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/Def2TZVPP

	hartrees
Energy at 0K	-578.436531
Energy at 298.15K	-578.444026
HF Energy	-578.436531
Nuclear repulsion energy	157.913983

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3047	3010	23.42
2	A'	3001	2965	29.47
3	A'	2980	2943	8.58
4	A'	2968	2932	19.09
5	A'	1457	1439	7.86
6	A'	1441	1423	0.79
7	A'	1433	1416	1.28
8	A'	1359	1343	3.42
9	A'	1317	1301	4.40
10	A'	1233	1218	19.99
11	A'	1088	1074	0.50
12	A'	1019	1006	1.32
13	A'	884	874	14.81
14	A'	721	713	34.02
15	A'	352	348	2.74
16	A'	224	221	1.74
17	A"	3059	3022	24.74
18	A"	3036	3000	21.65
19	A"	3010	2974	0.09
20	A"	1445	1428	8.45
21	A"	1275	1260	0.02
22	A"	1202	1187	0.28
23	A"	1053	1041	1.24
24	A"	842	832	0.13
25	A"	730	721	3.90
26	A"	210	207	0.01
27	A"	114	112	1.25

Unscaled Zero Point Vibrational Energy (zpe) 20248.8 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 20003.8 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 PBEPBE/Def2TZVPP

A	B	C
0.86323	0.07843	0.07494

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.575	0.000
C2	0.896	-0.654	0.000
C3	2.380	-0.277	0.000
Cl4	-1.744	0.166	0.000
H5	0.188	1.193	0.889
H6	0.188	1.193	-0.889
H7	0.657	-1.270	-0.882
H8	0.657	-1.270	0.882
H9	3.018	-1.172	0.000
H10	2.646	0.317	-0.887
H11	2.646	0.317	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5206	2.5280	1.7916	1.0990	1.0990	2.1472	2.1472	3.4871	2.8028	2.8028
C2	1.5206		1.5312	2.7646	2.1683	2.1683	1.1017	1.1017	2.1845	2.1895	2.1895
C3	2.5280	1.5312		4.1482	2.7853	2.7853	2.1755	2.1755	1.0989	1.1007	1.1007
Cl4	1.7916	2.7646	4.1482		2.3616	2.3616	2.9331	2.9331	4.9468	4.4818	4.4818
H5	1.0990	2.1683	2.7853	2.3616		1.7788	3.0690	2.5065	3.7939	3.1570	2.6097
H6	1.0990	2.1683	2.7853	2.3616	1.7788		2.5065	3.0690	3.7939	2.6097	3.1570
H7	2.1472	1.1017	2.1755	2.9331	3.0690	2.5065		1.7632	2.5226	2.5450	3.0994
H8	2.1472	1.1017	2.1755	2.9331	2.5065	3.0690	1.7632		2.5226	3.0994	2.5450
H9	3.4871	2.1845	1.0989	4.9468	3.7939	3.7939	2.5226	2.5226		1.7731	1.7731
H10	2.8028	2.1895	1.1007	4.4818	3.1570	2.6097	2.5450	3.0994	1.7731		1.7746
H11	2.8028	2.1895	1.1007	4.4818	2.6097	3.1570	3.0994	2.5450	1.7731	1.7746

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	111.863	C1	C2	H7	108.886
C1	C2	H8	108.886	C2	C1	Cl4	112.914
C2	C1	H5	110.706	C2	C1	H6	110.706
C2	C3	H9	111.250	C2	C3	H10	111.539
C2	C3	H11	111.539	C3	C2	H7	110.367
C3	C2	H8	110.367	Cl4	C1	H5	107.123
Cl4	C1	H6	107.123	H5	C1	H6	108.049
H7	C2	H8	106.298	H9	C3	H10	107.429
H9	C3	H11	107.429	H10	C3	H11	107.431

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.092
2	C	-0.086
3	C	-0.262
4	Cl	-0.170
5	H	0.108
6	H	0.108
7	H	0.072
8	H	0.072
9	H	0.088
10	H	0.080
11	H	0.080

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

	x	y	z	Total
	2.101	0.229	0.000	2.113
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.554	0.122	0.000
y	0.122	-32.828	0.000
z	0.000	0.000	-32.878

Traceless
	x	y	z
x	-2.701	0.122	0.000
y	0.122	1.388	0.000
z	0.000	0.000	1.313

Polar
3z²-r²	2.626
x²-y²	-2.726
xy	0.122
xz	0.000
yz	0.000

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

	x	y	z
x	9.915	-0.072	0.000
y	-0.072	6.890	0.000
z	0.000	0.000	6.466

<r²> (average value of r²) Å²

<r²>	153.335
(<r²>)^1/2	12.383

Conformer 2 (gauche)

