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)

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Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-578.419813
Energy at 298.15K	-578.427332
Nuclear repulsion energy	157.349168

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3047	3020	25.78
2	A'	3007	2980	29.25
3	A'	2980	2953	11.03
4	A'	2968	2941	20.28
5	A'	1460	1447	7.91
6	A'	1444	1431	1.17
7	A'	1435	1422	1.30
8	A'	1361	1349	3.72
9	A'	1323	1311	8.45
10	A'	1244	1233	22.98
11	A'	1090	1080	0.77
12	A'	1021	1011	2.08
13	A'	886	878	16.38
14	A'	713	707	40.79
15	A'	352	349	3.32
16	A'	224	222	2.08
17	A"	3067	3039	25.37
18	A"	3038	3011	28.61
19	A"	3012	2985	0.10
20	A"	1448	1435	9.57
21	A"	1281	1269	0.10
22	A"	1205	1194	0.58
23	A"	1061	1052	2.50
24	A"	846	839	0.03
25	A"	734	727	4.82
26	A"	215	214	0.04
27	A"	115	114	1.29

Unscaled Zero Point Vibrational Energy (zpe) 20289.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 20104.5 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 PBEPBE/6-311G**

A	B	C
0.85965	0.07779	0.07434

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.586	0.000
C2	0.916	-0.629	0.000
C3	2.392	-0.212	0.000
Cl4	-1.756	0.114	0.000
H5	0.147	1.207	0.895
H6	0.147	1.207	-0.895
H7	0.694	-1.248	-0.884
H8	0.694	-1.248	0.884
H9	3.046	-1.097	0.000
H10	2.642	0.387	-0.890
H11	2.642	0.387	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5216	2.5217	1.8189	1.0987	1.0987	2.1514	2.1514	3.4800	2.7955	2.7955
C2	1.5216		1.5338	2.7734	2.1822	2.1822	1.1021	1.1021	2.1809	2.1922	2.1922
C3	2.5217	1.5338		4.1611	2.8026	2.8026	2.1766	2.1766	1.1001	1.1018	1.1018
Cl4	1.8189	2.7734	4.1611		2.3703	2.3703	2.9396	2.9396	4.9525	4.4963	4.4963
H5	1.0987	2.1822	2.8026	2.3703		1.7890	3.0807	2.5152	3.8095	3.1756	2.6269
H6	1.0987	2.1822	2.8026	2.3703	1.7890		2.5152	3.0807	3.8095	2.6269	3.1756
H7	2.1514	1.1021	2.1766	2.9396	3.0807	2.5152		1.7689	2.5170	2.5434	3.1012
H8	2.1514	1.1021	2.1766	2.9396	2.5152	3.0807	1.7689		2.5170	3.1012	2.5434
H9	3.4800	2.1809	1.1001	4.9525	3.8095	3.8095	2.5170	2.5170		1.7768	1.7768
H10	2.7955	2.1922	1.1018	4.4963	3.1756	2.6269	2.5434	3.1012	1.7768		1.7799
H11	2.7955	2.1922	1.1018	4.4963	2.6269	3.1756	3.1012	2.5434	1.7768	1.7799

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	111.240	C1	C2	H7	109.118
C1	C2	H8	109.118	C2	C1	Cl4	111.939
C2	C1	H5	111.761	C2	C1	H6	111.761
C2	C3	H9	110.706	C2	C3	H10	111.506
C2	C3	H11	111.506	C3	C2	H7	110.250
C3	C2	H8	110.250	Cl4	C1	H5	106.020
Cl4	C1	H6	106.020	H5	C1	H6	109.013
H7	C2	H8	106.748	H9	C3	H10	107.592
H9	C3	H11	107.592	H10	C3	H11	107.753

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.331
2	C	-0.257
3	C	-0.347
4	Cl	-0.109
5	H	0.180
6	H	0.180
7	H	0.149
8	H	0.149
9	H	0.134
10	H	0.125
11	H	0.125

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

	x	y	z	Total
	2.347	0.276	0.000	2.364
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.046	0.091	0.000
y	0.091	-33.071	0.000
z	0.000	0.000	-33.248

Traceless
	x	y	z
x	-2.887	0.091	0.000
y	0.091	1.576	0.000
z	0.000	0.000	1.311

Polar
3z²-r²	2.622
x²-y²	-2.975
xy	0.091
xz	0.000
yz	0.000

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

	x	y	z
x	9.411	0.047	0.000
y	0.047	6.080	0.000
z	0.000	0.000	5.606

<r²> (average value of r²) Å²

<r²>	154.571
(<r²>)^1/2	12.433

Conformer 2 (gauche)

