
21	A"	1332	1268	0.03
22	A"	1258	1197	0.22
23	A"	1110	1056	1.41
24	A"	878	835	0.13
25	A"	757	720	4.56
26	A"	228	217	0.02
27	A"	121	115	1.54

Unscaled Zero Point Vibrational Energy (zpe) 21111.9 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 20088.0 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 mPW1PW91/6-31G**

A	B	C
0.86970	0.07894	0.07542

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.583	0.000
C2	0.902	-0.636	0.000
C3	2.374	-0.233	0.000
Cl4	-1.741	0.130	0.000
H5	0.159	1.199	0.886
H6	0.159	1.199	-0.886
H7	0.677	-1.248	-0.878
H8	0.677	-1.248	0.878
H9	3.017	-1.117	0.000
H10	2.627	0.360	-0.884
H11	2.627	0.360	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5166	2.5107	1.7992	1.0910	1.0910	2.1407	2.1407	3.4625	2.7801	2.7801
C2	1.5166		1.5262	2.7524	2.1693	2.1693	1.0939	1.0939	2.1683	2.1786	2.1786
C3	2.5107	1.5262		4.1317	2.7830	2.7830	2.1639	2.1639	1.0923	1.0938	1.0938
Cl4	1.7992	2.7524	4.1317		2.3533	2.3533	2.9189	2.9189	4.9186	4.4622	4.4622
H5	1.0910	2.1693	2.7830	2.3533		1.7727	3.0612	2.5015	3.7835	3.1507	2.6065
H6	1.0910	2.1693	2.7830	2.3533	1.7727		2.5015	3.0612	3.7835	2.6065	3.1507
H7	2.1407	1.0939	2.1639	2.9189	3.0612	2.5015		1.7565	2.5025	2.5273	3.0808
H8	2.1407	1.0939	2.1639	2.9189	2.5015	3.0612	1.7565		2.5025	3.0808	2.5273
H9	3.4625	2.1683	1.0923	4.9186	3.7835	3.7835	2.5025	2.5025		1.7646	1.7646
H10	2.7801	2.1786	1.0938	4.4622	3.1507	2.6065	2.5273	3.0808	1.7646		1.7674
H11	2.7801	2.1786	1.0938	4.4622	2.6065	3.1507	3.0808	2.5273	1.7646	1.7674

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	111.196	C1	C2	H7	109.102
C1	C2	H8	109.102	C2	C1	Cl4	111.937
C2	C1	H5	111.549	C2	C1	H6	111.549
C2	C3	H9	110.707	C2	C3	H10	111.444
C2	C3	H11	111.444	C3	C2	H7	110.262
C3	C2	H8	110.262	Cl4	C1	H5	106.432
Cl4	C1	H6	106.432	H5	C1	H6	108.662
H7	C2	H8	106.805	H9	C3	H10	107.643
H9	C3	H11	107.643	H10	C3	H11	107.783

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.352
2	C	-0.243
3	C	-0.407
4	Cl	-0.083
5	H	0.181
6	H	0.181
7	H	0.152
8	H	0.152
9	H	0.146
10	H	0.137
11	H	0.137

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

	x	y	z	Total
	2.327	0.295	0.000	2.346
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.197	0.147	0.000
y	0.147	-32.098	0.000
z	0.000	0.000	-32.348

Traceless
	x	y	z
x	-2.973	0.147	0.000
y	0.147	1.674	0.000
z	0.000	0.000	1.299

Polar
3z²-r²	2.598
x²-y²	-3.099
xy	0.147
xz	0.000
yz	0.000

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

	x	y	z
x	8.188	0.037	0.000
y	0.037	5.482	0.000
z	0.000	0.000	5.233

<r²> (average value of r²) Å²

<r²>	152.119
(<r²>)^1/2	12.334

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-578.726721
Energy at 298.15K	-578.734503
Nuclear repulsion energy	162.429208

