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 wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-578.767575
Energy at 298.15K	-578.775231
HF Energy	-578.767575
Nuclear repulsion energy	158.688785

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	2993	26.85
2	A'	3103	2968	21.89
3	A'	3067	2934	10.88
4	A'	3046	2914	23.30
5	A'	1505	1440	8.30
6	A'	1490	1426	0.99
7	A'	1482	1418	2.45
8	A'	1417	1356	2.28
9	A'	1383	1323	7.79
10	A'	1289	1233	20.05
11	A'	1129	1080	0.58
12	A'	1052	1006	1.45
13	A'	915	876	13.61
14	A'	762	729	35.15
15	A'	369	353	2.70
16	A'	240	230	1.91
17	A"	3164	3027	13.51
18	A"	3121	2986	33.38
19	A"	3100	2965	0.52
20	A"	1509	1444	8.42
21	A"	1330	1272	0.02
22	A"	1251	1197	0.16
23	A"	1098	1051	0.80
24	A"	871	834	0.15
25	A"	739	707	3.22
26	A"	231	221	0.00
27	A"	112	107	1.58

Unscaled Zero Point Vibrational Energy (zpe) 20951.9 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 20042.6 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.87159	0.07915	0.07562

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.575	0.000
C2	0.896	-0.647	0.000
C3	2.371	-0.264	0.000
Cl4	-1.739	0.156	0.000
H5	0.182	1.186	0.882
H6	0.182	1.186	-0.882
H7	0.663	-1.257	-0.875
H8	0.663	-1.257	0.875
H9	3.007	-1.149	0.000
H10	2.630	0.327	-0.881
H11	2.630	0.327	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5148	2.5151	1.7884	1.0886	1.0886	2.1358	2.1358	3.4657	2.7844	2.7844
C2	1.5148		1.5246	2.7537	2.1555	2.1555	1.0921	1.0921	2.1699	2.1754	2.1754
C3	2.5151	1.5246		4.1312	2.7698	2.7698	2.1614	2.1614	1.0897	1.0918	1.0918
Cl4	1.7884	2.7537	4.1312		2.3513	2.3513	2.9205	2.9205	4.9213	4.4596	4.4596
H5	1.0886	2.1555	2.7698	2.3513		1.7649	3.0477	2.4897	3.7693	3.1366	2.5939
H6	1.0886	2.1555	2.7698	2.3513	1.7649		2.4897	3.0477	3.7693	2.5939	3.1366
H7	2.1358	1.0921	2.1614	2.9205	3.0477	2.4897		1.7505	2.5041	2.5256	3.0762
H8	2.1358	1.0921	2.1614	2.9205	2.4897	3.0477	1.7505		2.5041	3.0762	2.5256
H9	3.4657	2.1699	1.0897	4.9213	3.7693	3.7693	2.5041	2.5041		1.7599	1.7599
H10	2.7844	2.1754	1.0918	4.4596	3.1366	2.5939	2.5256	3.0762	1.7599		1.7620
H11	2.7844	2.1754	1.0918	4.4596	2.5939	3.1366	3.0762	2.5256	1.7599	1.7620

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	111.687	C1	C2	H7	108.948
C1	C2	H8	108.948	C2	C1	Cl4	112.690
C2	C1	H5	110.714	C2	C1	H6	110.714
C2	C3	H9	111.108	C2	C3	H10	111.420
C2	C3	H11	111.420	C3	C2	H7	110.286
C3	C2	H8	110.286	Cl4	C1	H5	107.104
Cl4	C1	H6	107.104	H5	C1	H6	108.315
H7	C2	H8	106.536	H9	C3	H10	107.552
H9	C3	H11	107.552	H10	C3	H11	107.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.268
2	C	-0.262
3	C	-0.934
4	Cl	-0.340
5	H	0.238
6	H	0.238
7	H	0.266
8	H	0.266
9	H	0.253
10	H	0.272
11	H	0.272

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

	x	y	z	Total
	2.271	0.273	0.000	2.288
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.648	0.108	0.000
y	0.108	-32.575	0.000
z	0.000	0.000	-32.641

Traceless
	x	y	z
x	-3.040	0.108	0.000
y	0.108	1.570	0.000
z	0.000	0.000	1.470

Polar
3z²-r²	2.941
x²-y²	-3.073
xy	0.108
xz	0.000
yz	0.000

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

	x	y	z
x	9.976	-0.050	0.000
y	-0.050	7.293	0.000
z	0.000	0.000	6.897

<r²> (average value of r²) Å²

<r²>	151.989
(<r²>)^1/2	12.328

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-578.767607
Energy at 298.15K	-578.775424
HF Energy	-578.767607
Nuclear repulsion energy	162.656550

