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)

Jump to S1C2

Energy calculated at G3B3

	hartrees
Energy at 0K	-578.461906
Energy at 298.15K	-578.455486
Nuclear repulsion energy	157.438995

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	2999	31.39
2	A'	3098	2975	25.16
3	A'	3063	2941	12.48
4	A'	3048	2927	21.76
5	A'	1539	1478	5.00
6	A'	1523	1462	0.49
7	A'	1517	1457	1.71
8	A'	1440	1383	1.54
9	A'	1394	1339	8.27
10	A'	1305	1253	31.19
11	A'	1128	1083	0.80
12	A'	1043	1001	2.12
13	A'	912	876	12.60
14	A'	731	702	43.29
15	A'	360	346	3.79
16	A'	234	225	2.27
17	A"	3157	3031	24.36
18	A"	3116	2993	37.43
19	A"	3094	2971	0.00
20	A"	1528	1467	7.30
21	A"	1336	1283	0.02
22	A"	1262	1212	0.28
23	A"	1110	1066	1.29
24	A"	881	846	0.07
25	A"	760	730	3.58
26	A"	226	217	0.02
27	A"	119	114	1.57

Unscaled Zero Point Vibrational Energy (zpe) 21021.8 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 20187.2 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 B3LYP/6-31G*

A	B	C
0.86268	0.07773	0.07428

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.588	0.000
C2	0.916	-0.629	0.000
C3	2.393	-0.213	0.000
Cl4	-1.757	0.114	0.000
H5	0.149	1.206	0.888
H6	0.149	1.206	-0.888
H7	0.697	-1.244	-0.880
H8	0.697	-1.244	0.880
H9	3.042	-1.095	0.000
H10	2.642	0.383	-0.886
H11	2.642	0.383	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5231	2.5237	1.8203	1.0926	1.0926	2.1486	2.1486	3.4767	2.7945	2.7945
C2	1.5231		1.5343	2.7751	2.1783	2.1783	1.0962	1.0962	2.1764	2.1882	2.1882
C3	2.5237	1.5343		4.1636	2.8000	2.8000	2.1716	2.1716	1.0951	1.0966	1.0966
Cl4	1.8203	2.7751	4.1636		2.3701	2.3701	2.9398	2.9398	4.9496	4.4963	4.4963
H5	1.0926	2.1783	2.8000	2.3701		1.7765	3.0712	2.5110	3.8021	3.1689	2.6257
H6	1.0926	2.1783	2.8000	2.3701	1.7765		2.5110	3.0712	3.8021	2.6257	3.1689
H7	2.1486	1.0962	2.1716	2.9398	3.0712	2.5110		1.7602	2.5095	2.5366	3.0908
H8	2.1486	1.0962	2.1716	2.9398	2.5110	3.0712	1.7602		2.5095	3.0908	2.5366
H9	3.4767	2.1764	1.0951	4.9496	3.8021	3.8021	2.5095	2.5095		1.7693	1.7693
H10	2.7945	2.1882	1.0966	4.4963	3.1689	2.6257	2.5366	3.0908	1.7693		1.7718
H11	2.7945	2.1882	1.0966	4.4963	2.6257	3.1689	3.0908	2.5366	1.7693	1.7718

picture of Propane, 1-chloro- state 1 conformation 1

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.355
2	C	-0.245
3	C	-0.452
4	Cl	-0.101
5	H	0.189
6	H	0.189
7	H	0.159
8	H	0.159
9	H	0.158
10	H	0.149
11	H	0.149

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

	x	y	z	Total
	2.346	0.321	0.000	2.368
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	154.180
(<r²>)^1/2	12.417

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at G3B3

	hartrees
Energy at 0K	-578.461998
Energy at 298.15K	-578.470076
Nuclear repulsion energy	161.259611

