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 BLYP/cc-pVDZ

	hartrees
Energy at 0K	-578.653504
Energy at 298.15K	-578.660999
Nuclear repulsion energy	155.775842

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3024	3029	29.60
2	A'	2989	2994	27.82
3	A'	2962	2967	12.19
4	A'	2950	2955	24.30
5	A'	1444	1446	3.06
6	A'	1427	1429	0.61
7	A'	1422	1424	0.66
8	A'	1357	1359	0.32
9	A'	1313	1315	2.32
10	A'	1222	1224	32.49
11	A'	1078	1080	0.37
12	A'	1001	1003	1.37
13	A'	878	879	12.30
14	A'	687	688	40.85
15	A'	345	345	3.92
16	A'	225	226	2.04
17	A"	3050	3055	28.57
18	A"	3017	3022	33.96
19	A"	2992	2997	0.35
20	A"	1429	1431	5.73
21	A"	1271	1273	0.00
22	A"	1194	1196	0.15
23	A"	1038	1039	1.01
24	A"	841	843	0.14
25	A"	740	741	3.32
26	A"	225	226	0.03
27	A"	115	115	1.24

Unscaled Zero Point Vibrational Energy (zpe) 20116.2 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 20148.4 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 BLYP/cc-pVDZ

A	B	C
0.84671	0.07611	0.07276

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.592	0.000
C2	0.934	-0.622	0.000
C3	2.418	-0.192	0.000
Cl4	-1.778	0.096	0.000
H5	0.135	1.221	0.901
H6	0.135	1.221	-0.901
H7	0.717	-1.248	-0.891
H8	0.717	-1.248	0.891
H9	3.083	-1.078	0.000
H10	2.667	0.414	-0.896
H11	2.667	0.414	0.896

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5322	2.5416	1.8463	1.1067	1.1067	2.1663	2.1663	3.5066	2.8191	2.8191
C2	1.5322		1.5445	2.8061	2.2016	2.2016	1.1101	1.1101	2.1967	2.2090	2.2090
C3	2.5416	1.5445		4.2058	2.8314	2.8314	2.1914	2.1914	1.1086	1.1103	1.1103
Cl4	1.8463	2.8061	4.2058		2.3955	2.3955	2.9705	2.9705	5.0012	4.5459	4.5459
H5	1.1067	2.2016	2.8314	2.3955		1.8014	3.1052	2.5364	3.8456	3.2076	2.6571
H6	1.1067	2.2016	2.8314	2.3955	1.8014		2.5364	3.1052	3.8456	2.6571	3.2076
H7	2.1663	1.1101	2.1914	2.9705	3.1052	2.5364		1.7814	2.5342	2.5627	3.1241
H8	2.1663	1.1101	2.1914	2.9705	2.5364	3.1052	1.7814		2.5342	3.1241	2.5627
H9	3.5066	2.1967	1.1086	5.0012	3.8456	3.8456	2.5342	2.5342		1.7902	1.7902
H10	2.8191	2.2090	1.1103	4.5459	3.2076	2.6571	2.5627	3.1241	1.7902		1.7923
H11	2.8191	2.2090	1.1103	4.5459	2.6571	3.2076	3.1241	2.5627	1.7902	1.7923

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	111.393	C1	C2	H7	109.098
C1	C2	H8	109.098	C2	C1	Cl4	111.981
C2	C1	H5	112.075	C2	C1	H6	112.075
C2	C3	H9	110.709	C2	C3	H10	111.578
C2	C3	H11	111.578	C3	C2	H7	110.207
C3	C2	H8	110.207	Cl4	C1	H5	105.685
Cl4	C1	H6	105.685	H5	C1	H6	108.941
H7	C2	H8	106.714	H9	C3	H10	107.573
H9	C3	H11	107.573	H10	C3	H11	107.634

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.030
2	C	0.024
3	C	0.001
4	Cl	-0.153
5	H	0.050
6	H	0.050
7	H	0.012
8	H	0.012
9	H	0.012
10	H	0.012
11	H	0.012

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

	x	y	z	Total
	2.151	0.298	0.000	2.172
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.352	0.081	0.000
y	0.081	-32.620	0.000
z	0.000	0.000	-32.825

Traceless
	x	y	z
x	-2.629	0.081	0.000
y	0.081	1.469	0.000
z	0.000	0.000	1.160

Polar
3z²-r²	2.321
x²-y²	-2.732
xy	0.081
xz	0.000
yz	0.000

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

	x	y	z
x	9.046	0.055	0.000
y	0.055	5.934	0.000
z	0.000	0.000	5.530

<r²> (average value of r²) Å²

<r²>	157.070
(<r²>)^1/2	12.533

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-578.653586
Energy at 298.15K	-578.661207
Nuclear repulsion energy	159.533612

