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 B1B95/cc-pVDZ

	hartrees
Energy at 0K	-578.725488
Energy at 298.15K	-578.733111
Nuclear repulsion energy	158.616512

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3036	21.46
2	A'	3101	2980	26.72
3	A'	3082	2962	8.70
4	A'	3065	2946	23.48
5	A'	1484	1426	5.56
6	A'	1468	1411	0.55
7	A'	1466	1409	1.76
8	A'	1396	1342	0.47
9	A'	1361	1308	6.26
10	A'	1260	1211	25.36
11	A'	1127	1084	0.30
12	A'	1070	1028	1.02
13	A'	920	884	14.67
14	A'	756	727	36.55
15	A'	362	348	2.91
16	A'	228	219	1.89
17	A"	3169	3046	24.39
18	A"	3148	3026	22.06
19	A"	3122	3001	0.41
20	A"	1469	1412	7.94
21	A"	1307	1257	0.00
22	A"	1231	1183	0.16
23	A"	1079	1037	1.23
24	A"	862	828	0.19
25	A"	753	724	4.07
26	A"	229	220	0.04
27	A"	118	114	1.32

Unscaled Zero Point Vibrational Energy (zpe) 20895.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20084.5 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 B1B95/cc-pVDZ

A	B	C
0.86836	0.07925	0.07572

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.584	0.000
C2	0.901	-0.631	0.000
C3	2.369	-0.235	0.000
Cl4	-1.737	0.128	0.000
H5	0.156	1.205	0.890
H6	0.156	1.205	-0.890
H7	0.670	-1.246	-0.881
H8	0.670	-1.246	0.881
H9	3.014	-1.123	0.000
H10	2.626	0.361	-0.887
H11	2.626	0.361	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5121	2.5066	1.7963	1.0965	1.0965	2.1387	2.1387	3.4634	2.7805	2.7805
C2	1.5121		1.5207	2.7449	2.1720	2.1720	1.0993	1.0993	2.1695	2.1787	2.1787
C3	2.5066	1.5207		4.1224	2.7866	2.7866	2.1647	2.1647	1.0973	1.0992	1.0992
Cl4	1.7963	2.7449	4.1224		2.3531	2.3531	2.9083	2.9083	4.9128	4.4585	4.4585
H5	1.0965	2.1720	2.7866	2.3531		1.7801	3.0676	2.5045	3.7922	3.1579	2.6103
H6	1.0965	2.1720	2.7866	2.3531	1.7801		2.5045	3.0676	3.7922	2.6103	3.1579
H7	2.1387	1.0993	2.1647	2.9083	3.0676	2.5045		1.7623	2.5069	2.5315	3.0879
H8	2.1387	1.0993	2.1647	2.9083	2.5045	3.0676	1.7623		2.5069	3.0879	2.5315
H9	3.4634	2.1695	1.0973	4.9128	3.7922	3.7922	2.5069	2.5069		1.7721	1.7721
H10	2.7805	2.1787	1.0992	4.4585	3.1579	2.6103	2.5315	3.0879	1.7721		1.7743
H11	2.7805	2.1787	1.0992	4.4585	2.6103	3.1579	3.0879	2.5315	1.7721	1.7743

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	111.477	C1	C2	H7	108.940
C1	C2	H8	108.940	C2	C1	Cl4	111.840
C2	C1	H5	111.748	C2	C1	H6	111.748
C2	C3	H9	110.888	C2	C3	H10	111.506
C2	C3	H11	111.506	C3	C2	H7	110.389
C3	C2	H8	110.389	Cl4	C1	H5	106.332
Cl4	C1	H6	106.332	H5	C1	H6	108.531
H7	C2	H8	106.566	H9	C3	H10	107.562
H9	C3	H11	107.562	H10	C3	H11	107.622

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.088
2	C	-0.061
3	C	-0.063
4	Cl	-0.144
5	H	0.078
6	H	0.078
7	H	0.044
8	H	0.044
9	H	0.039
10	H	0.037
11	H	0.037

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

	x	y	z	Total
	2.160	0.270	0.000	2.177
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.044	0.143	0.000
y	0.143	-32.222	0.000
z	0.000	0.000	-32.384

Traceless
	x	y	z
x	-2.741	0.143	0.000
y	0.143	1.492	0.000
z	0.000	0.000	1.249

Polar
3z²-r²	2.498
x²-y²	-2.822
xy	0.143
xz	0.000
yz	0.000

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

	x	y	z
x	8.495	0.048	0.000
y	0.048	5.722	0.000
z	0.000	0.000	5.336

<r²> (average value of r²) Å²

<r²>	151.702
(<r²>)^1/2	12.317

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-578.725844
Energy at 298.15K	-578.733573
Nuclear repulsion energy	162.656456

