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 B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-578.824235
Energy at 298.15K	-578.831841
Nuclear repulsion energy	157.934355

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	2992	30.71
2	A'	3075	2973	23.72
3	A'	3041	2940	11.37
4	A'	3026	2925	21.50
5	A'	1512	1462	6.80
6	A'	1496	1446	0.68
7	A'	1490	1440	1.69
8	A'	1416	1369	2.62
9	A'	1372	1326	4.50
10	A'	1284	1241	23.67
11	A'	1117	1080	0.66
12	A'	1031	996	1.69
13	A'	904	874	12.00
14	A'	723	699	39.79
15	A'	358	346	3.29
16	A'	232	225	1.95
17	A"	3130	3026	19.29
18	A"	3089	2986	35.18
19	A"	3066	2963	0.04
20	A"	1500	1449	7.47
21	A"	1323	1279	0.01
22	A"	1248	1206	0.26
23	A"	1092	1055	0.90
24	A"	873	844	0.10
25	A"	754	729	3.29
26	A"	220	213	0.01
27	A"	116	112	1.49

Unscaled Zero Point Vibrational Energy (zpe) 20791.2 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 20096.7 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 B3LYP/cc-pVTZ

A	B	C
0.87001	0.07815	0.07469

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.586	0.000
C2	0.914	-0.625	0.000
C3	2.388	-0.211	0.000
Cl4	-1.753	0.111	0.000
H5	0.143	1.201	0.885
H6	0.143	1.201	-0.885
H7	0.696	-1.238	-0.876
H8	0.696	-1.238	0.876
H9	3.034	-1.089	0.000
H10	2.636	0.383	-0.882
H11	2.636	0.383	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5174	2.5174	1.8160	1.0873	1.0873	2.1397	2.1397	3.4659	2.7867	2.7867
C2	1.5174		1.5302	2.7668	2.1708	2.1708	1.0912	1.0912	2.1700	2.1805	2.1805
C3	2.5174	1.5302		4.1530	2.7959	2.7959	2.1642	2.1642	1.0901	1.0916	1.0916
Cl4	1.8160	2.7668	4.1530		2.3592	2.3592	2.9295	2.9295	4.9351	4.4843	4.4843
H5	1.0873	2.1708	2.7959	2.3592		1.7702	3.0586	2.5009	3.7930	3.1631	2.6236
H6	1.0873	2.1708	2.7959	2.3592	1.7702		2.5009	3.0586	3.7930	2.6236	3.1631
H7	2.1397	1.0912	2.1642	2.9295	3.0586	2.5009		1.7517	2.5015	2.5275	3.0786
H8	2.1397	1.0912	2.1642	2.9295	2.5009	3.0586	1.7517		2.5015	3.0786	2.5275
H9	3.4659	2.1700	1.0901	4.9351	3.7930	3.7930	2.5015	2.5015		1.7611	1.7611
H10	2.7867	2.1805	1.0916	4.4843	3.1631	2.6236	2.5275	3.0786	1.7611		1.7636
H11	2.7867	2.1805	1.0916	4.4843	2.6236	3.1631	3.0786	2.5275	1.7611	1.7636

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	111.384	C1	C2	H7	109.124
C1	C2	H8	109.124	C2	C1	Cl4	111.891
C2	C1	H5	111.845	C2	C1	H6	111.845
C2	C3	H9	110.696	C2	C3	H10	111.444
C2	C3	H11	111.444	C3	C2	H7	110.164
C3	C2	H8	110.164	Cl4	C1	H5	105.962
Cl4	C1	H6	105.962	H5	C1	H6	108.993
H7	C2	H8	106.761	H9	C3	H10	107.655
H9	C3	H11	107.655	H10	C3	H11	107.770

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.102
2	C	-0.147
3	C	-0.303
4	Cl	-0.191
5	H	0.120
6	H	0.120
7	H	0.104
8	H	0.104
9	H	0.106
10	H	0.094
11	H	0.094

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

	x	y	z	Total
	2.238	0.288	0.000	2.257
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.922	0.096	0.000
y	0.096	-32.809	0.000
z	0.000	0.000	-32.900

Traceless
	x	y	z
x	-3.067	0.096	0.000
y	0.096	1.602	0.000
z	0.000	0.000	1.466

Polar
3z²-r²	2.931
x²-y²	-3.113
xy	0.096
xz	0.000
yz	0.000

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

	x	y	z
x	9.572	0.012	0.000
y	0.012	6.536	0.000
z	0.000	0.000	6.087

<r²> (average value of r²) Å²

<r²>	153.685
(<r²>)^1/2	12.397

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-578.824049
Energy at 298.15K	-578.831790
Nuclear repulsion energy	161.773466