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Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-578.436590
Energy at 298.15K	-578.444235
HF Energy	-578.436590
Nuclear repulsion energy	161.870257

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3026	12.51
2	A	3053	3016	17.90
3	A	3041	3004	30.83
4	A	3009	2972	23.13
5	A	2994	2958	5.54
6	A	2972	2936	20.33
7	A	2952	2916	20.60
8	A	1455	1438	6.28
9	A	1448	1430	8.48
10	A	1429	1411	3.52
11	A	1422	1405	4.19
12	A	1363	1346	7.37
13	A	1330	1314	0.54
14	A	1284	1268	22.07
15	A	1236	1221	4.76
16	A	1196	1181	0.36
17	A	1077	1064	1.09
18	A	1047	1035	1.02
19	A	1019	1007	2.56
20	A	880	869	9.27
21	A	843	833	3.93
22	A	769	759	17.81
23	A	641	634	17.23
24	A	412	407	1.41
25	A	287	283	0.70
26	A	207	204	1.07
27	A	135	133	0.84

Unscaled Zero Point Vibrational Energy (zpe) 20279.8 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 20034.4 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/Def2TZVPP

A	B	C
0.39559	0.10874	0.09367

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.184	0.880	0.309
C2	-1.148	0.565	-0.357
C3	-1.815	-0.717	0.144
Cl4	1.457	-0.348	-0.068
H5	0.587	1.841	-0.029
H6	0.093	0.897	1.403
H7	-1.809	1.427	-0.165
H8	-1.000	0.520	-1.446
H9	-2.782	-0.876	-0.352
H10	-1.183	-1.592	-0.055
H11	-1.997	-0.671	1.227

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5223	2.5636	1.8079	1.0960	1.0974	2.1204	2.1483	3.5097	2.8475	2.8288
C2	1.5223		1.5288	2.7746	2.1787	2.1789	1.1036	1.1003	2.1786	2.1773	2.1810
C3	2.5636	1.5288		3.2990	3.5131	2.7982	2.1663	2.1728	1.0982	1.0975	1.0999
Cl4	1.8079	2.7746	3.2990		2.3559	2.3606	3.7177	2.9477	4.2806	2.9177	3.7024
H5	1.0960	2.1787	3.5131	2.3559		1.7847	2.4347	2.5050	4.3403	3.8622	3.8161
H6	1.0974	2.1789	2.7982	2.3606	1.7847		2.5214	3.0751	3.8064	3.1537	2.6182
H7	2.1204	1.1036	2.1663	3.7177	2.4347	2.5214		1.7657	2.5080	3.0851	2.5254
H8	2.1483	1.1003	2.1728	2.9477	2.5050	3.0751	1.7657		2.5142	2.5352	3.0919
H9	3.5097	2.1786	1.0982	4.2806	4.3403	3.8064	2.5080	2.5142		1.7766	1.7758
H10	2.8475	2.1773	1.0975	2.9177	3.8622	3.1537	3.0851	2.5352	1.7766		1.7764
H11	2.8288	2.1810	1.0999	3.7024	3.8161	2.6182	2.5254	3.0919	1.7758	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	114.329	C1	C2	H7	106.618
C1	C2	H8	108.938	C2	C1	Cl4	112.570
C2	C1	H5	111.600	C2	C1	H6	111.520
C2	C3	H9	110.996	C2	C3	H10	110.935
C2	C3	H11	111.081	C3	C2	H7	109.709
C3	C2	H8	110.411	Cl4	C1	H5	105.825
Cl4	C1	H6	106.087	H5	C1	H6	108.914
H7	C2	H8	106.482	H9	C3	H10	108.025
H9	C3	H11	107.779	H10	C3	H11	107.884

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.093
2	C	-0.086
3	C	-0.243
4	Cl	-0.177
5	H	0.120
6	H	0.104
7	H	0.063
8	H	0.071
9	H	0.083
10	H	0.086
11	H	0.071

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

	x	y	z	Total
	-1.589	1.213	0.265	2.017
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.888	0.160	0.120
y	0.160	-32.173	0.422
z	0.120	0.422	-32.978

Traceless
	x	y	z
x	-2.313	0.160	0.120
y	0.160	1.760	0.422
z	0.120	0.422	0.553

Polar
3z²-r²	1.105
x²-y²	-2.715
xy	0.160
xz	0.120
yz	0.422

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

	x	y	z
x	8.821	-0.387	-0.071
y	-0.387	7.570	0.094
z	-0.071	0.094	6.637

<r²> (average value of r²) Å²

<r²>	131.438
(<r²>)^1/2	11.465

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

using model chemistry: PBEPBE/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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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