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 PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-578.439228
Energy at 298.15K	-578.446736
Nuclear repulsion energy	157.739786

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3042	3021	24.40
2	A'	3000	2980	28.68
3	A'	2978	2957	9.01
4	A'	2966	2945	19.30
5	A'	1458	1447	7.43
6	A'	1441	1431	0.86
7	A'	1433	1423	1.24
8	A'	1359	1349	3.27
9	A'	1316	1307	4.42
10	A'	1232	1223	20.02
11	A'	1087	1080	0.50
12	A'	1017	1010	1.53
13	A'	884	878	15.17
14	A'	718	713	34.82
15	A'	351	348	2.79
16	A'	223	221	1.84
17	A"	3057	3036	25.01
18	A"	3033	3012	23.15
19	A"	3007	2986	0.08
20	A"	1445	1435	8.14
21	A"	1276	1267	0.00
22	A"	1202	1194	0.26
23	A"	1053	1045	1.10
24	A"	842	837	0.14
25	A"	730	725	4.04
26	A"	213	211	0.02
27	A"	114	113	1.34

Unscaled Zero Point Vibrational Energy (zpe) 20237.2 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 20097.5 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 PBEPBE/cc-pVTZ

A	B	C
0.86259	0.07822	0.07474

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.585	0.000
C2	0.911	-0.631	0.000
C3	2.386	-0.219	0.000
Cl4	-1.751	0.119	0.000
H5	0.151	1.205	0.892
H6	0.151	1.205	-0.892
H7	0.687	-1.249	-0.883
H8	0.687	-1.249	0.883
H9	3.038	-1.103	0.000
H10	2.635	0.379	-0.888
H11	2.635	0.379	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5195	2.5173	1.8116	1.0971	1.0971	2.1476	2.1476	3.4750	2.7887	2.7887
C2	1.5195		1.5313	2.7654	2.1784	2.1784	1.1000	1.1000	2.1785	2.1875	2.1875
C3	2.5173	1.5313		4.1501	2.7957	2.7957	2.1734	2.1734	1.0984	1.0998	1.0998
Cl4	1.8116	2.7654	4.1501		2.3648	2.3648	2.9313	2.9313	4.9419	4.4828	4.4828
H5	1.0971	2.1784	2.7957	2.3648		1.7843	3.0753	2.5115	3.8019	3.1658	2.6178
H6	1.0971	2.1784	2.7957	2.3648	1.7843		2.5115	3.0753	3.8019	2.6178	3.1658
H7	2.1476	1.1000	2.1734	2.9313	3.0753	2.5115		1.7654	2.5152	2.5391	3.0956
H8	2.1476	1.1000	2.1734	2.9313	2.5115	3.0753	1.7654		2.5152	3.0956	2.5391
H9	3.4750	2.1785	1.0984	4.9419	3.8019	3.8019	2.5152	2.5152		1.7743	1.7743
H10	2.7887	2.1875	1.0998	4.4828	3.1658	2.6178	2.5391	3.0956	1.7743		1.7764
H11	2.7887	2.1875	1.0998	4.4828	2.6178	3.1658	3.0956	2.5391	1.7743	1.7764

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	111.208	C1	C2	H7	109.095
C1	C2	H8	109.095	C2	C1	Cl4	111.937
C2	C1	H5	111.710	C2	C1	H6	111.710
C2	C3	H9	110.805	C2	C3	H10	111.432
C2	C3	H11	111.432	C3	C2	H7	110.302
C3	C2	H8	110.302	Cl4	C1	H5	106.172
Cl4	C1	H6	106.172	H5	C1	H6	108.825
H7	C2	H8	106.723	H9	C3	H10	107.638
H9	C3	H11	107.638	H10	C3	H11	107.715

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.100
2	C	-0.148
3	C	-0.296
4	Cl	-0.175
5	H	0.112
6	H	0.112
7	H	0.101
8	H	0.101
9	H	0.104
10	H	0.094
11	H	0.094

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

	x	y	z	Total
	2.159	0.252	0.000	2.173
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.635	0.100	0.000
y	0.100	-32.799	0.000
z	0.000	0.000	-32.878

Traceless
	x	y	z
x	-2.797	0.100	0.000
y	0.100	1.457	0.000
z	0.000	0.000	1.340

Polar
3z²-r²	2.679
x²-y²	-2.836
xy	0.100
xz	0.000
yz	0.000

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

	x	y	z
x	9.860	-0.043	0.000
y	-0.043	6.745	0.000
z	0.000	0.000	6.259

<r²> (average value of r²) Å²

<r²>	153.657
(<r²>)^1/2	12.396

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-578.439274
Energy at 298.15K	-578.446927
Nuclear repulsion energy	161.686221

