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 HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-577.248921
Energy at 298.15K	-577.256764
HF Energy	-577.248921
Nuclear repulsion energy	158.840956

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	2922	40.28
2	A'	3222	2915	34.11
3	A'	3179	2876	11.41
4	A'	3155	2854	30.90
5	A'	1628	1473	5.63
6	A'	1615	1461	1.12
7	A'	1610	1456	2.14
8	A'	1538	1391	0.58
9	A'	1501	1358	9.03
10	A'	1398	1265	32.41
11	A'	1201	1087	0.55
12	A'	1100	995	1.53
13	A'	964	872	9.84
14	A'	783	708	57.41
15	A'	384	348	4.21
16	A'	254	230	2.28
17	A"	3287	2973	19.04
18	A"	3223	2915	51.38
19	A"	3197	2892	4.36
20	A"	1615	1461	6.59
21	A"	1428	1292	0.04
22	A"	1353	1224	0.20
23	A"	1188	1075	0.42
24	A"	937	848	0.05
25	A"	803	726	2.09
26	A"	251	227	0.01
27	A"	126	114	1.86

Unscaled Zero Point Vibrational Energy (zpe) 22084.1 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 19977.3 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 HF/daug-cc-pVTZ

A	B	C
0.87635	0.07907	0.07554

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.588	0.000
C2	0.901	-0.632	0.000
C3	2.375	-0.234	0.000
Cl4	-1.740	0.127	0.000
H5	0.148	1.195	0.878
H6	0.148	1.195	-0.878
H7	0.679	-1.237	-0.871
H8	0.679	-1.237	0.871
H9	3.006	-1.114	0.000
H10	2.626	0.353	-0.877
H11	2.626	0.353	0.877

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5164	2.5134	1.7997	1.0780	1.0780	2.1327	2.1327	3.4545	2.7785	2.7785
C2	1.5164		1.5267	2.7477	2.1625	2.1625	1.0832	1.0832	2.1596	2.1710	2.1710
C3	2.5134	1.5267		4.1307	2.7883	2.7883	2.1541	2.1541	1.0828	1.0845	1.0845
Cl4	1.7997	2.7477	4.1307		2.3400	2.3400	2.9102	2.9102	4.9055	4.4586	4.4586
H5	1.0780	2.1625	2.7883	2.3400		1.7564	3.0422	2.4894	3.7780	3.1512	2.6173
H6	1.0780	2.1625	2.7883	2.3400	1.7564		2.4894	3.0422	3.7780	2.6173	3.1512
H7	2.1327	1.0832	2.1541	2.9102	3.0422	2.4894		1.7413	2.4875	2.5133	3.0611
H8	2.1327	1.0832	2.1541	2.9102	2.4894	3.0422	1.7413		2.4875	3.0611	2.5133
H9	3.4545	2.1596	1.0828	4.9055	3.7780	3.7780	2.4875	2.4875		1.7507	1.7507
H10	2.7785	2.1710	1.0845	4.4586	3.1512	2.6173	2.5133	3.0611	1.7507		1.7537
H11	2.7785	2.1710	1.0845	4.4586	2.6173	3.1512	3.0611	2.5133	1.7507	1.7537

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	111.363	C1	C2	H7	109.115
C1	C2	H8	109.115	C2	C1	Cl4	111.626
C2	C1	H5	111.812	C2	C1	H6	111.812
C2	C3	H9	110.542	C2	C3	H10	111.360
C2	C3	H11	111.360	C3	C2	H7	110.080
C3	C2	H8	110.080	Cl4	C1	H5	106.081
Cl4	C1	H6	106.081	H5	C1	H6	109.107
H7	C2	H8	106.977	H9	C3	H10	107.758
H9	C3	H11	107.758	H10	C3	H11	107.906

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.477
2	C	-0.552
3	C	-1.201
4	Cl	-0.591
5	H	0.451
6	H	0.451
7	H	0.422
8	H	0.422
9	H	0.344
10	H	0.365
11	H	0.365

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

	x	y	z	Total
	2.437	0.321	0.000	2.458
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.439	0.147	0.000
y	0.147	-32.759	0.000
z	0.000	0.000	-32.866

Traceless
	x	y	z
x	-3.627	0.147	0.000
y	0.147	1.894	0.000
z	0.000	0.000	1.733

Polar
3z²-r²	3.465
x²-y²	-3.680
xy	0.147
xz	0.000
yz	0.000

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

	x	y	z
x	9.465	-0.004	0.000
y	-0.004	6.870	0.000
z	0.000	0.000	6.524

<r²> (average value of r²) Å²

<r²>	152.291
(<r²>)^1/2	12.341

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-577.248341
Energy at 298.15K	-577.256289
HF Energy	-577.248341
Nuclear repulsion energy	162.542701

