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)

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Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-578.704188
Energy at 298.15K	-578.711808
Nuclear repulsion energy	158.250825

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3001	27.62
2	A'	3084	2970	26.97
3	A'	3052	2939	11.17
4	A'	3035	2923	22.27
5	A'	1503	1448	8.24
6	A'	1488	1433	1.10
7	A'	1481	1426	1.81
8	A'	1407	1355	3.15
9	A'	1372	1321	10.61
10	A'	1288	1240	23.06
11	A'	1122	1081	0.96
12	A'	1049	1011	2.02
13	A'	912	878	15.09
14	A'	742	715	41.66
15	A'	362	349	3.22
16	A'	231	222	2.08
17	A"	3146	3030	21.74
18	A"	3109	2995	32.86
19	A"	3085	2971	0.00
20	A"	1492	1437	9.68
21	A"	1321	1273	0.13
22	A"	1244	1198	0.51
23	A"	1098	1058	2.34
24	A"	872	840	0.03
25	A"	753	725	4.74
26	A"	222	214	0.04
27	A"	118	113	1.37

Unscaled Zero Point Vibrational Energy (zpe) 20850.8 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 20081.4 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 B3PW91/6-311G**

A	B	C
0.86947	0.07863	0.07515

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.585	0.000
C2	0.907	-0.630	0.000
C3	2.380	-0.226	0.000
Cl4	-1.745	0.123	0.000
H5	0.150	1.201	0.888
H6	0.150	1.201	-0.888
H7	0.683	-1.244	-0.878
H8	0.683	-1.244	0.878
H9	3.022	-1.110	0.000
H10	2.633	0.367	-0.884
H11	2.633	0.367	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5162	2.5140	1.8055	1.0908	1.0908	2.1407	2.1407	3.4652	2.7857	2.7857
C2	1.5162		1.5273	2.7569	2.1708	2.1708	1.0945	1.0945	2.1693	2.1807	2.1807
C3	2.5140	1.5273		4.1397	2.7917	2.7917	2.1643	2.1643	1.0929	1.0944	1.0944
Cl4	1.8055	2.7569	4.1397		2.3543	2.3543	2.9219	2.9219	4.9245	4.4731	4.4731
H5	1.0908	2.1708	2.7917	2.3543		1.7757	3.0624	2.5018	3.7916	3.1619	2.6187
H6	1.0908	2.1708	2.7917	2.3543	1.7757		2.5018	3.0624	3.7916	2.6187	3.1619
H7	2.1407	1.0945	2.1643	2.9219	3.0624	2.5018		1.7568	2.5020	2.5287	3.0824
H8	2.1407	1.0945	2.1643	2.9219	2.5018	3.0624	1.7568		2.5020	3.0824	2.5287
H9	3.4652	2.1693	1.0929	4.9245	3.7916	3.7916	2.5020	2.5020		1.7650	1.7650
H10	2.7857	2.1807	1.0944	4.4731	3.1619	2.6187	2.5287	3.0824	1.7650		1.7685
H11	2.7857	2.1807	1.0944	4.4731	2.6187	3.1619	3.0824	2.5287	1.7650	1.7685

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	111.386	C1	C2	H7	109.101
C1	C2	H8	109.101	C2	C1	Cl4	111.900
C2	C1	H5	111.715	C2	C1	H6	111.715
C2	C3	H9	110.680	C2	C3	H10	111.493
C2	C3	H11	111.493	C3	C2	H7	110.189
C3	C2	H8	110.189	Cl4	C1	H5	106.112
Cl4	C1	H6	106.112	H5	C1	H6	108.970
H7	C2	H8	106.753	H9	C3	H10	107.598
H9	C3	H11	107.598	H10	C3	H11	107.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.319
2	C	-0.261
3	C	-0.343
4	Cl	-0.117
5	H	0.180
6	H	0.180
7	H	0.149
8	H	0.149
9	H	0.134
10	H	0.124
11	H	0.124

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

	x	y	z	Total
	2.375	0.281	0.000	2.391
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.880	0.127	0.000
y	0.127	-32.739	0.000
z	0.000	0.000	-32.910

Traceless
	x	y	z
x	-3.055	0.127	0.000
y	0.127	1.656	0.000
z	0.000	0.000	1.399

Polar
3z²-r²	2.798
x²-y²	-3.141
xy	0.127
xz	0.000
yz	0.000

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

	x	y	z
x	9.020	0.070	0.000
y	0.070	5.864	0.000
z	0.000	0.000	5.423

<r²> (average value of r²) Å²

<r²>	152.966
(<r²>)^1/2	12.368

Conformer 2 (gauche)