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Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-578.419929
Energy at 298.15K	-578.427586
Nuclear repulsion energy	161.216862

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3044	14.19
2	A	3055	3027	20.31
3	A	3043	3015	35.12
4	A	3014	2987	24.97
5	A	2998	2971	4.84
6	A	2972	2945	20.74
7	A	2954	2927	20.40
8	A	1459	1445	7.43
9	A	1451	1438	9.02
10	A	1428	1415	3.43
11	A	1423	1410	5.05
12	A	1366	1353	7.40
13	A	1333	1321	0.26
14	A	1292	1280	30.25
15	A	1242	1231	3.54
16	A	1199	1188	0.70
17	A	1081	1071	1.04
18	A	1053	1044	2.03
19	A	1022	1012	3.02
20	A	880	872	9.86
21	A	844	836	4.82
22	A	770	763	20.60
23	A	635	629	22.33
24	A	412	408	1.90
25	A	289	286	0.74
26	A	208	206	1.03
27	A	134	133	0.74

Unscaled Zero Point Vibrational Energy (zpe) 20314.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 20129.4 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 PBEPBE/6-311G**

A	B	C
0.39429	0.10747	0.09270

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.176	0.886	0.310
C2	-1.153	0.563	-0.358
C3	-1.819	-0.720	0.144
Cl4	1.465	-0.347	-0.068
H5	0.580	1.847	-0.032
H6	0.089	0.899	1.406
H7	-1.815	1.428	-0.169
H8	-1.004	0.517	-1.449
H9	-2.784	-0.884	-0.358
H10	-1.184	-1.597	-0.049
H11	-2.008	-0.673	1.229

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5220	2.5665	1.8231	1.0973	1.0990	2.1181	2.1505	3.5128	2.8536	2.8361
C2	1.5220		1.5303	2.7862	2.1813	2.1830	1.1058	1.1025	2.1803	2.1822	2.1852
C3	2.5665	1.5303		3.3113	3.5180	2.8025	2.1713	2.1759	1.1000	1.0999	1.1021
Cl4	1.8231	2.7862	3.3113		2.3663	2.3696	3.7304	2.9584	4.2920	2.9284	3.7209
H5	1.0973	2.1813	3.5180	2.3663		1.7906	2.4346	2.5074	4.3452	3.8696	3.8257
H6	1.0990	2.1830	2.8025	2.3696	1.7906		2.5267	3.0809	3.8136	3.1569	2.6268
H7	2.1181	1.1058	2.1713	3.7304	2.4346	2.5267		1.7680	2.5145	3.0929	2.5309
H8	2.1505	1.1025	2.1759	2.9584	2.5074	3.0809	1.7680		2.5144	2.5426	3.0978
H9	3.5128	2.1803	1.1000	4.2920	4.3452	3.8136	2.5145	2.5144		1.7789	1.7788
H10	2.8536	2.1822	1.0999	2.9284	3.8696	3.1569	3.0929	2.5426	1.7789		1.7795
H11	2.8361	2.1852	1.1021	3.7209	3.8257	2.6268	2.5309	3.0978	1.7788	1.7795

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	114.459	C1	C2	H7	106.344
C1	C2	H8	109.002	C2	C1	Cl4	112.494
C2	C1	H5	111.744	C2	C1	H6	111.779
C2	C3	H9	110.917	C2	C3	H10	111.072
C2	C3	H11	111.186	C3	C2	H7	109.863
C3	C2	H8	110.418	Cl4	C1	H5	105.539
Cl4	C1	H6	105.688	H5	C1	H6	109.228
H7	C2	H8	106.376	H9	C3	H10	107.922
H9	C3	H11	107.763	H10	C3	H11	107.831

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.331
2	C	-0.266
3	C	-0.330
4	Cl	-0.112
5	H	0.185
6	H	0.179
7	H	0.135
8	H	0.149
9	H	0.127
10	H	0.145
11	H	0.119

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

	x	y	z	Total
	-1.823	1.293	0.299	2.255
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.420	0.270	0.161
y	0.270	-32.349	0.425
z	0.161	0.425	-33.312

Traceless
	x	y	z
x	-2.590	0.270	0.161
y	0.270	2.017	0.425
z	0.161	0.425	0.573

Polar
3z²-r²	1.145
x²-y²	-3.071
xy	0.270
xz	0.161
yz	0.425

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

	x	y	z
x	8.197	-0.643	-0.109
y	-0.643	6.878	0.167
z	-0.109	0.167	5.820

<r²> (average value of r²) Å²

<r²>	132.725
(<r²>)^1/2	11.521

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

using model chemistry: PBEPBE/6-311G**

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: PBEPBE/6-311G**

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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