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 B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-578.554005
Energy at 298.15K	-578.561658
HF Energy	-578.319034
Nuclear repulsion energy	158.480824

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3001	27.38
2	A'	3098	2972	24.68
3	A'	3068	2943	10.02
4	A'	3050	2927	21.07
5	A'	1523	1461	6.65
6	A'	1508	1447	0.47
7	A'	1501	1440	1.65
8	A'	1424	1366	2.46
9	A'	1380	1324	5.47
10	A'	1292	1240	23.07
11	A'	1128	1083	0.51
12	A'	1048	1005	1.52
13	A'	915	877	12.06
14	A'	744	713	36.39
15	A'	363	348	2.82
16	A'	234	225	1.89
17	A"	3157	3029	18.92
18	A"	3121	2995	31.35
19	A"	3099	2973	0.04
20	A"	1513	1452	7.49
21	A"	1331	1277	0.00
22	A"	1257	1206	0.30
23	A"	1102	1057	0.90
24	A"	878	842	0.09
25	A"	759	728	2.88
26	A"	228	219	0.01
27	A"	118	113	1.47

Unscaled Zero Point Vibrational Energy (zpe) 20983.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 20131.2 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 B2PLYP/cc-pVTZ

A	B	C
0.87047	0.07888	0.07536

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.576	0.000
C2	0.897	-0.646	0.000
C3	2.375	-0.263	0.000
Cl4	-1.741	0.155	0.000
H5	0.182	1.187	0.881
H6	0.182	1.187	-0.881
H7	0.663	-1.256	-0.874
H8	0.663	-1.256	0.874
H9	3.011	-1.147	0.000
H10	2.634	0.327	-0.880
H11	2.634	0.327	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5158	2.5188	1.7916	1.0878	1.0878	2.1356	2.1356	3.4692	2.7883	2.7883
C2	1.5158		1.5267	2.7571	2.1559	2.1559	1.0914	1.0914	2.1727	2.1769	2.1769
C3	2.5188	1.5267		4.1374	2.7727	2.7727	2.1632	2.1632	1.0891	1.0908	1.0908
Cl4	1.7916	2.7571	4.1374		2.3544	2.3544	2.9218	2.9218	4.9274	4.4664	4.4664
H5	1.0878	2.1559	2.7727	2.3544		1.7623	3.0468	2.4903	3.7720	3.1388	2.5983
H6	1.0878	2.1559	2.7727	2.3544	1.7623		2.4903	3.0468	3.7720	2.5983	3.1388
H7	2.1356	1.0914	2.1632	2.9218	3.0468	2.4903		1.7485	2.5076	2.5280	3.0769
H8	2.1356	1.0914	2.1632	2.9218	2.4903	3.0468	1.7485		2.5076	3.0769	2.5280
H9	3.4692	2.1727	1.0891	4.9274	3.7720	3.7720	2.5076	2.5076		1.7578	1.7578
H10	2.7883	2.1769	1.0908	4.4664	3.1388	2.5983	2.5280	3.0769	1.7578		1.7595
H11	2.7883	2.1769	1.0908	4.4664	2.5983	3.1388	3.0769	2.5280	1.7578	1.7595

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	111.761	C1	C2	H7	108.905
C1	C2	H8	108.905	C2	C1	Cl4	112.676
C2	C1	H5	110.725	C2	C1	H6	110.725
C2	C3	H9	111.223	C2	C3	H10	111.456
C2	C3	H11	111.456	C3	C2	H7	110.326
C3	C2	H8	110.326	Cl4	C1	H5	107.161
Cl4	C1	H6	107.161	H5	C1	H6	108.191
H7	C2	H8	106.459	H9	C3	H10	107.490
H9	C3	H11	107.490	H10	C3	H11	107.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.091
2	C	-0.158
3	C	-0.310
4	Cl	-0.206
5	H	0.123
6	H	0.123
7	H	0.109
8	H	0.109
9	H	0.111
10	H	0.096
11	H	0.096

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.385	0.018	0.000
y	0.018	6.455	0.000
z	0.000	0.000	6.016

<r²> (average value of r²) Å²

<r²>	152.571
(<r²>)^1/2	12.352

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-578.553944
Energy at 298.15K	-578.561720
HF Energy	-578.318708
Nuclear repulsion energy	162.470773

