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 B3PW91/6-31+G**

	hartrees
Energy at 0K	-578.657609
Energy at 298.15K	-578.665224
Nuclear repulsion energy	158.089969

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3009	26.45
2	A'	3095	2971	26.12
3	A'	3066	2944	11.33
4	A'	3048	2926	26.25
5	A'	1507	1447	8.90
6	A'	1494	1434	1.42
7	A'	1488	1429	2.06
8	A'	1413	1356	3.41
9	A'	1376	1321	12.45
10	A'	1290	1238	23.30
11	A'	1123	1078	0.84
12	A'	1050	1008	1.84
13	A'	912	876	15.61
14	A'	747	717	40.20
15	A'	363	349	3.26
16	A'	233	224	2.28
17	A"	3161	3034	18.41
18	A"	3128	3003	32.21
19	A"	3105	2981	0.00
20	A"	1498	1439	10.45
21	A"	1320	1267	0.04
22	A"	1246	1196	0.48
23	A"	1101	1057	1.43
24	A"	872	838	0.13
25	A"	752	722	3.78
26	A"	223	214	0.02
27	A"	118	114	1.55

Unscaled Zero Point Vibrational Energy (zpe) 20931.2 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 20096.0 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 B3PW91/6-31+G**

A	B	C
0.86711	0.07849	0.07501

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.584	0.000
C2	0.906	-0.636	0.000
C3	2.381	-0.231	0.000
Cl4	-1.747	0.129	0.000
H5	0.157	1.200	0.888
H6	0.157	1.200	-0.888
H7	0.682	-1.250	-0.880
H8	0.682	-1.250	0.880
H9	3.024	-1.116	0.000
H10	2.634	0.363	-0.885
H11	2.634	0.363	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5192	2.5163	1.8049	1.0927	1.0927	2.1449	2.1449	3.4691	2.7877	2.7877
C2	1.5192		1.5296	2.7605	2.1729	2.1729	1.0958	1.0958	2.1720	2.1837	2.1837
C3	2.5163	1.5296		4.1431	2.7897	2.7897	2.1674	2.1674	1.0943	1.0957	1.0957
Cl4	1.8049	2.7605	4.1431		2.3583	2.3583	2.9280	2.9280	4.9305	4.4754	4.4754
H5	1.0927	2.1729	2.7897	2.3583		1.7765	3.0667	2.5056	3.7914	3.1596	2.6147
H6	1.0927	2.1729	2.7897	2.3583	1.7765		2.5056	3.0667	3.7914	2.6147	3.1596
H7	2.1449	1.0958	2.1674	2.9280	3.0667	2.5056		1.7597	2.5052	2.5318	3.0864
H8	2.1449	1.0958	2.1674	2.9280	2.5056	3.0667	1.7597		2.5052	3.0864	2.5318
H9	3.4691	2.1720	1.0943	4.9305	3.7914	3.7914	2.5052	2.5052		1.7674	1.7674
H10	2.7877	2.1837	1.0957	4.4754	3.1596	2.6147	2.5318	3.0864	1.7674		1.7709
H11	2.7877	2.1837	1.0957	4.4754	2.6147	3.1596	3.0864	2.5318	1.7674	1.7709

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	111.245	C1	C2	H7	109.143
C1	C2	H8	109.143	C2	C1	Cl4	112.001
C2	C1	H5	111.551	C2	C1	H6	111.551
C2	C3	H9	110.642	C2	C3	H10	111.490
C2	C3	H11	111.490	C3	C2	H7	110.187
C3	C2	H8	110.187	Cl4	C1	H5	106.342
Cl4	C1	H6	106.342	H5	C1	H6	108.768
H7	C2	H8	106.825	H9	C3	H10	107.611
H9	C3	H11	107.611	H10	C3	H11	107.817

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.553
2	C	-0.092
3	C	-0.642
4	Cl	0.016
5	H	0.205
6	H	0.205
7	H	0.178
8	H	0.178
9	H	0.174
10	H	0.165
11	H	0.165

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

	x	y	z	Total
	2.367	0.292	0.000	2.385
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.919	0.116	0.000
y	0.116	-32.655	0.000
z	0.000	0.000	-32.793

Traceless
	x	y	z
x	-3.195	0.116	0.000
y	0.116	1.701	0.000
z	0.000	0.000	1.493

Polar
3z²-r²	2.987
x²-y²	-3.264
xy	0.116
xz	0.000
yz	0.000

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

	x	y	z
x	9.027	0.021	0.000
y	0.021	6.313	0.000
z	0.000	0.000	5.943

<r²> (average value of r²) Å²

<r²>	153.184
(<r²>)^1/2	12.377

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-578.657337
Energy at 298.15K	-578.665085
Nuclear repulsion energy	161.968732

