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 B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-578.761726
Energy at 298.15K	-578.769338
Nuclear repulsion energy	157.220303

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3015	26.99
2	A'	3072	2980	25.39
3	A'	3043	2952	11.41
4	A'	3027	2937	23.78
5	A'	1483	1439	4.37
6	A'	1467	1423	0.43
7	A'	1463	1420	1.49
8	A'	1396	1355	0.61
9	A'	1359	1318	4.27
10	A'	1263	1225	29.52
11	A'	1115	1081	0.37
12	A'	1043	1012	1.27
13	A'	908	880	12.47
14	A'	727	705	40.39
15	A'	359	348	3.49
16	A'	233	226	1.97
17	A"	3135	3041	23.06
18	A"	3100	3007	33.07
19	A"	3076	2984	0.17
20	A"	1468	1424	6.83
21	A"	1308	1268	0.00
22	A"	1231	1194	0.14
23	A"	1075	1043	1.05
24	A"	865	839	0.15
25	A"	756	734	3.49
26	A"	231	224	0.03
27	A"	119	115	1.34

Unscaled Zero Point Vibrational Energy (zpe) 20714.3 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 20092.9 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-pVDZ

A	B	C
0.85891	0.07764	0.07421

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.588	0.000
C2	0.918	-0.626	0.000
C3	2.394	-0.212	0.000
Cl4	-1.758	0.111	0.000
H5	0.145	1.212	0.894
H6	0.145	1.212	-0.894
H7	0.695	-1.246	-0.885
H8	0.695	-1.246	0.885
H9	3.048	-1.099	0.000
H10	2.646	0.388	-0.890
H11	2.646	0.388	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5221	2.5242	1.8218	1.0995	1.0995	2.1514	2.1514	3.4833	2.7990	2.7990
C2	1.5221		1.5326	2.7760	2.1849	2.1849	1.1029	1.1029	2.1815	2.1924	2.1924
C3	2.5242	1.5326		4.1648	2.8080	2.8080	2.1761	2.1761	1.1013	1.1031	1.1031
Cl4	1.8218	2.7760	4.1648		2.3732	2.3732	2.9400	2.9400	4.9560	4.5019	4.5019
H5	1.0995	2.1849	2.8080	2.3732		1.7878	3.0829	2.5182	3.8161	3.1809	2.6333
H6	1.0995	2.1849	2.8080	2.3732	1.7878		2.5182	3.0829	3.8161	2.6333	3.1809
H7	2.1514	1.1029	2.1761	2.9400	3.0829	2.5182		1.7692	2.5177	2.5445	3.1024
H8	2.1514	1.1029	2.1761	2.9400	2.5182	3.0829	1.7692		2.5177	3.1024	2.5445
H9	3.4833	2.1815	1.1013	4.9560	3.8161	3.8161	2.5177	2.5177		1.7787	1.7787
H10	2.7990	2.1924	1.1031	4.5019	3.1809	2.6333	2.5445	3.1024	1.7787		1.7809
H11	2.7990	2.1924	1.1031	4.5019	2.6333	3.1809	3.1024	2.5445	1.7787	1.7809

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	111.445	C1	C2	H7	109.046
C1	C2	H8	109.046	C2	C1	Cl4	111.925
C2	C1	H5	111.893	C2	C1	H6	111.893
C2	C3	H9	110.771	C2	C3	H10	111.527
C2	C3	H11	111.527	C3	C2	H7	110.255
C3	C2	H8	110.255	Cl4	C1	H5	105.998
Cl4	C1	H6	105.998	H5	C1	H6	108.783
H7	C2	H8	106.663	H9	C3	H10	107.588
H9	C3	H11	107.588	H10	C3	H11	107.650

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.051
2	C	-0.014
3	C	-0.032
4	Cl	-0.155
5	H	0.063
6	H	0.063
7	H	0.026
8	H	0.026
9	H	0.025
10	H	0.024
11	H	0.024

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

	x	y	z	Total
	2.180	0.296	0.000	2.200
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.363	0.114	0.000
y	0.114	-32.469	0.000
z	0.000	0.000	-32.648

Traceless
	x	y	z
x	-2.805	0.114	0.000
y	0.114	1.537	0.000
z	0.000	0.000	1.268

Polar
3z²-r²	2.535
x²-y²	-2.894
xy	0.114
xz	0.000
yz	0.000

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

	x	y	z
x	8.667	0.069	0.000
y	0.069	5.769	0.000
z	0.000	0.000	5.392

<r²> (average value of r²) Å²

<r²>	154.421
(<r²>)^1/2	12.427

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-578.761821
Energy at 298.15K	-578.769561
Nuclear repulsion energy	161.075781

