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 HF/Def2TZVPP

	hartrees
Energy at 0K	-577.242622
Energy at 298.15K	-577.250476
HF Energy	-577.242622
Nuclear repulsion energy	158.988240

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	2929	47.96
2	A'	3225	2923	29.07
3	A'	3181	2884	12.28
4	A'	3158	2862	31.25
5	A'	1628	1476	5.66
6	A'	1616	1464	1.05
7	A'	1610	1459	1.99
8	A'	1538	1394	0.67
9	A'	1502	1361	9.36
10	A'	1400	1269	31.58
11	A'	1201	1088	0.57
12	A'	1100	997	1.46
13	A'	964	874	9.87
14	A'	788	714	55.53
15	A'	386	349	4.07
16	A'	255	231	2.19
17	A"	3287	2979	22.92
18	A"	3225	2923	52.24
19	A"	3200	2901	3.89
20	A"	1615	1464	6.84
21	A"	1428	1294	0.02
22	A"	1353	1226	0.29
23	A"	1189	1078	0.63
24	A"	937	849	0.04
25	A"	803	728	2.10
26	A"	251	227	0.01
27	A"	126	114	1.79

Unscaled Zero Point Vibrational Energy (zpe) 22097.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 20029.5 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 HF/Def2TZVPP

A	B	C
0.87731	0.07923	0.07569

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.578	0.000
C2	0.891	-0.649	0.000
C3	2.373	-0.286	0.000
Cl4	-1.737	0.168	0.000
H5	0.180	1.184	0.873
H6	0.180	1.184	-0.873
H7	0.655	-1.254	-0.868
H8	0.655	-1.254	0.868
H9	2.993	-1.173	0.000
H10	2.640	0.297	-0.874
H11	2.640	0.297	0.874

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5166	2.5255	1.7846	1.0779	1.0779	2.1301	2.1301	3.4674	2.7956	2.7956
C2	1.5166		1.5264	2.7519	2.1517	2.1517	1.0833	1.0833	2.1664	2.1728	2.1728
C3	2.5255	1.5264		4.1351	2.7810	2.7810	2.1544	2.1544	1.0820	1.0838	1.0838
Cl4	1.7846	2.7519	4.1351		2.3383	2.3383	2.9149	2.9149	4.9163	4.4656	4.4656
H5	1.0779	2.1517	2.7810	2.3383		1.7462	3.0330	2.4836	3.7724	3.1457	2.6159
H6	1.0779	2.1517	2.7810	2.3383	1.7462		2.4836	3.0330	3.7724	2.6159	3.1457
H7	2.1301	1.0833	2.1544	2.9149	3.0330	2.4836		1.7357	2.4950	2.5189	3.0625
H8	2.1301	1.0833	2.1544	2.9149	2.4836	3.0330	1.7357		2.4950	3.0625	2.5189
H9	3.4674	2.1664	1.0820	4.9163	3.7724	3.7724	2.4950	2.4950		1.7456	1.7456
H10	2.7956	2.1728	1.0838	4.4656	3.1457	2.6159	2.5189	3.0625	1.7456		1.7481
H11	2.7956	2.1728	1.0838	4.4656	2.6159	3.1457	3.0625	2.5189	1.7456	1.7481

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	112.181	C1	C2	H7	108.883
C1	C2	H8	108.883	C2	C1	Cl4	112.691
C2	C1	H5	110.927	C2	C1	H6	110.927
C2	C3	H9	111.165	C2	C3	H10	111.567
C2	C3	H11	111.567	C3	C2	H7	110.124
C3	C2	H8	110.124	Cl4	C1	H5	106.938
Cl4	C1	H6	106.938	H5	C1	H6	108.190
H7	C2	H8	106.469	H9	C3	H10	107.409
H9	C3	H11	107.409	H10	C3	H11	107.503

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.017
2	C	-0.028
3	C	-0.188
4	Cl	-0.203
5	H	0.074
6	H	0.074
7	H	0.041
8	H	0.041
9	H	0.068
10	H	0.053
11	H	0.053

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

	x	y	z	Total
	2.363	0.302	0.000	2.382
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.295	0.171	0.000
y	0.171	-32.704	0.000
z	0.000	0.000	-32.804

Traceless
	x	y	z
x	-3.541	0.171	0.000
y	0.171	1.845	0.000
z	0.000	0.000	1.696

Polar
3z²-r²	3.392
x²-y²	-3.591
xy	0.171
xz	0.000
yz	0.000

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

	x	y	z
x	8.947	0.027	0.000
y	0.027	6.273	0.000
z	0.000	0.000	5.957

<r²> (average value of r²) Å²

<r²>	151.994
(<r²>)^1/2	12.329

Conformer 2 (gauche)

