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 TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-578.830196
Energy at 298.15K	-578.837758
HF Energy	-578.830196
Nuclear repulsion energy	158.075528

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	2999	32.82
2	A'	3071	2973	25.51
3	A'	3041	2945	10.80
4	A'	3024	2929	23.93
5	A'	1519	1471	5.42
6	A'	1503	1455	0.51
7	A'	1495	1448	1.26
8	A'	1416	1371	1.59
9	A'	1364	1321	3.97
10	A'	1275	1235	26.06
11	A'	1115	1080	0.45
12	A'	1029	996	1.63
13	A'	900	871	12.90
14	A'	723	700	41.55
15	A'	351	340	3.30
16	A'	220	213	2.13
17	A"	3129	3030	22.93
18	A"	3092	2994	35.83
19	A"	3069	2972	0.26
20	A"	1508	1460	6.71
21	A"	1321	1279	0.01
22	A"	1246	1206	0.29
23	A"	1086	1052	0.84
24	A"	862	835	0.09
25	A"	744	720	2.94
26	A"	216	209	0.02
27	A"	113	110	1.52

Unscaled Zero Point Vibrational Energy (zpe) 20764.6 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 20106.4 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 TPSSh/cc-pVTZ

A	B	C
0.86530	0.07850	0.07499

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.577	0.000
C2	0.898	-0.648	0.000
C3	2.379	-0.263	0.000
Cl4	-1.744	0.155	0.000
H5	0.179	1.191	0.884
H6	0.179	1.191	-0.884
H7	0.665	-1.260	-0.877
H8	0.665	-1.260	0.877
H9	3.016	-1.150	0.000
H10	2.639	0.329	-0.882
H11	2.639	0.329	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5191	2.5229	1.7941	1.0908	1.0908	2.1413	2.1413	3.4759	2.7936	2.7936
C2	1.5191		1.5296	2.7614	2.1631	2.1631	1.0944	1.0944	2.1767	2.1823	2.1823
C3	2.5229	1.5296		4.1438	2.7809	2.7809	2.1681	2.1681	1.0922	1.0940	1.0940
Cl4	1.7941	2.7614	4.1438		2.3562	2.3562	2.9277	2.9277	4.9358	4.4740	4.4740
H5	1.0908	2.1631	2.7809	2.3562		1.7676	3.0563	2.4984	3.7829	3.1484	2.6063
H6	1.0908	2.1631	2.7809	2.3562	1.7676		2.4984	3.0563	3.7829	2.6063	3.1484
H7	2.1413	1.0944	2.1681	2.9277	3.0563	2.4984		1.7533	2.5122	2.5343	3.0849
H8	2.1413	1.0944	2.1681	2.9277	2.4984	3.0563	1.7533		2.5122	3.0849	2.5343
H9	3.4759	2.1767	1.0922	4.9358	3.7829	3.7829	2.5122	2.5122		1.7631	1.7631
H10	2.7936	2.1823	1.0940	4.4740	3.1484	2.6063	2.5343	3.0849	1.7631		1.7646
H11	2.7936	2.1823	1.0940	4.4740	2.6063	3.1484	3.0849	2.5343	1.7631	1.7646

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	111.690	C1	C2	H7	108.949
C1	C2	H8	108.949	C2	C1	Cl4	112.650
C2	C1	H5	110.887	C2	C1	H6	110.887
C2	C3	H9	111.146	C2	C3	H10	111.486
C2	C3	H11	111.486	C3	C2	H7	110.324
C3	C2	H8	110.324	Cl4	C1	H5	106.979
Cl4	C1	H6	106.979	H5	C1	H6	108.238
H7	C2	H8	106.450	H9	C3	H10	107.504
H9	C3	H11	107.504	H10	C3	H11	107.507

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.049
2	C	-0.103
3	C	-0.232
4	Cl	-0.205
5	H	0.098
6	H	0.098
7	H	0.083
8	H	0.083
9	H	0.083
10	H	0.072
11	H	0.072

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

	x	y	z	Total
	2.266	0.288	0.000	2.284
CHELPG
AIM
ESP

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	9.614	0.000	0.000
y	0.000	6.533	0.000
z	0.000	0.000	6.076