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3036	10.96
2	A	3144	3019	20.18
3	A	3129	3004	35.45
4	A	3101	2977	24.28
5	A	3089	2966	4.64
6	A	3052	2930	23.28
7	A	3041	2919	24.84
8	A	1507	1447	7.66
9	A	1501	1441	9.37
10	A	1482	1423	4.81
11	A	1476	1418	5.24
12	A	1418	1361	8.80
13	A	1379	1324	0.24
14	A	1338	1284	34.34
15	A	1286	1234	2.55
16	A	1239	1190	0.61
17	A	1114	1070	0.59
18	A	1089	1046	1.50
19	A	1054	1012	3.08
20	A	906	870	9.60
21	A	869	834	5.30
22	A	796	764	20.39
23	A	664	638	21.10
24	A	425	408	1.67
25	A	297	285	0.63
26	A	213	205	1.09
27	A	136	130	0.94

Unscaled Zero Point Vibrational Energy (zpe) 20951.7 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 20115.8 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 B3PW91/6-31+G**

A	B	C
0.39794	0.10841	0.09350

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.182	0.880	0.308
C2	-1.148	0.563	-0.356
C3	-1.813	-0.716	0.144
Cl4	1.457	-0.347	-0.068
H5	0.580	1.838	-0.033
H6	0.093	0.900	1.397
H7	-1.804	1.423	-0.161
H8	-1.004	0.519	-1.442
H9	-2.777	-0.871	-0.352
H10	-1.187	-1.591	-0.057
H11	-1.996	-0.673	1.223

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5198	2.5607	1.8083	1.0918	1.0930	2.1118	2.1450	3.5012	2.8479	2.8267
C2	1.5198		1.5261	2.7737	2.1711	2.1741	1.0992	1.0964	2.1706	2.1745	2.1769
C3	2.5607	1.5261		3.2977	3.5045	2.7965	2.1612	2.1664	1.0945	1.0939	1.0960
Cl4	1.8083	2.7737	3.2977		2.3542	2.3579	3.7111	2.9488	4.2755	2.9218	3.7002
H5	1.0918	2.1711	3.5045	2.3542		1.7780	2.4227	2.4969	4.3253	3.8569	3.8094
H6	1.0930	2.1741	2.7965	2.3579	1.7780		2.5104	3.0678	3.7994	3.1554	2.6204
H7	2.1118	1.0992	2.1612	3.7111	2.4227	2.5104		1.7595	2.4997	3.0780	2.5192
H8	2.1450	1.0964	2.1664	2.9488	2.4969	3.0678	1.7595		2.5024	2.5301	3.0830
H9	3.5012	2.1706	1.0945	4.2755	4.3253	3.7994	2.4997	2.5024		1.7697	1.7696
H10	2.8479	2.1745	1.0939	2.9218	3.8569	3.1554	3.0780	2.5301	1.7697		1.7707
H11	2.8267	2.1769	1.0960	3.7002	3.8094	2.6204	2.5192	3.0830	1.7696	1.7707

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	114.430	C1	C2	H7	106.374
C1	C2	H8	109.076	C2	C1	Cl4	112.616
C2	C1	H5	111.419	C2	C1	H6	111.589
C2	C3	H9	110.773	C2	C3	H10	111.120
C2	C3	H11	111.177	C3	C2	H7	109.748
C3	C2	H8	110.323	Cl4	C1	H5	105.879
Cl4	C1	H6	106.082	H5	C1	H6	108.938
H7	C2	H8	106.530	H9	C3	H10	107.941
H9	C3	H11	107.774	H10	C3	H11	107.910

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.426
2	C	-0.199
3	C	-0.574
4	Cl	-0.062
5	H	0.205
6	H	0.205
7	H	0.165
8	H	0.177
9	H	0.166
10	H	0.182
11	H	0.159

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

	x	y	z	Total
	-1.805	1.360	0.319	2.282
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.117	0.326	0.166
y	0.326	-31.968	0.455
z	0.166	0.455	-32.866

Traceless
	x	y	z
x	-2.700	0.326	0.166
y	0.326	2.023	0.455
z	0.166	0.455	0.677

Polar
3z²-r²	1.354
x²-y²	-3.149
xy	0.326
xz	0.166
yz	0.455

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

	x	y	z
x	8.055	-0.490	-0.098
y	-0.490	6.904	0.084
z	-0.098	0.084	6.157

<r²> (average value of r²) Å²

<r²>	131.531
(<r²>)^1/2	11.469

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

using model chemistry: B3PW91/6-31+G**

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: B3PW91/6-31+G**

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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