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)

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Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-578.675772
Energy at 298.15K	-578.683300
HF Energy	-578.675772
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3013	35.73
2	A'	3037	2978	32.74
3	A'	3010	2951	13.32
4	A'	2991	2932	26.67
5	A'	1510	1480	4.50
6	A'	1493	1464	0.50
7	A'	1486	1457	1.24
8	A'	1409	1381	1.52
9	A'	1361	1335	8.12
10	A'	1278	1253	31.22
11	A'	1105	1084	0.73
12	A'	1019	999	2.21
13	A'	894	876	13.83
14	A'	702	689	45.61
15	A'	354	347	4.47
16	A'	231	226	2.32
17	A"	3101	3040	35.37
18	A"	3066	3006	37.78
19	A"	3044	2984	0.09
20	A"	1500	1471	7.14
21	A"	1311	1286	0.03
22	A"	1238	1214	0.30
23	A"	1088	1067	1.43
24	A"	866	849	0.08
25	A"	748	733	3.82
26	A"	219	215	0.01
27	A"	114	111	1.51

Unscaled Zero Point Vibrational Energy (zpe) 20623.6 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 20219.4 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 B97D3/6-31G*

A	B	C
0.85633	0.07756	0.07410

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.587	0.000
C2	0.920	-0.630	0.000
C3	2.396	-0.199	0.000
Cl4	-1.761	0.106	0.000
H5	0.149	1.207	0.893
H6	0.149	1.207	-0.893
H7	0.703	-1.247	-0.884
H8	0.703	-1.247	0.884
H9	3.056	-1.078	0.000
H10	2.637	0.402	-0.889
H11	2.637	0.402	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5256	2.5215	1.8249	1.0970	1.0970	2.1538	2.1538	3.4798	2.7887	2.7887
C2	1.5256		1.5373	2.7801	2.1832	2.1832	1.0999	1.0999	2.1820	2.1917	2.1917
C3	2.5215	1.5373		4.1677	2.7969	2.7969	2.1785	2.1785	1.0990	1.1005	1.1005
Cl4	1.8249	2.7801	4.1677		2.3778	2.3778	2.9468	2.9468	4.9598	4.4961	4.4961
H5	1.0970	2.1832	2.7969	2.3778		1.7851	3.0800	2.5158	3.8036	3.1641	2.6146
H6	1.0970	2.1832	2.7969	2.3778	1.7851		2.5158	3.0800	3.8036	2.6146	3.1641
H7	2.1538	1.0999	2.1785	2.9468	3.0800	2.5158		1.7687	2.5191	2.5416	3.0994
H8	2.1538	1.0999	2.1785	2.9468	2.5158	3.0800	1.7687		2.5191	3.0994	2.5416
H9	3.4798	2.1820	1.0990	4.9598	3.8036	3.8036	2.5191	2.5191		1.7773	1.7773
H10	2.7887	2.1917	1.1005	4.4961	3.1641	2.6146	2.5416	3.0994	1.7773		1.7788
H11	2.7887	2.1917	1.1005	4.4961	2.6146	3.1641	3.0994	2.5416	1.7773	1.7788

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	110.822	C1	C2	H7	109.164
C1	C2	H8	109.164	C2	C1	Cl4	111.840
C2	C1	H5	111.657	C2	C1	H6	111.657
C2	C3	H9	110.622	C2	C3	H10	111.302
C2	C3	H11	111.302	C3	C2	H7	110.289
C3	C2	H8	110.289	Cl4	C1	H5	106.247
Cl4	C1	H6	106.247	H5	C1	H6	108.895
H7	C2	H8	107.024	H9	C3	H10	107.809
H9	C3	H11	107.809	H10	C3	H11	107.841

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.367
2	C	-0.257
3	C	-0.465
4	Cl	-0.098
5	H	0.193
6	H	0.193
7	H	0.164
8	H	0.164
9	H	0.163
10	H	0.154
11	H	0.154

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

	x	y	z	Total
	2.349	0.315	0.000	2.370
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.255	0.105	0.000
y	0.105	-32.101	0.000
z	0.000	0.000	-32.328

Traceless
	x	y	z
x	-3.041	0.105	0.000
y	0.105	1.691	0.000
z	0.000	0.000	1.350

Polar
3z²-r²	2.700
x²-y²	-3.154
xy	0.105
xz	0.000
yz	0.000

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

	x	y	z
x	8.448	0.049	0.000
y	0.049	5.535	0.000
z	0.000	0.000	5.268

<r²> (average value of r²) Å²

<r²>	154.372
(<r²>)^1/2	12.425

Conformer 2 (gauche)