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3032	11.62
2	A	3139	3011	20.40
3	A	3123	2996	37.21
4	A	3103	2977	21.12
5	A	3087	2961	4.85
6	A	3055	2931	19.86
7	A	3041	2918	22.82
8	A	1522	1460	5.66
9	A	1514	1453	7.05
10	A	1497	1436	3.53
11	A	1491	1430	3.24
12	A	1427	1369	5.54
13	A	1391	1334	0.73
14	A	1343	1289	25.73
15	A	1292	1240	4.93
16	A	1247	1196	0.40
17	A	1118	1072	0.44
18	A	1091	1047	0.85
19	A	1058	1015	3.07
20	A	911	874	6.37
21	A	872	836	5.32
22	A	800	768	15.41
23	A	661	634	19.80
24	A	424	407	1.47
25	A	296	284	0.68
26	A	214	205	1.03
27	A	135	129	0.84

Unscaled Zero Point Vibrational Energy (zpe) 21005.3 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 20152.5 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 B2PLYP/cc-pVTZ

A	B	C
0.39758	0.10951	0.09431

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.175	0.888	0.309
C2	-1.146	0.562	-0.357
C3	-1.791	-0.722	0.145
Cl4	1.446	-0.346	-0.068
H5	0.576	1.836	-0.034
H6	0.090	0.902	1.392
H7	-1.808	1.411	-0.165
H8	-0.998	0.516	-1.436
H9	-2.748	-0.890	-0.347
H10	-1.154	-1.582	-0.053
H11	-1.970	-0.676	1.219

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5145	2.5466	1.8113	1.0849	1.0864	2.1049	2.1354	3.4834	2.8274	2.8062
C2	1.5145		1.5225	2.7619	2.1661	2.1681	1.0936	1.0902	2.1624	2.1652	2.1672
C3	2.5466	1.5225		3.2665	3.4900	2.7808	2.1557	2.1590	1.0886	1.0879	1.0903
Cl4	1.8113	2.7619	3.2665		2.3489	2.3514	3.6998	2.9312	4.2388	2.8791	3.6659
H5	1.0849	2.1661	3.4900	2.3489		1.7722	2.4255	2.4874	4.3102	3.8303	3.7898
H6	1.0864	2.1681	2.7808	2.3514	1.7722		2.5070	3.0546	3.7799	3.1309	2.6006
H7	2.1049	1.0936	2.1557	3.6998	2.4255	2.5070		1.7529	2.4921	3.0653	2.5095
H8	2.1354	1.0902	2.1590	2.9312	2.4874	3.0546	1.7529		2.4951	2.5175	3.0686
H9	3.4834	2.1624	1.0886	4.2388	4.3102	3.7799	2.4921	2.4951		1.7624	1.7616
H10	2.8274	2.1652	1.0879	2.8791	3.8303	3.1309	3.0653	2.5175	1.7624		1.7619
H11	2.8062	2.1672	1.0903	3.6659	3.7898	2.6006	2.5095	3.0686	1.7616	1.7619

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	113.967	C1	C2	H7	106.504
C1	C2	H8	109.044	C2	C1	Cl4	111.979
C2	C1	H5	111.816	C2	C1	H6	111.890
C2	C3	H9	110.720	C2	C3	H10	110.988
C2	C3	H11	110.999	C3	C2	H7	109.891
C3	C2	H8	110.355	Cl4	C1	H5	105.637
Cl4	C1	H6	105.746	H5	C1	H6	109.413
H7	C2	H8	106.771	H9	C3	H10	108.139
H9	C3	H11	107.898	H10	C3	H11	107.973

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.103
2	C	-0.164
3	C	-0.298
4	Cl	-0.207
5	H	0.135
6	H	0.123
7	H	0.100
8	H	0.106
9	H	0.104
10	H	0.114
11	H	0.089

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

	x	y	z	Total
	-1.735	1.339	0.312	2.214
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.220	0.280	0.138
y	0.280	-32.105	0.460
z	0.138	0.460	-32.929

Traceless
	x	y	z
x	-2.703	0.280	0.138
y	0.280	1.969	0.460
z	0.138	0.460	0.733

Polar
3z²-r²	1.466
x²-y²	-3.115
xy	0.280
xz	0.138
yz	0.460

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

	x	y	z
x	8.286	-0.470	-0.095
y	-0.470	7.138	0.123
z	-0.095	0.123	6.194

<r²> (average value of r²) Å²

<r²>	130.659
(<r²>)^1/2	11.431

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

using model chemistry: B2PLYP/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: B2PLYP/cc-pVTZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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