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)

Jump to S1C2

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-575.515333
Energy at 298.15K	-575.522864
Nuclear repulsion energy	154.759304

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3036	21.34
2	A'	3047	3019	10.96
3	A'	3008	2981	6.26
4	A'	2983	2956	17.09
5	A'	1523	1509	9.55
6	A'	1504	1490	4.65
7	A'	1482	1468	2.43
8	A'	1412	1399	9.65
9	A'	1335	1323	4.61
10	A'	1247	1235	22.27
11	A'	1107	1097	2.54
12	A'	1000	991	5.83
13	A'	896	888	18.41
14	A'	670	664	43.11
15	A'	344	341	5.08
16	A'	225	223	3.00
17	A"	3122	3093	11.23
18	A"	3066	3038	23.11
19	A"	3040	3013	1.69
20	A"	1519	1505	11.72
21	A"	1318	1306	0.08
22	A"	1232	1220	0.01
23	A"	1059	1049	1.78
24	A"	863	855	0.31
25	A"	752	745	7.67
26	A"	233	231	0.08
27	A"	113	112	1.68

Unscaled Zero Point Vibrational Energy (zpe) 20580.7 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 20393.5 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/3-21G

A	B	C
0.82759	0.07536	0.07195

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.619	0.000
C2	0.973	-0.557	0.000
C3	2.432	-0.033	0.000
Cl4	-1.797	-0.034	0.000
H5	0.075	1.236	0.907
H6	0.075	1.236	-0.907
H7	0.790	-1.180	-0.893
H8	0.790	-1.180	0.893
H9	3.140	-0.879	0.000
H10	2.628	0.582	-0.896
H11	2.628	0.582	0.896

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5258	2.5176	1.9120	1.0992	1.0992	2.1579	2.1579	3.4793	2.7764	2.7764
C2	1.5258		1.5502	2.8186	2.2005	2.2005	1.1040	1.1040	2.1915	2.1998	2.1998
C3	2.5176	1.5502		4.2288	2.8263	2.8263	2.1926	2.1926	1.1035	1.1046	1.1046
Cl4	1.9120	2.8186	4.2288		2.4369	2.4369	2.9669	2.9669	5.0092	4.5563	4.5563
H5	1.0992	2.2005	2.8263	2.4369		1.8131	3.0961	2.5195	3.8332	3.1928	2.6352
H6	1.0992	2.2005	2.8263	2.4369	1.8131		2.5195	3.0961	3.8332	2.6352	3.1928
H7	2.1579	1.1040	2.1926	2.9669	3.0961	2.5195		1.7858	2.5322	2.5459	3.1117
H8	2.1579	1.1040	2.1926	2.9669	2.5195	3.0961	1.7858		2.5322	3.1117	2.5459
H9	3.4793	2.1915	1.1035	5.0092	3.8332	3.8332	2.5322	2.5322		1.7893	1.7893
H10	2.7764	2.1998	1.1046	4.5563	3.1928	2.6352	2.5459	3.1117	1.7893		1.7922
H11	2.7764	2.1998	1.1046	4.5563	2.6352	3.1928	3.1117	2.5459	1.7893	1.7922

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	109.861	C1	C2	H7	109.226
C1	C2	H8	109.226	C2	C1	Cl4	109.637
C2	C1	H5	112.909	C2	C1	H6	112.909
C2	C3	H9	110.213	C2	C3	H10	110.799
C2	C3	H11	110.799	C3	C2	H7	110.267
C3	C2	H8	110.267	Cl4	C1	H5	104.809
Cl4	C1	H6	104.809	H5	C1	H6	111.117
H7	C2	H8	107.958	H9	C3	H10	108.254
H9	C3	H11	108.254	H10	C3	H11	108.437

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.545
2	C	-0.418
3	C	-0.600
4	Cl	-0.061
5	H	0.261
6	H	0.261
7	H	0.233
8	H	0.233
9	H	0.220
10	H	0.209
11	H	0.209

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

	x	y	z	Total
	2.770	0.596	0.000	2.833
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.226	-0.238	0.000
y	-0.238	-32.356	0.000
z	0.000	0.000	-32.728

Traceless
	x	y	z
x	-3.684	-0.238	0.000
y	-0.238	2.121	0.000
z	0.000	0.000	1.563

Polar
3z²-r²	3.127
x²-y²	-3.870
xy	-0.238
xz	0.000
yz	0.000

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

	x	y	z
x	8.365	0.415	0.000
y	0.415	5.009	0.000
z	0.000	0.000	4.690

<r²> (average value of r²) Å²

<r²>	158.396
(<r²>)^1/2	12.586

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-575.516020
Energy at 298.15K	-575.523715
Nuclear repulsion energy	159.350321