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3028	12.47
2	A	3106	3003	22.11
3	A	3091	2988	43.31
4	A	3079	2976	16.80
5	A	3054	2952	7.48
6	A	3031	2929	20.27
7	A	3011	2910	23.28
8	A	1509	1459	5.85
9	A	1502	1452	7.38
10	A	1486	1436	3.75
11	A	1480	1430	3.03
12	A	1419	1372	5.56
13	A	1384	1337	1.19
14	A	1334	1290	26.26
15	A	1283	1240	5.04
16	A	1238	1196	0.39
17	A	1107	1070	0.33
18	A	1081	1045	0.79
19	A	1046	1011	3.45
20	A	903	873	5.87
21	A	861	832	6.63
22	A	794	768	15.98
23	A	642	621	22.62
24	A	422	408	1.76
25	A	294	284	0.80
26	A	211	204	1.06
27	A	134	130	0.89

Unscaled Zero Point Vibrational Energy (zpe) 20817.6 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 20122.3 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 B3LYP/cc-pVTZ

A	B	C
0.39820	0.10777	0.09304

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.174	0.883	0.310
C2	-1.151	0.560	-0.358
C3	-1.817	-0.718	0.144
Cl4	1.463	-0.346	-0.067
H5	0.573	1.834	-0.029
H6	0.089	0.897	1.394
H7	-1.808	1.417	-0.173
H8	-1.002	0.511	-1.438
H9	-2.773	-0.877	-0.355
H10	-1.190	-1.588	-0.045
H11	-2.006	-0.668	1.218

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5178	2.5601	1.8204	1.0861	1.0876	2.1085	2.1392	3.4964	2.8443	2.8256
C2	1.5178		1.5262	2.7817	2.1684	2.1721	1.0953	1.0918	2.1676	2.1712	2.1734
C3	2.5601	1.5262		3.3085	3.5009	2.7934	2.1578	2.1628	1.0902	1.0894	1.0920
Cl4	1.8204	2.7817	3.3085		2.3552	2.3594	3.7174	2.9483	4.2796	2.9297	3.7145
H5	1.0861	2.1684	3.5009	2.3552		1.7717	2.4216	2.4934	4.3192	3.8497	3.8041
H6	1.0876	2.1721	2.7934	2.3594	1.7717		2.5148	3.0594	3.7946	3.1432	2.6211
H7	2.1085	1.0953	2.1578	3.7174	2.4216	2.5148		1.7521	2.4951	3.0702	2.5138
H8	2.1392	1.0918	2.1628	2.9483	2.4934	3.0594	1.7521		2.4972	2.5263	3.0749
H9	3.4964	2.1676	1.0902	4.2796	4.3192	3.7946	2.4951	2.4972		1.7633	1.7628
H10	2.8443	2.1712	1.0894	2.9297	3.8497	3.1432	3.0702	2.5263	1.7633		1.7635
H11	2.8256	2.1734	1.0920	3.7145	3.8041	2.6211	2.5138	3.0749	1.7628	1.7635

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	114.498	C1	C2	H7	106.468
C1	C2	H8	109.029	C2	C1	Cl4	112.563
C2	C1	H5	111.687	C2	C1	H6	111.898
C2	C3	H9	110.786	C2	C3	H10	111.116
C2	C3	H11	111.141	C3	C2	H7	109.702
C3	C2	H8	110.303	Cl4	C1	H5	105.451
Cl4	C1	H6	105.679	H5	C1	H6	109.184
H7	C2	H8	106.477	H9	C3	H10	107.997
H9	C3	H11	107.769	H10	C3	H11	107.890

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.111
2	C	-0.152
3	C	-0.291
4	Cl	-0.191
5	H	0.130
6	H	0.119
7	H	0.096
8	H	0.102
9	H	0.100
10	H	0.111
11	H	0.088

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

	x	y	z	Total
	-1.705	1.290	0.292	2.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.124	0.239	0.140
y	0.239	-32.174	0.435
z	0.140	0.435	-32.995

Traceless
	x	y	z
x	-2.539	0.239	0.140
y	0.239	1.885	0.435
z	0.140	0.435	0.654

Polar
3z²-r²	1.308
x²-y²	-2.949
xy	0.239
xz	0.140
yz	0.435

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

	x	y	z
x	8.457	-0.482	-0.091
y	-0.482	7.224	0.122
z	-0.091	0.122	6.269

<r²> (average value of r²) Å²

<r²>	132.022
(<r²>)^1/2	11.490

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

using model chemistry: B3LYP/cc-pVTZ

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: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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