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 HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-577.204245
Energy at 298.15K	-577.212097
Nuclear repulsion energy	158.239362

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	2954	53.80
2	A'	3239	2949	21.53
3	A'	3194	2908	12.31
4	A'	3164	2881	32.72
5	A'	1607	1463	4.60
6	A'	1591	1449	1.81
7	A'	1589	1447	2.45
8	A'	1521	1385	0.21
9	A'	1486	1353	10.61
10	A'	1379	1256	32.76
11	A'	1197	1090	0.38
12	A'	1109	1010	1.36
13	A'	966	879	10.42
14	A'	775	706	60.62
15	A'	385	350	4.66
16	A'	255	232	2.37
17	A"	3308	3012	18.34
18	A"	3242	2952	51.70
19	A"	3217	2929	7.12
20	A"	1593	1450	6.67
21	A"	1415	1289	0.03
22	A"	1338	1218	0.21
23	A"	1175	1070	0.43
24	A"	928	845	0.05
25	A"	796	725	2.02
26	A"	252	229	0.02
27	A"	124	113	1.91

Unscaled Zero Point Vibrational Energy (zpe) 22043.7 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 20073.0 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 HF/aug-cc-pVDZ

A	B	C
0.86781	0.07859	0.07508

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.592	0.000
C2	0.907	-0.626	0.000
C3	2.383	-0.224	0.000
Cl4	-1.746	0.117	0.000
H5	0.141	1.203	0.886
H6	0.141	1.203	-0.886
H7	0.686	-1.235	-0.877
H8	0.686	-1.235	0.877
H9	3.018	-1.110	0.000
H10	2.635	0.366	-0.883
H11	2.635	0.366	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5190	2.5187	1.8094	1.0852	1.0852	2.1393	2.1393	3.4646	2.7878	2.7878
C2	1.5190		1.5293	2.7551	2.1720	2.1720	1.0900	1.0900	2.1652	2.1791	2.1791
C3	2.5187	1.5293		4.1426	2.8012	2.8012	2.1608	2.1608	1.0899	1.0916	1.0916
Cl4	1.8094	2.7551	4.1426		2.3505	2.3505	2.9170	2.9170	4.9190	4.4755	4.4755
H5	1.0852	2.1720	2.8012	2.3505		1.7715	3.0571	2.4978	3.7960	3.1696	2.6302
H6	1.0852	2.1720	2.8012	2.3505	1.7715		2.4978	3.0571	3.7960	2.6302	3.1696
H7	2.1393	1.0900	2.1608	2.9170	3.0571	2.4978		1.7537	2.4943	2.5219	3.0752
H8	2.1393	1.0900	2.1608	2.9170	2.4978	3.0571	1.7537		2.4943	3.0752	2.5219
H9	3.4646	2.1652	1.0899	4.9190	3.7960	3.7960	2.4943	2.4943		1.7623	1.7623
H10	2.7878	2.1791	1.0916	4.4755	3.1696	2.6302	2.5219	3.0752	1.7623		1.7659
H11	2.7878	2.1791	1.0916	4.4755	2.6302	3.1696	3.0752	2.5219	1.7623	1.7659

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	111.432	C1	C2	H7	109.054
C1	C2	H8	109.054	C2	C1	Cl4	111.442
C2	C1	H5	111.953	C2	C1	H6	111.953
C2	C3	H9	110.390	C2	C3	H10	111.393
C2	C3	H11	111.393	C3	C2	H7	110.037
C3	C2	H8	110.037	Cl4	C1	H5	105.864
Cl4	C1	H6	105.864	H5	C1	H6	109.412
H7	C2	H8	107.118	H9	C3	H10	107.770
H9	C3	H11	107.770	H10	C3	H11	107.971

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.081
2	C	0.247
3	C	0.340
4	Cl	-0.148
5	H	-0.006
6	H	-0.006
7	H	-0.067
8	H	-0.067
9	H	-0.085
10	H	-0.065
11	H	-0.065

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

	x	y	z	Total
	2.507	0.344	0.000	2.530
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.600	0.131	0.000
y	0.131	-32.881	0.000
z	0.000	0.000	-33.024

Traceless
	x	y	z
x	-3.648	0.131	0.000
y	0.131	1.931	0.000
z	0.000	0.000	1.717

Polar
3z²-r²	3.434
x²-y²	-3.719
xy	0.131
xz	0.000
yz	0.000

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

	x	y	z
x	9.501	0.021	0.000
y	0.021	6.819	0.000
z	0.000	0.000	6.466

<r²> (average value of r²) Å²

<r²>	153.228
(<r²>)^1/2	12.379

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-577.203750
Energy at 298.15K	-577.211704
Nuclear repulsion energy	161.966218