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3033	15.82
2	A	3135	3011	23.38
3	A	3118	2994	42.83
4	A	3101	2978	21.56
5	A	3082	2959	6.44
6	A	3052	2931	20.37
7	A	3032	2912	23.48
8	A	1537	1476	5.43
9	A	1530	1470	6.05
10	A	1511	1451	3.13
11	A	1507	1447	2.72
12	A	1445	1387	5.37
13	A	1400	1345	1.45
14	A	1356	1302	38.67
15	A	1301	1249	4.40
16	A	1252	1202	0.56
17	A	1120	1076	0.46
18	A	1096	1052	1.18
19	A	1056	1014	3.09
20	A	910	874	6.57
21	A	869	834	6.42
22	A	801	769	17.78
23	A	650	624	25.21
24	A	425	408	1.87
25	A	297	285	0.78
26	A	216	208	1.28
27	A	137	131	0.98

Unscaled Zero Point Vibrational Energy (zpe) 21046.0 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 20210.5 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 B3LYP/6-31G*

A	B	C
0.39507	0.10726	0.09252

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.177	0.886	0.309
C2	-1.156	0.562	-0.357
C3	-1.820	-0.722	0.144
Cl4	1.467	-0.347	-0.068
H5	0.574	1.844	-0.033
H6	0.089	0.906	1.398
H7	-1.815	1.422	-0.164
H8	-1.011	0.518	-1.444
H9	-2.784	-0.878	-0.352
H10	-1.191	-1.595	-0.055
H11	-2.002	-0.677	1.225

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5240	2.5687	1.8239	1.0917	1.0928	2.1156	2.1487	3.5091	2.8560	2.8338
C2	1.5240		1.5304	2.7907	2.1765	2.1791	1.1000	1.0966	2.1743	2.1784	2.1811
C3	2.5687	1.5304		3.3151	3.5132	2.8048	2.1655	2.1704	1.0953	1.0943	1.0969
Cl4	1.8239	2.7907	3.3151		2.3658	2.3697	3.7291	2.9635	4.2935	2.9363	3.7169
H5	1.0917	2.1765	3.5132	2.3658		1.7782	2.4290	2.5019	4.3341	3.8649	3.8176
H6	1.0928	2.1791	2.8048	2.3697	1.7782		2.5162	3.0717	3.8080	3.1631	2.6290
H7	2.1156	1.1000	2.1655	3.7291	2.4290	2.5162		1.7604	2.5029	3.0821	2.5241
H8	2.1487	1.0966	2.1704	2.9635	2.5019	3.0717	1.7604		2.5066	2.5340	3.0871
H9	3.5091	2.1743	1.0953	4.2935	4.3341	3.8080	2.5029	2.5066		1.7717	1.7713
H10	2.8560	2.1784	1.0943	2.9363	3.8649	3.1631	3.0821	2.5340	1.7717		1.7717
H11	2.8338	2.1811	1.0969	3.7169	3.8176	2.6290	2.5241	3.0871	1.7713	1.7717

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	114.491	C1	C2	H7	106.299
C1	C2	H8	109.082	C2	C1	Cl4	112.587
C2	C1	H5	111.595	C2	C1	H6	111.735
C2	C3	H9	110.715	C2	C3	H10	111.104
C2	C3	H11	111.162	C3	C2	H7	109.738
C3	C2	H8	110.352	Cl4	C1	H5	105.678
Cl4	C1	H6	105.905	H5	C1	H6	108.992
H7	C2	H8	106.511	H9	C3	H10	108.023
H9	C3	H11	107.796	H10	C3	H11	107.900

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.351
2	C	-0.252
3	C	-0.443
4	Cl	-0.106
5	H	0.191
6	H	0.189
7	H	0.147
8	H	0.160
9	H	0.149
10	H	0.172
11	H	0.144

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

	x	y	z	Total
	-1.779	1.336	0.315	2.247
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	132.389
(<r²>)^1/2	11.506

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

using model chemistry: G3B3

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: G3B3

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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