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Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-578.675956
Energy at 298.15K	-578.683632
HF Energy	-578.675956
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3040	21.54
2	A	3086	3026	26.10
3	A	3068	3007	46.59
4	A	3041	2982	30.04
5	A	3028	2968	6.62
6	A	2996	2937	25.35
7	A	2974	2916	27.95
8	A	1510	1480	5.60
9	A	1503	1474	5.66
10	A	1481	1452	2.26
11	A	1476	1447	2.79
12	A	1414	1386	4.97
13	A	1369	1342	1.62
14	A	1327	1301	37.74
15	A	1274	1249	4.86
16	A	1228	1204	0.48
17	A	1098	1077	0.57
18	A	1074	1053	1.17
19	A	1034	1014	3.17
20	A	894	876	6.71
21	A	854	837	6.32
22	A	785	770	17.77
23	A	623	610	27.58
24	A	420	412	2.19
25	A	294	288	0.89
26	A	216	212	1.43
27	A	134	131	0.87

Unscaled Zero Point Vibrational Energy (zpe) 20650.1 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 20245.4 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 B97D3/6-31G*

A	B	C
0.39150	0.10752	0.09257

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.173	0.892	0.309
C2	-1.159	0.564	-0.359
C3	-1.813	-0.728	0.145
Cl4	1.466	-0.347	-0.068
H5	0.574	1.853	-0.035
H6	0.084	0.909	1.403
H7	-1.824	1.423	-0.161
H8	-1.014	0.522	-1.449
H9	-2.785	-0.888	-0.343
H10	-1.176	-1.597	-0.066
H11	-1.982	-0.686	1.232

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5255	2.5678	1.8298	1.0962	1.0973	2.1187	2.1534	3.5131	2.8558	2.8257
C2	1.5255		1.5325	2.7931	2.1835	2.1833	1.1044	1.1006	2.1798	2.1805	2.1838
C3	2.5678	1.5325		3.3075	3.5192	2.8036	2.1720	2.1768	1.0992	1.0981	1.1008
Cl4	1.8298	2.7931	3.3075		2.3739	2.3767	3.7364	2.9685	4.2936	2.9227	3.6998
H5	1.0962	2.1835	3.5192	2.3739		1.7876	2.4387	2.5086	4.3457	3.8682	3.8183
H6	1.0973	2.1833	2.8036	2.3767	1.7876		2.5195	3.0803	3.8090	3.1664	2.6157
H7	2.1187	1.1044	2.1720	3.7364	2.4387	2.5195		1.7684	2.5095	3.0900	2.5323
H8	2.1534	1.1006	2.1768	2.9685	2.5086	3.0803	1.7684		2.5189	2.5354	3.0954
H9	3.5131	2.1798	1.0992	4.2936	4.3457	3.8090	2.5095	2.5189		1.7796	1.7794
H10	2.8558	2.1805	1.0981	2.9227	3.8682	3.1664	3.0900	2.5354	1.7796		1.7782
H11	2.8257	2.1838	1.1008	3.6998	3.8183	2.6157	2.5323	3.0954	1.7794	1.7782

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	114.218	C1	C2	H7	106.234
C1	C2	H8	109.100	C2	C1	Cl4	112.383
C2	C1	H5	111.742	C2	C1	H6	111.656
C2	C3	H9	110.774	C2	C3	H10	110.889
C2	C3	H11	110.993	C3	C2	H7	109.852
C3	C2	H8	110.452	Cl4	C1	H5	105.701
Cl4	C1	H6	105.843	H5	C1	H6	109.169
H7	C2	H8	106.638	H9	C3	H10	108.173
H9	C3	H11	107.959	H10	C3	H11	107.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.362
2	C	-0.263
3	C	-0.456
4	Cl	-0.104
5	H	0.195
6	H	0.193
7	H	0.152
8	H	0.165
9	H	0.154
10	H	0.177
11	H	0.148

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

	x	y	z	Total
	-1.782	1.322	0.308	2.240
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.516	0.317	0.157
y	0.317	-31.439	0.432
z	0.157	0.432	-32.358

Traceless
	x	y	z
x	-2.617	0.317	0.157
y	0.317	1.998	0.432
z	0.157	0.432	0.619

Polar
3z²-r²	1.238
x²-y²	-3.076
xy	0.317
xz	0.157
yz	0.432

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

	x	y	z
x	7.407	-0.597	-0.128
y	-0.597	6.237	0.135
z	-0.128	0.135	5.378

<r²> (average value of r²) Å²

<r²>	132.250
(<r²>)^1/2	11.500

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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