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Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-578.704112
Energy at 298.15K	-578.711866
Nuclear repulsion energy	162.110560

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3032	13.52
2	A	3125	3010	21.77
3	A	3112	2997	37.60
4	A	3089	2975	23.89
5	A	3073	2959	4.07
6	A	3040	2928	20.80
7	A	3028	2917	22.00
8	A	1502	1446	7.28
9	A	1495	1440	9.09
10	A	1474	1420	4.02
11	A	1469	1415	4.82
12	A	1412	1360	7.08
13	A	1378	1327	0.21
14	A	1337	1287	32.40
15	A	1284	1237	2.63
16	A	1238	1192	0.78
17	A	1113	1072	0.68
18	A	1088	1047	2.07
19	A	1053	1014	3.16
20	A	905	872	8.96
21	A	867	835	5.56
22	A	794	765	20.92
23	A	661	637	22.09
24	A	422	406	1.83
25	A	296	285	0.70
26	A	212	204	0.95
27	A	135	130	0.80

Unscaled Zero Point Vibrational Energy (zpe) 20874.4 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 20104.1 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 B3PW91/6-311G**

A	B	C
0.39958	0.10841	0.09363

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.180	0.878	0.310
C2	-1.145	0.561	-0.358
C3	-1.815	-0.713	0.144
Cl4	1.457	-0.346	-0.068
H5	0.580	1.834	-0.027
H6	0.091	0.891	1.398
H7	-1.800	1.422	-0.173
H8	-0.995	0.510	-1.441
H9	-2.774	-0.870	-0.357
H10	-1.189	-1.589	-0.046
H11	-2.004	-0.663	1.221

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5171	2.5569	1.8086	1.0897	1.0911	2.1097	2.1405	3.4962	2.8435	2.8236
C2	1.5171		1.5244	2.7703	2.1689	2.1720	1.0978	1.0949	2.1682	2.1724	2.1743
C3	2.5569	1.5244		3.2989	3.5001	2.7887	2.1587	2.1640	1.0930	1.0924	1.0947
Cl4	1.8086	2.7703	3.2989		2.3499	2.3542	3.7074	2.9376	4.2725	2.9235	3.7068
H5	1.0897	2.1689	3.5001	2.3499		1.7770	2.4199	2.4959	4.3204	3.8527	3.8035
H6	1.0911	2.1720	2.7887	2.3542	1.7770		2.5154	3.0630	3.7928	3.1419	2.6143
H7	2.1097	1.0978	2.1587	3.7074	2.4199	2.5154		1.7569	2.4970	3.0746	2.5160
H8	2.1405	1.0949	2.1640	2.9376	2.4959	3.0630	1.7569		2.4995	2.5281	3.0793
H9	3.4962	2.1682	1.0930	4.2725	4.3204	3.7928	2.4970	2.4995		1.7670	1.7674
H10	2.8435	2.1724	1.0924	2.9235	3.8527	3.1419	3.0746	2.5281	1.7670		1.7684
H11	2.8236	2.1743	1.0947	3.7068	3.8035	2.6143	2.5160	3.0793	1.7674	1.7684

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	114.426	C1	C2	H7	106.468
C1	C2	H8	108.998	C2	C1	Cl4	112.522
C2	C1	H5	111.563	C2	C1	H6	111.729
C2	C3	H9	110.784	C2	C3	H10	111.154
C2	C3	H11	111.169	C3	C2	H7	109.748
C3	C2	H8	110.341	Cl4	C1	H5	105.654
Cl4	C1	H6	105.892	H5	C1	H6	109.138
H7	C2	H8	106.501	H9	C3	H10	107.906
H9	C3	H11	107.777	H10	C3	H11	107.903

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.320
2	C	-0.271
3	C	-0.328
4	Cl	-0.120
5	H	0.185
6	H	0.179
7	H	0.134
8	H	0.150
9	H	0.127
10	H	0.146
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
	-1.844	1.317	0.312	2.288
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.205	0.298	0.159
y	0.298	-32.040	0.442
z	0.159	0.442	-32.971

Traceless
	x	y	z
x	-2.699	0.298	0.159
y	0.298	2.048	0.442
z	0.159	0.442	0.651

Polar
3z²-r²	1.303
x²-y²	-3.165
xy	0.298
xz	0.159
yz	0.442

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

	x	y	z
x	7.846	-0.652	-0.127
y	-0.652	6.643	0.170
z	-0.127	0.170	5.625

<r²> (average value of r²) Å²

<r²>	131.445
(<r²>)^1/2	11.465

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

using model chemistry: B3PW91/6-311G**

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: B3PW91/6-311G**

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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