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3095	7.62
2	A	3076	3048	11.93
3	A	3063	3035	31.77
4	A	3050	3022	7.40
5	A	3028	3000	2.94
6	A	2988	2961	16.05
7	A	2966	2939	11.93
8	A	1526	1512	9.18
9	A	1517	1504	10.70
10	A	1482	1468	9.82
11	A	1478	1465	3.33
12	A	1413	1400	12.80
13	A	1361	1348	0.39
14	A	1316	1304	19.40
15	A	1252	1240	10.04
16	A	1220	1209	0.20
17	A	1090	1081	0.88
18	A	1057	1047	1.70
19	A	1029	1019	4.00
20	A	895	886	9.70
21	A	847	840	7.92
22	A	785	778	24.19
23	A	593	588	25.76
24	A	417	413	2.44
25	A	292	290	1.17
26	A	221	219	1.93
27	A	143	142	1.08

Unscaled Zero Point Vibrational Energy (zpe) 20613.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 20425.9 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/3-21G

A	B	C
0.36971	0.10777	0.09186

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	0.950	0.318
C2	-1.186	0.555	-0.376
C3	-1.767	-0.771	0.155
Cl4	1.477	-0.342	-0.067
H5	0.531	1.899	-0.045
H6	0.032	0.942	1.414
H7	-1.907	1.381	-0.203
H8	-1.010	0.492	-1.465
H9	-2.699	-1.029	-0.376
H10	-1.036	-1.584	0.006
H11	-1.989	-0.693	1.234

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5253	2.5545	1.9170	1.0986	1.0995	2.1306	2.1566	3.5085	2.8000	2.8212
C2	1.5253		1.5427	2.8267	2.2053	2.1998	1.1097	1.1047	2.1911	2.1784	2.1904
C3	2.5545	1.5427		3.2798	3.5287	2.7851	2.1861	2.1897	1.1032	1.1030	1.1050
Cl4	1.9170	2.8267	3.2798		2.4320	2.4355	3.7994	2.9720	4.2436	2.8045	3.7189
H5	1.0986	2.2053	3.5287	2.4320		1.8152	2.4976	2.5239	4.3725	3.8197	3.8348
H6	1.0995	2.1998	2.7851	2.4355	1.8152		2.5625	3.0950	3.8141	3.0828	2.6054
H7	2.1306	1.1097	2.1861	3.7994	2.4976	2.5625		1.7854	2.5427	3.0971	2.5244
H8	2.1566	1.1047	2.1897	2.9720	2.5239	3.0950	1.7854		2.5211	2.5450	3.1067
H9	3.5085	2.1911	1.1032	4.2436	4.3725	3.8141	2.5427	2.5211		1.7942	1.7917
H10	2.8000	2.1784	1.1030	2.8045	3.8197	3.0828	3.0971	2.5450	1.7942		1.7917
H11	2.8212	2.1904	1.1050	3.7189	3.8348	2.6054	2.5244	3.1067	1.7917	1.7917

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	112.741	C1	C2	H7	106.856
C1	C2	H8	109.128	C2	C1	Cl4	109.882
C2	C1	H5	113.386	C2	C1	H6	112.875
C2	C3	H9	110.711	C2	C3	H10	109.735
C2	C3	H11	110.555	C3	C2	H7	109.938
C3	C2	H8	110.512	Cl4	C1	H5	104.193
Cl4	C1	H6	104.392	H5	C1	H6	111.346
H7	C2	H8	107.468	H9	C3	H10	108.837
H9	C3	H11	108.464	H10	C3	H11	108.485

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.540
2	C	-0.425
3	C	-0.596
4	Cl	-0.068
5	H	0.263
6	H	0.260
7	H	0.224
8	H	0.234
9	H	0.209
10	H	0.235
11	H	0.202

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

	x	y	z	Total
	-2.120	1.527	0.351	2.636
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.308	0.565	0.230
y	0.565	-31.669	0.406
z	0.230	0.406	-32.716

Traceless
	x	y	z
x	-3.116	0.565	0.230
y	0.565	2.343	0.406
z	0.230	0.406	0.773

Polar
3z²-r²	1.545
x²-y²	-3.639
xy	0.565
xz	0.230
yz	0.406

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

	x	y	z
x	7.102	-0.820	-0.183
y	-0.820	5.849	0.181
z	-0.183	0.181	4.812

<r²> (average value of r²) Å²

<r²>	133.381
(<r²>)^1/2	11.549

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

using model chemistry: PBEPBE/3-21G

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/3-21G

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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