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3027	9.37
2	A	3138	3001	21.74
3	A	3127	2991	36.52
4	A	3106	2972	19.57
5	A	3093	2959	3.58
6	A	3054	2922	18.48
7	A	3050	2917	24.62
8	A	1514	1448	6.29
9	A	1511	1446	9.01
10	A	1484	1419	2.65
11	A	1481	1417	5.93
12	A	1422	1361	6.66
13	A	1390	1330	0.04
14	A	1341	1282	26.88
15	A	1289	1233	2.03
16	A	1249	1194	0.64
17	A	1119	1070	0.44
18	A	1093	1045	0.88
19	A	1058	1012	3.43
20	A	916	876	8.25
21	A	869	831	4.91
22	A	797	762	17.81
23	A	674	645	16.82
24	A	429	410	1.48
25	A	305	292	0.50
26	A	230	220	1.04
27	A	134	128	1.01

Unscaled Zero Point Vibrational Energy (zpe) 21017.7 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 20105.5 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.39883	0.10980	0.09453

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.180	0.877	0.309
C2	-1.145	0.562	-0.357
C3	-1.805	-0.716	0.144
Cl4	1.452	-0.345	-0.068
H5	0.578	1.830	-0.027
H6	0.088	0.892	1.392
H7	-1.803	1.414	-0.163
H8	-1.001	0.516	-1.438
H9	-2.771	-0.866	-0.337
H10	-1.183	-1.585	-0.067
H11	-1.969	-0.672	1.222

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5165	2.5502	1.8030	1.0861	1.0877	2.1077	2.1389	3.4874	2.8390	2.8023
C2	1.5165		1.5223	2.7658	2.1654	2.1657	1.0938	1.0911	2.1634	2.1663	2.1665
C3	2.5502	1.5223		3.2843	3.4912	2.7793	2.1519	2.1598	1.0893	1.0890	1.0913
Cl4	1.8030	2.7658	3.2843		2.3439	2.3499	3.7004	2.9382	4.2629	2.9122	3.6706
H5	1.0861	2.1654	3.4912	2.3439		1.7705	2.4208	2.4921	4.3105	3.8427	3.7828
H6	1.0877	2.1657	2.7793	2.3499	1.7705		2.5029	3.0554	3.7750	3.1432	2.5897
H7	2.1077	1.0938	2.1519	3.7004	2.4208	2.5029		1.7532	2.4832	3.0637	2.5094
H8	2.1389	1.0911	2.1598	2.9382	2.4921	3.0554	1.7532		2.5008	2.5151	3.0695
H9	3.4874	2.1634	1.0893	4.2629	4.3105	3.7750	2.4832	2.5008		1.7632	1.7632
H10	2.8390	2.1663	1.0890	2.9122	3.8427	3.1432	3.0637	2.5151	1.7632		1.7641
H11	2.8023	2.1665	1.0913	3.6706	3.7828	2.5897	2.5094	3.0695	1.7632	1.7641

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	114.113	C1	C2	H7	106.576
C1	C2	H8	109.134	C2	C1	Cl4	112.576
C2	C1	H5	111.545	C2	C1	H6	111.466
C2	C3	H9	110.771	C2	C3	H10	111.026
C2	C3	H11	110.900	C3	C2	H7	109.595
C3	C2	H8	110.380	Cl4	C1	H5	105.759
Cl4	C1	H6	106.110	H5	C1	H6	109.068
H7	C2	H8	106.723	H9	C3	H10	108.084
H9	C3	H11	107.916	H10	C3	H11	108.019

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.280
2	C	-0.240
3	C	-0.903
4	Cl	-0.320
5	H	0.224
6	H	0.239
7	H	0.240
8	H	0.253
9	H	0.236
10	H	0.284
11	H	0.268

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

	x	y	z	Total
	-1.728	1.304	0.301	2.186
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.839	0.240	0.139
y	0.240	-31.890	0.452
z	0.139	0.452	-32.745

Traceless
	x	y	z
x	-2.521	0.240	0.139
y	0.240	1.902	0.452
z	0.139	0.452	0.619

Polar
3z²-r²	1.239
x²-y²	-2.949
xy	0.240
xz	0.139
yz	0.452

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

	x	y	z
x	8.971	-0.335	-0.061
y	-0.335	7.800	0.055
z	-0.061	0.055	7.045

<r²> (average value of r²) Å²

<r²>	130.247
(<r²>)^1/2	11.413

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

using model chemistry: wB97X-D/aug-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: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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