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 B3PW91/3-21G

	hartrees
Energy at 0K	-575.805928
Energy at 298.15K	-575.813551
Nuclear repulsion energy	155.656126

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3014	24.74
2	A'	3129	3007	6.69
3	A'	3085	2965	5.87
4	A'	3056	2937	17.55
5	A'	1562	1502	10.78
6	A'	1546	1486	5.11
7	A'	1524	1465	3.49
8	A'	1457	1400	11.53
9	A'	1382	1329	5.55
10	A'	1293	1243	22.26
11	A'	1140	1095	3.40
12	A'	1027	987	5.69
13	A'	918	883	16.52
14	A'	692	665	45.65
15	A'	354	340	5.19
16	A'	232	223	2.95
17	A"	3205	3080	8.44
18	A"	3141	3019	22.73
19	A"	3116	2995	2.96
20	A"	1560	1500	12.44
21	A"	1358	1305	0.08
22	A"	1270	1221	0.00
23	A"	1097	1054	1.64
24	A"	890	855	0.36
25	A"	771	741	7.90
26	A"	236	227	0.07
27	A"	116	111	1.87

Unscaled Zero Point Vibrational Energy (zpe) 21145.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20325.4 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 B3PW91/3-21G

A	B	C
0.83860	0.07615	0.07270

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.615	0.000
C2	0.965	-0.558	0.000
C3	2.420	-0.045	0.000
Cl4	-1.787	-0.024	0.000
H5	0.077	1.228	0.899
H6	0.077	1.228	-0.899
H7	0.782	-1.177	-0.886
H8	0.782	-1.177	0.886
H9	3.119	-0.889	0.000
H10	2.619	0.564	-0.890
H11	2.619	0.564	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5195	2.5085	1.8984	1.0906	1.0906	2.1466	2.1466	3.4629	2.7665	2.7665
C2	1.5195		1.5427	2.8036	2.1879	2.1879	1.0958	1.0958	2.1794	2.1881	2.1881
C3	2.5085	1.5427		4.2073	2.8138	2.8138	2.1790	2.1790	1.0957	1.0967	1.0967
Cl4	1.8984	2.8036	4.2073		2.4193	2.4193	2.9519	2.9519	4.9821	4.5337	4.5337
H5	1.0906	2.1879	2.8138	2.4193		1.7983	3.0765	2.5058	3.8134	3.1782	2.6271
H6	1.0906	2.1879	2.8138	2.4193	1.7983		2.5058	3.0765	3.8134	2.6271	3.1782
H7	2.1466	1.0958	2.1790	2.9519	3.0765	2.5058		1.7717	2.5161	2.5311	3.0917
H8	2.1466	1.0958	2.1790	2.9519	2.5058	3.0765	1.7717		2.5161	3.0917	2.5311
H9	3.4629	2.1794	1.0957	4.9821	3.8134	3.8134	2.5161	2.5161		1.7757	1.7757
H10	2.7665	2.1881	1.0967	4.5337	3.1782	2.6271	2.5311	3.0917	1.7757		1.7792
H11	2.7665	2.1881	1.0967	4.5337	2.6271	3.1782	3.0917	2.5311	1.7757	1.7792

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	110.000	C1	C2	H7	109.260
C1	C2	H8	109.260	C2	C1	Cl4	109.728
C2	C1	H5	112.881	C2	C1	H6	112.881
C2	C3	H9	110.233	C2	C3	H10	110.863
C2	C3	H11	110.863	C3	C2	H7	110.198
C3	C2	H8	110.198	Cl4	C1	H5	104.826
Cl4	C1	H6	104.826	H5	C1	H6	111.060
H7	C2	H8	107.886	H9	C3	H10	108.182
H9	C3	H11	108.182	H10	C3	H11	108.427

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.563
2	C	-0.440
3	C	-0.621
4	Cl	-0.064
5	H	0.272
6	H	0.272
7	H	0.243
8	H	0.243
9	H	0.227
10	H	0.216
11	H	0.216

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

	x	y	z	Total
	2.834	0.615	0.000	2.900
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.409	-0.240	0.000
y	-0.240	-32.253	0.000
z	0.000	0.000	-32.630

Traceless
	x	y	z
x	-3.967	-0.240	0.000
y	-0.240	2.266	0.000
z	0.000	0.000	1.701

Polar
3z²-r²	3.403
x²-y²	-4.156
xy	-0.240
xz	0.000
yz	0.000

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

	x	y	z
x	8.130	0.439	0.000
y	0.439	4.905	0.000
z	0.000	0.000	4.612

<r²> (average value of r²) Å²

<r²>	156.947
(<r²>)^1/2	12.528

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-575.806311
Energy at 298.15K	-575.814091
Nuclear repulsion energy	160.201863