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3030	12.23
2	A	3170	3016	18.58
3	A	3155	3002	32.02
4	A	3124	2972	21.39
5	A	3113	2962	5.72
6	A	3075	2926	19.67
7	A	3065	2917	20.47
8	A	1522	1449	6.06
9	A	1516	1443	7.89
10	A	1496	1424	3.83
11	A	1491	1419	4.25
12	A	1433	1363	7.36
13	A	1393	1325	0.47
14	A	1349	1283	31.97
15	A	1298	1235	2.80
16	A	1251	1190	0.65
17	A	1124	1070	0.75
18	A	1100	1046	1.56
19	A	1063	1011	2.78
20	A	915	871	10.14
21	A	877	834	4.62
22	A	802	763	21.36
23	A	675	643	19.25
24	A	428	407	1.55
25	A	299	285	0.71
26	A	218	208	1.24
27	A	139	132	0.97

Unscaled Zero Point Vibrational Energy (zpe) 21136.8 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 20111.7 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 mPW1PW91/6-31G**

A	B	C
0.39861	0.10935	0.09420

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.183	0.879	0.307
C2	-1.146	0.563	-0.355
C3	-1.804	-0.717	0.144
Cl4	1.450	-0.347	-0.068
H5	0.581	1.835	-0.033
H6	0.094	0.901	1.395
H7	-1.803	1.420	-0.160
H8	-1.002	0.520	-1.439
H9	-2.765	-0.877	-0.351
H10	-1.173	-1.585	-0.056
H11	-1.985	-0.673	1.222

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5174	2.5532	1.8026	1.0901	1.0913	2.1098	2.1406	3.4933	2.8359	2.8187
C2	1.5174		1.5229	2.7652	2.1685	2.1704	1.0972	1.0944	2.1667	2.1691	2.1722
C3	2.5532	1.5229		3.2815	3.4970	2.7895	2.1579	2.1625	1.0924	1.0920	1.0941
Cl4	1.8026	2.7652	3.2815		2.3488	2.3525	3.7023	2.9402	4.2573	2.9005	3.6836
H5	1.0901	2.1685	3.4970	2.3488		1.7745	2.4226	2.4926	4.3184	3.8438	3.8013
H6	1.0913	2.1704	2.7895	2.3525	1.7745		2.5063	3.0620	3.7916	3.1445	2.6131
H7	2.1098	1.0972	2.1579	3.7023	2.4226	2.5063		1.7566	2.4974	3.0721	2.5145
H8	2.1406	1.0944	2.1625	2.9402	2.4926	3.0620	1.7566		2.4984	2.5248	3.0772
H9	3.4933	2.1667	1.0924	4.2573	4.3184	3.7916	2.4974	2.4984		1.7672	1.7667
H10	2.8359	2.1691	1.0920	2.9005	3.8438	3.1445	3.0721	2.5248	1.7672		1.7675
H11	2.8187	2.1722	1.0941	3.6836	3.8013	2.6131	2.5145	3.0772	1.7667	1.7675

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	114.243	C1	C2	H7	106.490
C1	C2	H8	109.016	C2	C1	Cl4	112.513
C2	C1	H5	111.491	C2	C1	H6	111.564
C2	C3	H9	110.814	C2	C3	H10	111.028
C2	C3	H11	111.148	C3	C2	H7	109.832
C3	C2	H8	110.360	Cl4	C1	H5	105.943
Cl4	C1	H6	106.146	H5	C1	H6	108.869
H7	C2	H8	106.557	H9	C3	H10	107.999
H9	C3	H11	107.806	H10	C3	H11	107.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.347
2	C	-0.251
3	C	-0.396
4	Cl	-0.090
5	H	0.183
6	H	0.180
7	H	0.141
8	H	0.153
9	H	0.137
10	H	0.158
11	H	0.132

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

	x	y	z	Total
	-1.757	1.325	0.316	2.223
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.486	0.370	0.165
y	0.370	-31.440	0.419
z	0.165	0.419	-32.361

Traceless
	x	y	z
x	-2.585	0.370	0.165
y	0.370	1.983	0.419
z	0.165	0.419	0.602

Polar
3z²-r²	1.204
x²-y²	-3.046
xy	0.370
xz	0.165
yz	0.419

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

	x	y	z
x	7.208	-0.572	-0.135
y	-0.572	6.160	0.136
z	-0.135	0.136	5.337

<r²> (average value of r²) Å²

<r²>	130.404
(<r²>)^1/2	11.419

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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