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3053	11.60
2	A	3167	3044	15.44
3	A	3151	3029	28.75
4	A	3115	2994	22.37
5	A	3103	2983	6.41
6	A	3068	2949	18.74
7	A	3058	2940	23.73
8	A	1480	1423	4.50
9	A	1468	1411	8.63
10	A	1454	1398	2.49
11	A	1449	1393	3.92
12	A	1396	1342	6.27
13	A	1367	1314	0.31
14	A	1318	1267	26.32
15	A	1271	1222	6.52
16	A	1226	1179	0.61
17	A	1116	1073	2.00
18	A	1078	1037	1.02
19	A	1049	1009	2.02
20	A	912	877	10.54
21	A	870	836	2.55
22	A	787	757	20.51
23	A	674	647	18.14
24	A	418	402	1.39
25	A	295	284	0.65
26	A	198	190	1.31
27	A	138	133	0.97

Unscaled Zero Point Vibrational Energy (zpe) 20901.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20090.7 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 B1B95/cc-pVDZ

A	B	C
0.39669	0.11047	0.09490

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.181	0.884	0.305
C2	-1.144	0.563	-0.352
C3	-1.790	-0.720	0.143
Cl4	1.442	-0.347	-0.068
H5	0.585	1.840	-0.043
H6	0.098	0.909	1.398
H7	-1.809	1.420	-0.155
H8	-1.001	0.523	-1.441
H9	-2.750	-0.895	-0.358
H10	-1.142	-1.584	-0.052
H11	-1.979	-0.678	1.225

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5135	2.5458	1.8010	1.0952	1.0968	2.1118	2.1389	3.4922	2.8225	2.8194
C2	1.5135		1.5187	2.7568	2.1721	2.1738	1.1022	1.0997	2.1688	2.1676	2.1730
C3	2.5458	1.5187		3.2605	3.4969	2.7916	2.1600	2.1629	1.0975	1.0974	1.0994
Cl4	1.8010	2.7568	3.2605		2.3496	2.3525	3.7015	2.9348	4.2384	2.8654	3.6721
H5	1.0952	2.1721	3.4969	2.3496		1.7832	2.4334	2.4908	4.3249	3.8352	3.8106
H6	1.0968	2.1738	2.7916	2.3525	1.7832		2.5117	3.0689	3.8017	3.1396	2.6194
H7	2.1118	1.1022	2.1600	3.7015	2.4334	2.5117		1.7641	2.5066	3.0783	2.5162
H8	2.1389	1.0997	2.1629	2.9348	2.4908	3.0689	1.7641		2.4991	2.5282	3.0838
H9	3.4922	2.1688	1.0975	4.2384	4.3249	3.8017	2.5066	2.4991		1.7762	1.7750
H10	2.8225	2.1676	1.0974	2.8654	3.8352	3.1396	3.0783	2.5282	1.7762		1.7753
H11	2.8194	2.1730	1.0994	3.6721	3.8106	2.6194	2.5162	3.0838	1.7750	1.7753

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	114.197	C1	C2	H7	106.623
C1	C2	H8	108.839	C2	C1	Cl4	112.264
C2	C1	H5	111.738	C2	C1	H6	111.779
C2	C3	H9	110.968	C2	C3	H10	110.881
C2	C3	H11	111.183	C3	C2	H7	109.988
C3	C2	H8	110.367	Cl4	C1	H5	105.851
Cl4	C1	H6	105.980	H5	C1	H6	108.882
H7	C2	H8	106.485	H9	C3	H10	108.049
H9	C3	H11	107.789	H10	C3	H11	107.829

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.077
2	C	-0.073
3	C	-0.053
4	Cl	-0.148
5	H	0.077
6	H	0.078
7	H	0.036
8	H	0.043
9	H	0.035
10	H	0.049
11	H	0.032

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

	x	y	z	Total
	-1.623	1.251	0.287	2.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.347	0.244	0.123
y	0.244	-31.592	0.421
z	0.123	0.421	-32.440

Traceless
	x	y	z
x	-2.331	0.244	0.123
y	0.244	1.802	0.421
z	0.123	0.421	0.529

Polar
3z²-r²	1.058
x²-y²	-2.756
xy	0.244
xz	0.123
yz	0.421

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

	x	y	z
x	7.431	-0.510	-0.110
y	-0.510	6.444	0.140
z	-0.110	0.140	5.505

<r²> (average value of r²) Å²

<r²>	129.738
(<r²>)^1/2	11.390

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

using model chemistry: B1B95/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: B1B95/cc-pVDZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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