<r²> (average value of r²) Å²

<r²>	153.020
(<r²>)^1/2	12.370

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-578.830083
Energy at 298.15K	-578.837793
HF Energy	-578.830083
Nuclear repulsion energy	162.103370

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3033	13.97
2	A	3105	3006	25.08
3	A	3091	2993	45.34
4	A	3076	2978	19.59
5	A	3055	2958	6.28
6	A	3026	2930	22.09
7	A	3008	2912	25.11
8	A	1517	1469	4.74
9	A	1510	1462	6.46
10	A	1491	1444	2.53
11	A	1484	1437	3.10
12	A	1419	1374	4.19
13	A	1379	1335	1.43
14	A	1330	1288	26.17
15	A	1279	1238	6.06
16	A	1236	1196	0.35
17	A	1105	1070	0.43
18	A	1078	1044	0.75
19	A	1041	1008	3.49
20	A	897	869	6.68
21	A	859	832	5.31
22	A	785	760	16.64
23	A	647	626	22.40
24	A	412	399	1.71
25	A	285	276	0.71
26	A	208	201	1.16
27	A	133	129	0.92

Unscaled Zero Point Vibrational Energy (zpe) 20793.0 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 20133.8 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 TPSSh/cc-pVTZ

A	B	C
0.39488	0.10921	0.09394

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.181	0.886	0.309
C2	-1.148	0.565	-0.357
C3	-1.802	-0.721	0.145
Cl4	1.450	-0.347	-0.068
H5	0.581	1.838	-0.033
H6	0.094	0.900	1.395
H7	-1.808	1.418	-0.164
H8	-0.999	0.516	-1.439
H9	-2.761	-0.883	-0.350
H10	-1.167	-1.586	-0.054
H11	-1.982	-0.674	1.222

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5205	2.5574	1.8100	1.0880	1.0891	2.1127	2.1413	3.4958	2.8384	2.8188
C2	1.5205		1.5276	2.7684	2.1717	2.1736	1.0962	1.0927	2.1681	2.1717	2.1738
C3	2.5574	1.5276		3.2804	3.5015	2.7902	2.1610	2.1642	1.0918	1.0910	1.0932
Cl4	1.8100	2.7684	3.2804		2.3521	2.3528	3.7073	2.9369	4.2550	2.8950	3.6817
H5	1.0880	2.1717	3.5015	2.3521		1.7764	2.4302	2.4945	4.3220	3.8442	3.8024
H6	1.0891	2.1736	2.7902	2.3528	1.7764		2.5138	3.0615	3.7919	3.1410	2.6114
H7	2.1127	1.0962	2.1610	3.7073	2.4302	2.5138		1.7581	2.4971	3.0730	2.5153
H8	2.1413	1.0927	2.1642	2.9369	2.4945	3.0615	1.7581		2.4998	2.5229	3.0763
H9	3.4958	2.1681	1.0918	4.2550	4.3220	3.7919	2.4971	2.4998		1.7677	1.7669
H10	2.8384	2.1717	1.0910	2.8950	3.8442	3.1410	3.0730	2.5229	1.7677		1.7676
H11	2.8188	2.1738	1.0932	3.6817	3.8024	2.6114	2.5153	3.0763	1.7669	1.7676

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	114.075	C1	C2	H7	106.559
C1	C2	H8	108.955	C2	C1	Cl4	112.160
C2	C1	H5	111.650	C2	C1	H6	111.739
C2	C3	H9	110.625	C2	C3	H10	110.961
C2	C3	H11	111.001	C3	C2	H7	109.804
C3	C2	H8	110.267	Cl4	C1	H5	105.801
Cl4	C1	H6	105.797	H5	C1	H6	109.359
H7	C2	H8	106.877	H9	C3	H10	108.158
H9	C3	H11	107.925	H10	C3	H11	108.052

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.057
2	C	-0.109
3	C	-0.219
4	Cl	-0.203
5	H	0.107
6	H	0.096
7	H	0.069
8	H	0.081
9	H	0.077
10	H	0.091
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
	-1.711	1.302	0.295	2.170
CHELPG
AIM
ESP

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	8.465	-0.459	-0.086
y	-0.459	7.242	0.118
z	-0.086	0.118	6.258

<r²> (average value of r²) Å²

<r²>	130.904
(<r²>)^1/2	11.441

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

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

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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