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	2974	13.81
2	A	3240	2931	48.17
3	A	3233	2924	25.43
4	A	3216	2910	46.64
5	A	3193	2888	7.57
6	A	3160	2859	23.60
7	A	3148	2848	34.97
8	A	1623	1469	3.05
9	A	1619	1464	7.31
10	A	1606	1453	5.16
11	A	1600	1447	2.03
12	A	1544	1396	4.74
13	A	1504	1360	0.56
14	A	1450	1312	39.65
15	A	1393	1260	4.01
16	A	1338	1211	0.72
17	A	1196	1082	0.08
18	A	1172	1061	0.67
19	A	1117	1011	4.01
20	A	968	876	3.99
21	A	916	828	8.46
22	A	853	772	16.15
23	A	695	629	34.24
24	A	450	407	2.32
25	A	315	285	0.84
26	A	228	206	1.03
27	A	139	126	1.09

Unscaled Zero Point Vibrational Energy (zpe) 22101.7 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 19993.2 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 HF/daug-cc-pVTZ

A	B	C
0.40429	0.10822	0.09369

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.183	0.872	0.312
C2	-1.140	0.558	-0.360
C3	-1.822	-0.707	0.145
Cl4	1.458	-0.346	-0.068
H5	0.578	1.817	-0.021
H6	0.095	0.883	1.387
H7	-1.786	1.414	-0.181
H8	-0.989	0.501	-1.432
H9	-2.778	-0.842	-0.346
H10	-1.219	-1.584	-0.049
H11	-2.002	-0.653	1.213

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5173	2.5581	1.8031	1.0771	1.0783	2.1013	2.1336	3.4848	2.8514	2.8131
C2	1.5173		1.5237	2.7661	2.1572	2.1642	1.0870	1.0836	2.1554	2.1665	2.1648
C3	2.5581	1.5237		3.3065	3.4874	2.7833	2.1462	2.1541	1.0833	1.0817	1.0849
Cl4	1.8031	2.7661	3.3065		2.3353	2.3412	3.6921	2.9260	4.2740	2.9497	3.7022
H5	1.0771	2.1572	3.4874	2.3353		1.7570	2.4040	2.4858	4.2950	3.8474	3.7792
H6	1.0783	2.1642	2.7833	2.3412	1.7570		2.5057	3.0437	3.7731	3.1425	2.6053
H7	2.1013	1.0870	2.1462	3.6921	2.4040	2.5057		1.7421	2.4704	3.0541	2.5022
H8	2.1336	1.0836	2.1541	2.9260	2.4858	3.0437	1.7421		2.4874	2.5128	3.0586
H9	3.4848	2.1554	1.0833	4.2740	4.2950	3.7731	2.4704	2.4874		1.7519	1.7521
H10	2.8514	2.1665	1.0817	2.9497	3.8474	3.1425	3.0541	2.5128	1.7519		1.7532
H11	2.8131	2.1648	1.0849	3.7022	3.7792	2.6053	2.5022	3.0586	1.7521	1.7532

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	114.530	C1	C2	H7	106.405
C1	C2	H8	109.093	C2	C1	Cl4	112.550
C2	C1	H5	111.375	C2	C1	H6	111.867
C2	C3	H9	110.398	C2	C3	H10	111.384
C2	C3	H11	111.047	C3	C2	H7	109.446
C3	C2	H8	110.273	Cl4	C1	H5	105.567
Cl4	C1	H6	105.937	H5	C1	H6	109.203
H7	C2	H8	106.748	H9	C3	H10	108.031
H9	C3	H11	107.816	H10	C3	H11	108.030

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.557
2	C	-0.564
3	C	-1.156
4	Cl	-0.577
5	H	0.427
6	H	0.391
7	H	0.466
8	H	0.417
9	H	0.316
10	H	0.377
11	H	0.461

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

	x	y	z	Total
	-1.858	1.410	0.340	2.357
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.482	0.355	0.168
y	0.355	-32.141	0.479
z	0.168	0.479	-32.951

Traceless
	x	y	z
x	-2.936	0.355	0.168
y	0.355	2.076	0.479
z	0.168	0.479	0.860

Polar
3z²-r²	1.721
x²-y²	-3.341
xy	0.355
xz	0.168
yz	0.479

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

	x	y	z
x	8.494	-0.392	-0.093
y	-0.392	7.406	0.072
z	-0.093	0.072	6.660

<r²> (average value of r²) Å²

<r²>	131.318
(<r²>)^1/2	11.459

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

using model chemistry: HF/daug-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: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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