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3046	13.87
2	A	3120	3026	19.26
3	A	3103	3010	36.75
4	A	3079	2986	23.90
5	A	3062	2970	5.67
6	A	3032	2941	20.38
7	A	3015	2924	24.98
8	A	1480	1435	4.37
9	A	1471	1427	7.41
10	A	1455	1412	1.78
11	A	1449	1406	2.72
12	A	1401	1359	4.97
13	A	1370	1329	1.12
14	A	1317	1278	28.88
15	A	1268	1230	7.98
16	A	1223	1186	0.48
17	A	1104	1071	1.46
18	A	1071	1039	0.88
19	A	1047	1016	2.47
20	A	901	874	7.78
21	A	863	837	4.61
22	A	791	767	16.54
23	A	646	626	24.15
24	A	422	409	1.79
25	A	298	289	0.76
26	A	215	209	1.37
27	A	138	134	0.86

Unscaled Zero Point Vibrational Energy (zpe) 20739.6 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 20117.4 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 B3LYP/cc-pVDZ

A	B	C
0.39350	0.10733	0.09253

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.174	0.888	0.308
C2	-1.156	0.562	-0.356
C3	-1.817	-0.723	0.144
Cl4	1.466	-0.347	-0.068
H5	0.578	1.849	-0.038
H6	0.092	0.907	1.405
H7	-1.821	1.426	-0.165
H8	-1.010	0.518	-1.449
H9	-2.783	-0.889	-0.360
H10	-1.178	-1.598	-0.048
H11	-2.009	-0.677	1.230

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5223	2.5666	1.8271	1.0982	1.0998	2.1192	2.1511	3.5137	2.8525	2.8394
C2	1.5223		1.5289	2.7907	2.1826	2.1863	1.1066	1.1034	2.1795	2.1820	2.1855
C3	2.5666	1.5289		3.3120	3.5189	2.8096	2.1706	2.1748	1.1014	1.1009	1.1035
Cl4	1.8271	2.7907	3.3120		2.3695	2.3729	3.7360	2.9649	4.2934	2.9255	3.7241
H5	1.0982	2.1826	3.5189	2.3695		1.7900	2.4385	2.5065	4.3463	3.8685	3.8309
H6	1.0998	2.1863	2.8096	2.3729	1.7900		2.5281	3.0841	3.8218	3.1626	2.6371
H7	2.1192	1.1066	2.1706	3.7360	2.4385	2.5281		1.7693	2.5143	3.0937	2.5299
H8	2.1511	1.1034	2.1748	2.9649	2.5065	3.0841	1.7693		2.5116	2.5437	3.0986
H9	3.5137	2.1795	1.1014	4.2934	4.3463	3.8218	2.5143	2.5116		1.7818	1.7807
H10	2.8525	2.1820	1.1009	2.9255	3.8685	3.1626	3.0937	2.5437	1.7818		1.7809
H11	2.8394	2.1855	1.1035	3.7241	3.8309	2.6371	2.5299	3.0986	1.7807	1.7809

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	114.528	C1	C2	H7	106.358
C1	C2	H8	108.977	C2	C1	Cl4	112.539
C2	C1	H5	111.776	C2	C1	H6	111.973
C2	C3	H9	110.862	C2	C3	H10	111.093
C2	C3	H11	111.219	C3	C2	H7	109.851
C3	C2	H8	110.371	Cl4	C1	H5	105.469
Cl4	C1	H6	105.632	H5	C1	H6	109.059
H7	C2	H8	106.375	H9	C3	H10	108.004
H9	C3	H11	107.730	H10	C3	H11	107.783

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.040
2	C	-0.026
3	C	-0.020
4	Cl	-0.158
5	H	0.061
6	H	0.063
7	H	0.018
8	H	0.026
9	H	0.020
10	H	0.038
11	H	0.019

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

	x	y	z	Total
	-1.649	1.256	0.289	2.093
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.659	0.244	0.133
y	0.244	-31.841	0.418
z	0.133	0.418	-32.698

Traceless
	x	y	z
x	-2.390	0.244	0.133
y	0.244	1.838	0.418
z	0.133	0.418	0.552

Polar
3z²-r²	1.104
x²-y²	-2.818
xy	0.244
xz	0.133
yz	0.418

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

	x	y	z
x	7.580	-0.553	-0.116
y	-0.553	6.505	0.144
z	-0.116	0.144	5.558

<r²> (average value of r²) Å²

<r²>	132.511
(<r²>)^1/2	11.511

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

using model chemistry: B3LYP/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: B3LYP/cc-pVDZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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