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Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-577.242082
Energy at 298.15K	-577.250042
HF Energy	-577.242082
Nuclear repulsion energy	162.687472

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	2981	16.35
2	A	3243	2939	45.39
3	A	3233	2931	32.83
4	A	3219	2918	45.36
5	A	3195	2896	7.67
6	A	3163	2867	23.95
7	A	3151	2856	35.79
8	A	1624	1472	3.06
9	A	1619	1468	7.59
10	A	1607	1456	5.41
11	A	1601	1451	1.72
12	A	1544	1400	4.64
13	A	1504	1363	0.61
14	A	1452	1316	39.17
15	A	1393	1263	3.66
16	A	1339	1214	0.67
17	A	1197	1085	0.13
18	A	1173	1063	0.71
19	A	1118	1013	3.89
20	A	968	878	4.05
21	A	916	830	8.53
22	A	854	774	15.69
23	A	699	634	33.21
24	A	451	409	2.23
25	A	315	286	0.77
26	A	229	208	1.00
27	A	140	127	1.10

Unscaled Zero Point Vibrational Energy (zpe) 22116.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 20046.8 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 HF/Def2TZVPP

A	B	C
0.40488	0.10845	0.09389

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.188	0.863	0.312
C2	-1.140	0.557	-0.360
C3	-1.838	-0.700	0.144
Cl4	1.464	-0.345	-0.067
H5	0.583	1.809	-0.017
H6	0.098	0.879	1.386
H7	-1.780	1.417	-0.181
H8	-0.990	0.501	-1.432
H9	-2.795	-0.826	-0.346
H10	-1.247	-1.584	-0.048
H11	-2.019	-0.644	1.211

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5193	2.5647	1.7984	1.0764	1.0778	2.1026	2.1354	3.4910	2.8600	2.8197
C2	1.5193		1.5240	2.7712	2.1573	2.1643	1.0866	1.0832	2.1574	2.1665	2.1647
C3	2.5647	1.5240		3.3277	3.4907	2.7900	2.1427	2.1552	1.0826	1.0804	1.0844
Cl4	1.7984	2.7712	3.3277		2.3280	2.3406	3.6933	2.9329	4.2953	2.9807	3.7222
H5	1.0764	2.1573	3.4907	2.3280		1.7519	2.4010	2.4874	4.2973	3.8555	3.7812
H6	1.0778	2.1643	2.7900	2.3406	1.7519		2.5042	3.0440	3.7785	3.1516	2.6133
H7	2.1026	1.0866	2.1427	3.6933	2.4010	2.5042		1.7391	2.4677	3.0508	2.4988
H8	2.1354	1.0832	2.1552	2.9329	2.4874	3.0440	1.7391		2.4898	2.5159	3.0588
H9	3.4910	2.1574	1.0826	4.2953	4.2973	3.7785	2.4677	2.4898		1.7492	1.7498
H10	2.8600	2.1665	1.0804	2.9807	3.8555	3.1516	3.0508	2.5159	1.7492		1.7511
H11	2.8197	2.1647	1.0844	3.7222	3.7812	2.6133	2.4988	3.0588	1.7498	1.7511

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	114.857	C1	C2	H7	106.396
C1	C2	H8	109.120	C2	C1	Cl4	113.023
C2	C1	H5	111.273	C2	C1	H6	111.763
C2	C3	H9	110.578	C2	C3	H10	111.444
C2	C3	H11	111.051	C3	C2	H7	109.175
C3	C2	H8	110.361	Cl4	C1	H5	105.381
Cl4	C1	H6	106.220	H5	C1	H6	108.829
H7	C2	H8	106.543	H9	C3	H10	107.939
H9	C3	H11	107.704	H10	C3	H11	107.977

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.012
2	C	-0.035
3	C	-0.179
4	Cl	-0.211
5	H	0.090
6	H	0.072
7	H	0.035
8	H	0.041
9	H	0.061
10	H	0.070
11	H	0.044

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

	x	y	z	Total
	-1.798	1.390	0.332	2.297
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.367	0.333	0.162
y	0.333	-32.097	0.477
z	0.162	0.477	-32.888

Traceless
	x	y	z
x	-2.874	0.333	0.162
y	0.333	2.031	0.477
z	0.162	0.477	0.843

Polar
3z²-r²	1.687
x²-y²	-3.270
xy	0.333
xz	0.162
yz	0.477

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

	x	y	z
x	7.944	-0.478	-0.123
y	-0.478	6.918	0.112
z	-0.123	0.112	6.091

<r²> (average value of r²) Å²

<r²>	131.072
(<r²>)^1/2	11.449

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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