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/aug-cc-pVQZ

	hartrees
Energy at 0K	-577.259409
Energy at 298.15K	-577.267267
Nuclear repulsion energy	159.019055

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/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	2934	42.52
2	A'	3223	2928	32.58
3	A'	3180	2889	11.28
4	A'	3156	2867	30.79
5	A'	1628	1479	5.70
6	A'	1615	1467	1.11
7	A'	1610	1463	2.12
8	A'	1539	1398	0.61
9	A'	1502	1364	9.11
10	A'	1400	1272	31.66
11	A'	1202	1092	0.56
12	A'	1101	1000	1.50
13	A'	965	877	9.93
14	A'	787	715	55.97
15	A'	386	351	4.08
16	A'	254	231	2.23
17	A"	3286	2986	19.70
18	A"	3224	2929	50.79
19	A"	3199	2906	4.51
20	A"	1615	1467	6.61
21	A"	1429	1298	0.04
22	A"	1353	1229	0.20
23	A"	1189	1080	0.43
24	A"	937	851	0.05
25	A"	803	729	2.08
26	A"	250	228	0.01
27	A"	125	113	1.83

Unscaled Zero Point Vibrational Energy (zpe) 22093.0 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 20071.5 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 HF/aug-cc-pVQZ

A	B	C
0.87770	0.07927	0.07572

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

Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.587	0.000
C2	0.899	-0.634	0.000
C3	2.372	-0.239	0.000
Cl4	-1.737	0.131	0.000
H5	0.151	1.193	0.878
H6	0.151	1.193	-0.878
H7	0.676	-1.238	-0.870
H8	0.676	-1.238	0.870
H9	3.002	-1.119	0.000
H10	2.623	0.348	-0.876
H11	2.623	0.348	0.876

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5158	2.5116	1.7955	1.0775	1.0775	2.1317	2.1317	3.4526	2.7760	2.7760
C2	1.5158		1.5259	2.7443	2.1606	2.1606	1.0826	1.0826	2.1587	2.1695	2.1695
C3	2.5116	1.5259		4.1256	2.7845	2.7845	2.1529	2.1529	1.0823	1.0839	1.0839
Cl4	1.7955	2.7443	4.1256		2.3371	2.3371	2.9075	2.9075	4.9010	4.4525	4.4525
H5	1.0775	2.1606	2.7845	2.3371		1.7553	3.0402	2.4875	3.7741	3.1469	2.6127
H6	1.0775	2.1606	2.7845	2.3371	1.7553		2.4875	3.0402	3.7741	2.6127	3.1469
H7	2.1317	1.0826	2.1529	2.9075	3.0402	2.4875		1.7406	2.4868	2.5116	3.0593
H8	2.1317	1.0826	2.1529	2.9075	2.4875	3.0402	1.7406		2.4868	3.0593	2.5116
H9	3.4526	2.1587	1.0823	4.9010	3.7741	3.7741	2.4868	2.4868		1.7498	1.7498
H10	2.7760	2.1695	1.0839	4.4525	3.1469	2.6127	2.5116	3.0593	1.7498		1.7528
H11	2.7760	2.1695	1.0839	4.4525	2.6127	3.1469	3.0593	2.5116	1.7498	1.7528

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	111.323	C1	C2	H7	109.111
C1	C2	H8	109.111	C2	C1	Cl4	111.665
C2	C1	H5	111.735	C2	C1	H6	111.735
C2	C3	H9	110.564	C2	C3	H10	111.341
C2	C3	H11	111.341	C3	C2	H7	110.090
C3	C2	H8	110.090	Cl4	C1	H5	106.161
Cl4	C1	H6	106.161	H5	C1	H6	109.076
H7	C2	H8	107.008	H9	C3	H10	107.761
H9	C3	H11	107.761	H10	C3	H11	107.916

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.336
2	C	-0.387
3	C	-0.837
4	Cl	-0.365
5	H	0.292
6	H	0.292
7	H	0.286
8	H	0.286
9	H	0.277
10	H	0.245
11	H	0.245

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

	x	y	z	Total
	2.413	0.311	0.000	2.433
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.385	0.158	0.000
y	0.158	-32.758	0.000
z	0.000	0.000	-32.854

Traceless
	x	y	z
x	-3.579	0.158	0.000
y	0.158	1.861	0.000
z	0.000	0.000	1.718

Polar
3z²-r²	3.436
x²-y²	-3.626
xy	0.158
xz	0.000
yz	0.000

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

	x	y	z
x	9.442	-0.013	0.000
y	-0.013	6.861	0.000
z	0.000	0.000	6.515

<r²> (average value of r²) Å²

<r²>	151.969
(<r²>)^1/2	12.328

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at HF/aug-cc-pVQZ

	hartrees
Energy at 0K	-577.258807
Energy at 298.15K	-577.266766
Nuclear repulsion energy	162.709204