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3062	3041	12.76
2	A	3050	3029	18.54
3	A	3038	3017	32.30
4	A	3009	2988	23.10
5	A	2993	2972	5.43
6	A	2970	2949	20.16
7	A	2950	2930	20.47
8	A	1456	1445	6.25
9	A	1448	1438	8.12
10	A	1429	1419	3.41
11	A	1422	1412	4.16
12	A	1362	1353	7.00
13	A	1329	1320	0.54
14	A	1283	1274	22.14
15	A	1235	1226	4.92
16	A	1195	1187	0.36
17	A	1076	1069	1.07
18	A	1047	1039	0.96
19	A	1018	1011	2.81
20	A	879	872	9.39
21	A	842	836	4.22
22	A	768	763	18.36
23	A	639	635	17.50
24	A	411	408	1.43
25	A	286	284	0.75
26	A	207	205	1.12
27	A	134	133	0.82

Unscaled Zero Point Vibrational Energy (zpe) 20267.0 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 20127.1 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 PBEPBE/cc-pVTZ

A	B	C
0.39484	0.10844	0.09340

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.177	0.885	0.309
C2	-1.151	0.563	-0.356
C3	-1.809	-0.721	0.144
Cl4	1.457	-0.347	-0.068
H5	0.581	1.845	-0.033
H6	0.092	0.901	1.403
H7	-1.814	1.425	-0.165
H8	-1.004	0.520	-1.446
H9	-2.770	-0.891	-0.359
H10	-1.167	-1.591	-0.047
H11	-1.999	-0.674	1.226

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5196	2.5598	1.8164	1.0956	1.0973	2.1166	2.1467	3.5060	2.8401	2.8305
C2	1.5196		1.5274	2.7774	2.1781	2.1797	1.1039	1.1006	2.1773	2.1766	2.1809
C3	2.5598	1.5274		3.2944	3.5108	2.7982	2.1680	2.1715	1.0982	1.0980	1.1001
Cl4	1.8164	2.7774	3.2944		2.3607	2.3635	3.7216	2.9510	4.2726	2.9043	3.7055
H5	1.0956	2.1781	3.5108	2.3607		1.7863	2.4349	2.5025	4.3388	3.8549	3.8196
H6	1.0973	2.1797	2.7982	2.3635	1.7863		2.5223	3.0758	3.8091	3.1463	2.6243
H7	2.1166	1.1039	2.1680	3.7216	2.4349	2.5223		1.7655	2.5137	3.0868	2.5249
H8	2.1467	1.1006	2.1715	2.9510	2.5025	3.0758	1.7655		2.5090	2.5376	3.0916
H9	3.5060	2.1773	1.0982	4.2726	4.3388	3.8091	2.5137	2.5090		1.7770	1.7759
H10	2.8401	2.1766	1.0980	2.9043	3.8549	3.1463	3.0868	2.5376	1.7770		1.7764
H11	2.8305	2.1809	1.1001	3.7055	3.8196	2.6243	2.5249	3.0916	1.7759	1.7764

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	114.300	C1	C2	H7	106.491
C1	C2	H8	108.977	C2	C1	Cl4	112.418
C2	C1	H5	111.764	C2	C1	H6	111.792
C2	C3	H9	110.989	C2	C3	H10	110.944
C2	C3	H11	111.152	C3	C2	H7	109.909
C3	C2	H8	110.383	Cl4	C1	H5	105.643
Cl4	C1	H6	105.764	H5	C1	H6	109.095
H7	C2	H8	106.424	H9	C3	H10	108.018
H9	C3	H11	107.770	H10	C3	H11	107.823

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.109
2	C	-0.152
3	C	-0.283
4	Cl	-0.174
5	H	0.121
6	H	0.112
7	H	0.090
8	H	0.099
9	H	0.099
10	H	0.109
11	H	0.088

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

	x	y	z	Total
	-1.634	1.239	0.274	2.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.917	0.194	0.130
y	0.194	-32.147	0.418
z	0.130	0.418	-32.976

Traceless
	x	y	z
x	-2.356	0.194	0.130
y	0.194	1.799	0.418
z	0.130	0.418	0.556

Polar
3z²-r²	1.113
x²-y²	-2.770
xy	0.194
xz	0.130
yz	0.418

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

	x	y	z
x	8.727	-0.434	-0.069
y	-0.434	7.436	0.115
z	-0.069	0.115	6.452

<r²> (average value of r²) Å²

<r²>	131.706
(<r²>)^1/2	11.476

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

using model chemistry: PBEPBE/cc-pVTZ

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: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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