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/6-31G

	hartrees
Energy at 0K	-578.695325
Energy at 298.15K	-578.702917
Nuclear repulsion energy	155.181854

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3009	37.28
2	A'	3119	3001	12.69
3	A'	3064	2948	12.16
4	A'	3044	2928	26.41
5	A'	1555	1496	9.17
6	A'	1541	1483	2.45
7	A'	1526	1468	1.91
8	A'	1461	1405	5.55
9	A'	1396	1343	5.05
10	A'	1304	1255	30.63
11	A'	1144	1100	1.38
12	A'	1043	1004	4.58
13	A'	923	888	14.10
14	A'	679	653	48.76
15	A'	349	336	6.10
16	A'	231	222	3.13
17	A"	3193	3072	17.34
18	A"	3124	3005	44.44
19	A"	3098	2980	0.10
20	A"	1544	1485	9.79
21	A"	1344	1293	0.05
22	A"	1271	1223	0.08
23	A"	1098	1056	1.37
24	A"	895	861	0.17
25	A"	778	749	5.20
26	A"	229	220	0.05
27	A"	112	107	1.97

Unscaled Zero Point Vibrational Energy (zpe) 21095.8 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 20294.2 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 B3LYP/6-31G

A	B	C
0.84836	0.07517	0.07186

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.606	0.000
C2	0.973	-0.563	0.000
C3	2.432	-0.065	0.000
Cl4	-1.800	-0.007	0.000
H5	0.081	1.225	0.894
H6	0.081	1.225	-0.894
H7	0.790	-1.189	-0.881
H8	0.790	-1.189	0.881
H9	3.126	-0.912	0.000
H10	2.647	0.544	-0.887
H11	2.647	0.544	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5213	2.5227	1.9013	1.0905	1.0905	2.1503	2.1503	3.4749	2.7921	2.7921
C2	1.5213		1.5411	2.8281	2.1894	2.1894	1.0962	1.0962	2.1803	2.1933	2.1933
C3	2.5227	1.5411		4.2318	2.8270	2.8270	2.1760	2.1760	1.0952	1.0967	1.0967
Cl4	1.9013	2.8281	4.2318		2.4194	2.4194	2.9799	2.9799	5.0075	4.5672	4.5672
H5	1.0905	2.1894	2.8270	2.4194		1.7885	3.0795	2.5165	3.8262	3.1972	2.6551
H6	1.0905	2.1894	2.8270	2.4194	1.7885		2.5165	3.0795	3.8262	2.6551	3.1972
H7	2.1503	1.0962	2.1760	2.9799	3.0795	2.5165		1.7616	2.5112	2.5395	3.0941
H8	2.1503	1.0962	2.1760	2.9799	2.5165	3.0795	1.7616		2.5112	3.0941	2.5395
H9	3.4749	2.1803	1.0952	5.0075	3.8262	3.8262	2.5112	2.5112		1.7706	1.7706
H10	2.7921	2.1933	1.0967	4.5672	3.1972	2.6551	2.5395	3.0941	1.7706		1.7737
H11	2.7921	2.1933	1.0967	4.5672	2.6551	3.1972	3.0941	2.5395	1.7706	1.7737

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	110.927	C1	C2	H7	109.401
C1	C2	H8	109.401	C2	C1	Cl4	110.957
C2	C1	H5	112.882	C2	C1	H6	112.882
C2	C3	H9	110.444	C2	C3	H10	111.388
C2	C3	H11	111.388	C3	C2	H7	110.048
C3	C2	H8	110.048	Cl4	C1	H5	104.660
Cl4	C1	H6	104.660	H5	C1	H6	110.177
H7	C2	H8	106.928	H9	C3	H10	107.766
H9	C3	H11	107.766	H10	C3	H11	107.932

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.398
2	C	-0.230
3	C	-0.414
4	Cl	-0.083
5	H	0.190
6	H	0.190
7	H	0.157
8	H	0.157
9	H	0.150
10	H	0.140
11	H	0.140

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

	x	y	z	Total
	2.818	0.589	0.000	2.879
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.485	-0.240	0.000
y	-0.240	-32.317	0.000
z	0.000	0.000	-32.707

Traceless
	x	y	z
x	-3.973	-0.240	0.000
y	-0.240	2.279	0.000
z	0.000	0.000	1.694

Polar
3z²-r²	3.387
x²-y²	-4.168
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	8.442	0.393	0.000
y	0.393	5.170	0.000
z	0.000	0.000	4.895

<r²> (average value of r²) Å²

<r²>	158.506
(<r²>)^1/2	12.590

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-578.695231
Energy at 298.15K	-578.702957
Nuclear repulsion energy	159.116718