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3311	3015	13.18
2	A	3259	2967	41.70
3	A	3247	2957	38.22
4	A	3235	2945	43.93
5	A	3213	2926	6.38
6	A	3171	2887	23.40
7	A	3161	2878	38.94
8	A	1602	1459	2.65
9	A	1596	1454	7.82
10	A	1582	1441	4.91
11	A	1580	1439	2.49
12	A	1530	1393	5.15
13	A	1488	1355	0.17
14	A	1432	1304	39.75
15	A	1380	1257	5.21
16	A	1325	1206	0.96
17	A	1189	1083	0.28
18	A	1164	1060	0.66
19	A	1120	1020	4.03
20	A	962	876	5.27
21	A	918	836	6.50
22	A	844	769	17.23
23	A	688	626	37.15
24	A	451	410	2.55
25	A	316	288	0.89
26	A	228	208	1.10
27	A	137	125	1.11

Unscaled Zero Point Vibrational Energy (zpe) 22064.0 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 20091.5 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/aug-cc-pVDZ

A	B	C
0.40013	0.10782	0.09323

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.180	0.880	0.312
C2	-1.144	0.558	-0.361
C3	-1.823	-0.712	0.145
Cl4	1.461	-0.347	-0.067
H5	0.580	1.827	-0.031
H6	0.096	0.892	1.394
H7	-1.797	1.417	-0.178
H8	-0.991	0.502	-1.439
H9	-2.785	-0.849	-0.349
H10	-1.213	-1.592	-0.051
H11	-2.004	-0.657	1.221

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5199	2.5637	1.8132	1.0842	1.0855	2.1066	2.1400	3.4953	2.8603	2.8210
C2	1.5199		1.5263	2.7734	2.1662	2.1741	1.0939	1.0903	2.1616	2.1735	2.1719
C3	2.5637	1.5263		3.3105	3.5003	2.7946	2.1535	2.1617	1.0902	1.0886	1.0919
Cl4	1.8132	2.7734	3.3105		2.3461	2.3523	3.7061	2.9348	4.2844	2.9494	3.7092
H5	1.0842	2.1662	3.5003	2.3461		1.7722	2.4164	2.4917	4.3113	3.8609	3.7969
H6	1.0855	2.1741	2.7946	2.3523	1.7722		2.5155	3.0589	3.7900	3.1572	2.6145
H7	2.1066	1.0939	2.1535	3.7061	2.4164	2.5155		1.7539	2.4784	3.0679	2.5105
H8	2.1400	1.0903	2.1617	2.9348	2.4917	3.0589	1.7539		2.4958	2.5215	3.0726
H9	3.4953	2.1616	1.0902	4.2844	4.3113	3.7900	2.4784	2.4958		1.7638	1.7636
H10	2.8603	2.1735	1.0886	2.9494	3.8609	3.1572	3.0679	2.5215	1.7638		1.7653
H11	2.8210	2.1719	1.0919	3.7092	3.7969	2.6145	2.5105	3.0726	1.7636	1.7653

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	114.620	C1	C2	H7	106.257
C1	C2	H8	109.038	C2	C1	Cl4	112.330
C2	C1	H5	111.484	C2	C1	H6	112.046
C2	C3	H9	110.298	C2	C3	H10	111.347
C2	C3	H11	111.019	C3	C2	H7	109.443
C3	C2	H8	110.299	Cl4	C1	H5	105.355
Cl4	C1	H6	105.735	H5	C1	H6	109.524
H7	C2	H8	106.834	H9	C3	H10	108.095
H9	C3	H11	107.847	H10	C3	H11	108.108

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.040
2	C	0.126
3	C	0.389
4	Cl	-0.164
5	H	0.019
6	H	0.020
7	H	-0.061
8	H	-0.097
9	H	-0.076
10	H	-0.050
11	H	-0.066

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

	x	y	z	Total
	-1.914	1.452	0.344	2.427
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.662	0.349	0.167
y	0.349	-32.215	0.510
z	0.167	0.510	-33.103

Traceless
	x	y	z
x	-3.003	0.349	0.167
y	0.349	2.168	0.510
z	0.167	0.510	0.835

Polar
3z²-r²	1.670
x²-y²	-3.447
xy	0.349
xz	0.167
yz	0.510

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

	x	y	z
x	8.507	-0.429	-0.100
y	-0.429	7.392	0.075
z	-0.100	0.075	6.615

<r²> (average value of r²) Å²

<r²>	131.989
(<r²>)^1/2	11.489

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

using model chemistry: HF/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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