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3080	5.94
2	A	3149	3027	12.65
3	A	3136	3015	34.65
4	A	3130	3009	3.31
5	A	3105	2985	2.26
6	A	3061	2942	15.82
7	A	3045	2927	12.40
8	A	1566	1505	9.89
9	A	1559	1498	11.26
10	A	1526	1467	10.31
11	A	1521	1462	4.82
12	A	1459	1402	13.70
13	A	1404	1350	0.46
14	A	1358	1305	21.00
15	A	1295	1245	9.16
16	A	1258	1209	0.39
17	A	1124	1080	0.41
18	A	1093	1050	2.04
19	A	1057	1016	3.83
20	A	919	884	8.83
21	A	868	834	8.98
22	A	810	779	24.20
23	A	613	589	27.62
24	A	428	411	2.46
25	A	299	287	1.21
26	A	224	215	1.74
27	A	142	137	1.19

Unscaled Zero Point Vibrational Energy (zpe) 21176.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20355.2 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 B3PW91/3-21G

A	B	C
0.37551	0.10846	0.09263

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.118	0.940	0.318
C2	-1.177	0.553	-0.376
C3	-1.767	-0.762	0.154
Cl4	1.471	-0.341	-0.067
H5	0.532	1.883	-0.039
H6	0.035	0.931	1.406
H7	-1.889	1.376	-0.208
H8	-1.001	0.486	-1.456
H9	-2.694	-1.010	-0.373
H10	-1.052	-1.578	0.009
H11	-1.989	-0.682	1.225

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5192	2.5446	1.9023	1.0902	1.0909	2.1204	2.1455	3.4912	2.7936	2.8095
C2	1.5192		1.5358	2.8121	2.1915	2.1878	1.1011	1.0964	2.1784	2.1696	2.1792
C3	2.5446	1.5358		3.2728	3.5097	2.7715	2.1724	2.1765	1.0955	1.0949	1.0970
Cl4	1.9023	2.8121	3.2728		2.4141	2.4187	3.7762	2.9533	4.2301	2.8111	3.7097
H5	1.0902	2.1915	3.5097	2.4141		1.7996	2.4792	2.5116	4.3462	3.8067	3.8122
H6	1.0909	2.1878	2.7715	2.4187	1.7996		2.5506	3.0756	3.7926	3.0712	2.5949
H7	2.1204	1.1011	2.1724	3.7762	2.4792	2.5506		1.7715	2.5239	3.0787	2.5104
H8	2.1455	1.0964	2.1765	2.9533	2.5116	3.0756	1.7715		2.5057	2.5316	3.0871
H9	3.4912	2.1784	1.0955	4.2301	4.3462	3.7926	2.5239	2.5057		1.7797	1.7779
H10	2.7936	2.1696	1.0949	2.8111	3.8067	3.0712	3.0787	2.5316	1.7797		1.7786
H11	2.8095	2.1792	1.0970	3.7097	3.8122	2.5949	2.5104	3.0871	1.7779	1.7786

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	112.800	C1	C2	H7	106.955
C1	C2	H8	109.159	C2	C1	Cl4	110.048
C2	C1	H5	113.222	C2	C1	H6	112.870
C2	C3	H9	110.647	C2	C3	H10	109.988
C2	C3	H11	110.622	C3	C2	H7	109.846
C3	C2	H8	110.444	Cl4	C1	H5	104.247
Cl4	C1	H6	104.530	H5	C1	H6	111.197
H7	C2	H8	107.441	H9	C3	H10	108.686
H9	C3	H11	108.363	H10	C3	H11	108.472

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.558
2	C	-0.447
3	C	-0.617
4	Cl	-0.071
5	H	0.274
6	H	0.271
7	H	0.234
8	H	0.244
9	H	0.217
10	H	0.243
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
	-2.175	1.580	0.372	2.714
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.394	0.640	0.248
y	0.640	-31.594	0.416
z	0.248	0.416	-32.616

Traceless
	x	y	z
x	-3.289	0.640	0.248
y	0.640	2.411	0.416
z	0.248	0.416	0.878

Polar
3z²-r²	1.756
x²-y²	-3.800
xy	0.640
xz	0.248
yz	0.416

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

	x	y	z
x	6.889	-0.859	-0.207
y	-0.859	5.739	0.191
z	-0.207	0.191	4.725

<r²> (average value of r²) Å²

<r²>	132.403
(<r²>)^1/2	11.507

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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