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3055	3060	16.74
2	A	3037	3042	20.68
3	A	3020	3025	39.65
4	A	2996	3001	24.79
5	A	2978	2982	8.11
6	A	2955	2959	22.02
7	A	2928	2933	25.55
8	A	1441	1443	3.88
9	A	1432	1434	6.05
10	A	1414	1417	0.88
11	A	1407	1409	2.12
12	A	1360	1362	3.32
13	A	1329	1331	3.05
14	A	1277	1279	27.73
15	A	1227	1229	10.75
16	A	1185	1187	0.36
17	A	1067	1069	1.51
18	A	1035	1037	0.65
19	A	1013	1015	2.74
20	A	873	874	6.65
21	A	834	836	5.49
22	A	768	769	15.18
23	A	608	609	25.63
24	A	409	409	2.06
25	A	290	290	0.83
26	A	208	209	1.48
27	A	135	135	0.84

Unscaled Zero Point Vibrational Energy (zpe) 20138.3 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 20170.5 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 BLYP/cc-pVDZ

A	B	C
0.38766	0.10492	0.09054

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.168	0.897	0.310
C2	-1.169	0.563	-0.359
C3	-1.837	-0.729	0.145
Cl4	1.485	-0.349	-0.068
H5	0.576	1.863	-0.040
H6	0.090	0.914	1.415
H7	-1.838	1.434	-0.167
H8	-1.022	0.520	-1.459
H9	-2.807	-0.897	-0.365
H10	-1.193	-1.611	-0.046
H11	-2.033	-0.682	1.237

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5322	2.5871	1.8524	1.1053	1.1069	2.1307	2.1659	3.5394	2.8756	2.8629
C2	1.5322		1.5400	2.8219	2.1988	2.2030	1.1145	1.1107	2.1948	2.1968	2.2014
C3	2.5871	1.5400		3.3508	3.5461	2.8324	2.1856	2.1904	1.1086	1.1080	1.1107
Cl4	1.8524	2.8219	3.3508		2.3918	2.3956	3.7726	2.9965	4.3376	2.9608	3.7670
H5	1.1053	2.1988	3.5461	2.3918		1.8038	2.4548	2.5241	4.3781	3.8980	3.8617
H6	1.1069	2.2030	2.8324	2.3956	1.8038		2.5472	3.1065	3.8517	3.1857	2.6611
H7	2.1307	1.1145	2.1856	3.7726	2.4548	2.5472		1.7808	2.5323	3.1145	2.5471
H8	2.1659	1.1107	2.1904	2.9965	2.5241	3.1065	1.7808		2.5284	2.5626	3.1205
H9	3.5394	2.1948	1.1086	4.3376	4.3781	3.8517	2.5323	2.5284		1.7934	1.7922
H10	2.8756	2.1968	1.1080	2.9608	3.8980	3.1857	3.1145	2.5626	1.7934		1.7923
H11	2.8629	2.2014	1.1107	3.7670	3.8617	2.6611	2.5471	3.1205	1.7922	1.7923

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	114.722	C1	C2	H7	106.152
C1	C2	H8	109.032	C2	C1	Cl4	112.628
C2	C1	H5	111.933	C2	C1	H6	112.176
C2	C3	H9	110.867	C2	C3	H10	111.064
C2	C3	H11	111.269	C3	C2	H7	109.805
C3	C2	H8	110.406	Cl4	C1	H5	105.110
Cl4	C1	H6	105.298	H5	C1	H6	109.250
H7	C2	H8	106.315	H9	C3	H10	108.005
H9	C3	H11	107.712	H10	C3	H11	107.772

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.019
2	C	0.010
3	C	0.013
4	Cl	-0.155
5	H	0.047
6	H	0.050
7	H	0.004
8	H	0.011
9	H	0.007
10	H	0.025
11	H	0.007

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

	x	y	z	Total
	-1.633	1.223	0.275	2.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.710	0.208	0.133
y	0.208	-31.987	0.402
z	0.133	0.402	-32.862

Traceless
	x	y	z
x	-2.286	0.208	0.133
y	0.208	1.800	0.402
z	0.133	0.402	0.486

Polar
3z²-r²	0.972
x²-y²	-2.724
xy	0.208
xz	0.133
yz	0.402

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

	x	y	z
x	7.908	-0.553	-0.101
y	-0.553	6.693	0.140
z	-0.101	0.140	5.706

<r²> (average value of r²) Å²

<r²>	134.922
(<r²>)^1/2	11.616

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

using model chemistry: BLYP/cc-pVDZ

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: BLYP/cc-pVDZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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