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/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	2987	14.08
2	A	3242	2945	46.12
3	A	3233	2937	28.82
4	A	3218	2923	45.75
5	A	3195	2903	7.34
6	A	3162	2873	23.67
7	A	3150	2862	35.03
8	A	1624	1475	3.10
9	A	1619	1471	7.25
10	A	1606	1459	5.21
11	A	1600	1454	2.03
12	A	1544	1403	4.76
13	A	1504	1366	0.57
14	A	1451	1318	39.20
15	A	1394	1266	3.68
16	A	1339	1216	0.72
17	A	1196	1087	0.08
18	A	1173	1066	0.67
19	A	1118	1015	3.95
20	A	968	880	4.08
21	A	916	832	8.41
22	A	853	775	16.18
23	A	698	635	32.95
24	A	450	409	2.23
25	A	315	286	0.83
26	A	227	206	1.01
27	A	137	124	1.06

Unscaled Zero Point Vibrational Energy (zpe) 22109.4 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 20086.4 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 HF/aug-cc-pVQZ

A	B	C
0.40530	0.10841	0.09389

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

Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.185	0.870	0.312
C2	-1.138	0.558	-0.361
C3	-1.822	-0.705	0.145
Cl4	1.456	-0.345	-0.068
H5	0.580	1.815	-0.018
H6	0.095	0.880	1.386
H7	-1.783	1.414	-0.182
H8	-0.986	0.500	-1.431
H9	-2.777	-0.841	-0.347
H10	-1.219	-1.582	-0.047
H11	-2.003	-0.649	1.212

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5171	2.5566	1.7989	1.0766	1.0778	2.1009	2.1327	3.4833	2.8484	2.8114
C2	1.5171		1.5231	2.7626	2.1564	2.1626	1.0863	1.0829	2.1546	2.1651	2.1632
C3	2.5566	1.5231		3.3040	3.4855	2.7799	2.1450	2.1530	1.0827	1.0810	1.0842
Cl4	1.7989	2.7626	3.3040		2.3320	2.3383	3.6876	2.9215	4.2704	2.9471	3.7005
H5	1.0766	2.1564	3.4855	2.3320		1.7557	2.4024	2.4859	4.2932	3.8447	3.7760
H6	1.0778	2.1626	2.7799	2.3383	1.7557		2.5042	3.0417	3.7699	3.1373	2.6017
H7	2.1009	1.0863	2.1450	3.6876	2.4024	2.5042		1.7415	2.4700	3.0521	2.4996
H8	2.1327	1.0829	2.1530	2.9215	2.4859	3.0417	1.7415		2.4861	2.5114	3.0566
H9	3.4833	2.1546	1.0827	4.2704	4.2932	3.7699	2.4700	2.4861		1.7508	1.7511
H10	2.8484	2.1651	1.0810	2.9471	3.8447	3.1373	3.0521	2.5114	1.7508		1.7523
H11	2.8114	2.1632	1.0842	3.7005	3.7760	2.6017	2.4996	3.0566	1.7511	1.7523

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	114.482	C1	C2	H7	106.425
C1	C2	H8	109.078	C2	C1	Cl4	112.565
C2	C1	H5	111.355	C2	C1	H6	111.787
C2	C3	H9	110.418	C2	C3	H10	111.360
C2	C3	H11	111.013	C3	C2	H7	109.439
C3	C2	H8	110.275	Cl4	C1	H5	105.618
Cl4	C1	H6	106.018	H5	C1	H6	109.166
H7	C2	H8	106.803	H9	C3	H10	108.035
H9	C3	H11	107.827	H10	C3	H11	108.056

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.378
2	C	-0.360
3	C	-0.815
4	Cl	-0.359
5	H	0.321
6	H	0.272
7	H	0.269
8	H	0.273
9	H	0.275
10	H	0.267
11	H	0.234

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

	x	y	z	Total
	-1.838	1.397	0.338	2.333
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.441	0.343	0.162
y	0.343	-32.138	0.481
z	0.162	0.481	-32.942

Traceless
	x	y	z
x	-2.901	0.343	0.162
y	0.343	2.053	0.481
z	0.162	0.481	0.848

Polar
3z²-r²	1.696
x²-y²	-3.302
xy	0.343
xz	0.162
yz	0.481

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

	x	y	z
x	8.479	-0.386	-0.092
y	-0.386	7.392	0.072
z	-0.092	0.072	6.652

<r²> (average value of r²) Å²

<r²>	131.093
(<r²>)^1/2	11.450

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

using model chemistry: HF/aug-cc-pVQZ

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/aug-cc-pVQZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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