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3074	12.53
2	A	3140	3020	23.01
3	A	3124	3006	48.31
4	A	3120	3002	11.62
5	A	3083	2966	7.50
6	A	3048	2933	22.44
7	A	3021	2906	22.57
8	A	1553	1494	9.20
9	A	1544	1486	8.33
10	A	1525	1467	6.17
11	A	1522	1464	2.69
12	A	1464	1408	7.31
13	A	1414	1361	2.38
14	A	1354	1303	32.09
15	A	1301	1251	8.34
16	A	1255	1207	0.20
17	A	1129	1086	0.87
18	A	1096	1054	0.97
19	A	1072	1031	3.83
20	A	923	888	7.41
21	A	873	840	7.73
22	A	813	782	19.12
23	A	594	571	32.57
24	A	424	408	3.18
25	A	293	282	1.30
26	A	215	207	1.66
27	A	133	128	1.28

Unscaled Zero Point Vibrational Energy (zpe) 21113.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 20310.8 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 B3LYP/6-31G

A	B	C
0.38274	0.10447	0.08993

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.126	0.924	0.312
C2	-1.183	0.551	-0.367
C3	-1.818	-0.747	0.149
Cl4	1.500	-0.342	-0.066
H5	0.533	1.870	-0.043
H6	0.054	0.926	1.401
H7	-1.871	1.394	-0.195
H8	-1.026	0.494	-1.451
H9	-2.770	-0.940	-0.358
H10	-1.159	-1.603	-0.029
H11	-2.016	-0.691	1.226

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5211	2.5694	1.9064	1.0897	1.0908	2.1139	2.1495	3.5091	2.8553	2.8337
C2	1.5211		1.5349	2.8440	2.1881	2.1893	1.1018	1.0969	2.1781	2.1803	2.1848
C3	2.5694	1.5349		3.3502	3.5238	2.8060	2.1699	2.1741	1.0954	1.0945	1.0971
Cl4	1.9064	2.8440	3.3502		2.4150	2.4193	3.7946	2.9995	4.3221	2.9432	3.7622
H5	1.0897	2.1881	3.5238	2.4150		1.7905	2.4552	2.5109	4.3483	3.8632	3.8295
H6	1.0908	2.1893	2.8060	2.4193	1.7905		2.5438	3.0793	3.8146	3.1483	2.6320
H7	2.1139	1.1018	2.1699	3.7946	2.4552	2.5438		1.7612	2.5070	3.0849	2.5276
H8	2.1495	1.0969	2.1741	2.9995	2.5109	3.0793	1.7612		2.5087	2.5362	3.0901
H9	3.5091	2.1781	1.0954	4.3221	4.3483	3.8146	2.5070	2.5087		1.7728	1.7723
H10	2.8553	2.1803	1.0945	2.9432	3.8632	3.1483	3.0849	2.5362	1.7728		1.7729
H11	2.8337	2.1848	1.0971	3.7622	3.8295	2.6320	2.5276	3.0901	1.7723	1.7729

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	114.442	C1	C2	H7	106.302
C1	C2	H8	109.310	C2	C1	Cl4	111.656
C2	C1	H5	112.840	C2	C1	H6	112.871
C2	C3	H9	110.699	C2	C3	H10	110.922
C2	C3	H11	111.123	C3	C2	H7	109.673
C3	C2	H8	110.287	Cl4	C1	H5	104.075
Cl4	C1	H6	104.324	H5	C1	H6	110.399
H7	C2	H8	106.460	H9	C3	H10	108.106
H9	C3	H11	107.876	H10	C3	H11	107.988

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.389
2	C	-0.240
3	C	-0.404
4	Cl	-0.091
5	H	0.192
6	H	0.190
7	H	0.146
8	H	0.158
9	H	0.139
10	H	0.166
11	H	0.134

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

	x	y	z	Total
	-2.195	1.588	0.369	2.734
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.491	0.644	0.271
y	0.644	-31.663	0.411
z	0.271	0.411	-32.690

Traceless
	x	y	z
x	-3.315	0.644	0.271
y	0.644	2.428	0.411
z	0.271	0.411	0.887

Polar
3z²-r²	1.773
x²-y²	-3.828
xy	0.644
xz	0.271
yz	0.411

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

	x	y	z
x	7.250	-0.895	-0.201
y	-0.895	5.988	0.187
z	-0.201	0.187	5.002

<r²> (average value of r²) Å²

<r²>	135.404
(<r²>)^1/2	11.636

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

using model chemistry: B3LYP/6-31G

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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

using model chemistry: B3LYP/6-31G

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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