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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-578.750534
Energy at 298.15K	-578.758046
HF Energy	-578.750534
Nuclear repulsion energy	157.813820

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	3008	33.15
2	A'	3014	2975	29.39
3	A'	2987	2949	10.76
4	A'	2972	2933	26.53
5	A'	1480	1461	6.59
6	A'	1465	1446	0.69
7	A'	1456	1437	1.28
8	A'	1382	1364	2.13
9	A'	1334	1317	4.25
10	A'	1254	1238	24.09
11	A'	1092	1078	0.55
12	A'	1007	994	1.61
13	A'	884	872	12.94
14	A'	701	692	42.10
15	A'	353	348	3.68
16	A'	229	226	1.84
17	A"	3074	3034	24.85
18	A"	3041	3001	34.46
19	A"	3017	2978	0.04
20	A"	1470	1451	7.44
21	A"	1293	1276	0.01
22	A"	1219	1203	0.30
23	A"	1069	1055	0.79
24	A"	854	843	0.09
25	A"	737	727	2.83
26	A"	210	207	0.01
27	A"	109	108	1.44

Unscaled Zero Point Vibrational Energy (zpe) 20374.0 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 20109.1 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 B97D3/6-311+G(3df,2p)

A	B	C
0.86377	0.07822	0.07474

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.584	0.000
C2	0.912	-0.634	0.000
C3	2.386	-0.212	0.000
Cl4	-1.751	0.117	0.000
H5	0.149	1.200	0.889
H6	0.149	1.200	-0.889
H7	0.692	-1.247	-0.880
H8	0.692	-1.247	0.880
H9	3.040	-1.089	0.000
H10	2.629	0.386	-0.885
H11	2.629	0.386	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5212	2.5157	1.8124	1.0923	1.0923	2.1464	2.1464	3.4703	2.7816	2.7816
C2	1.5212		1.5337	2.7668	2.1763	2.1763	1.0954	1.0954	2.1767	2.1849	2.1849
C3	2.5157	1.5337		4.1507	2.7915	2.7915	2.1721	2.1721	1.0941	1.0956	1.0956
Cl4	1.8124	2.7668	4.1507		2.3611	2.3611	2.9334	2.9334	4.9411	4.4773	4.4773
H5	1.0923	2.1763	2.7915	2.3611		1.7788	3.0688	2.5071	3.7939	3.1569	2.6109
H6	1.0923	2.1763	2.7915	2.3611	1.7788		2.5071	3.0688	3.7939	2.6109	3.1569
H7	2.1464	1.0954	2.1721	2.9334	3.0688	2.5071		1.7605	2.5130	2.5341	3.0885
H8	2.1464	1.0954	2.1721	2.9334	2.5071	3.0688	1.7605		2.5130	3.0885	2.5341
H9	3.4703	2.1767	1.0941	4.9411	3.7939	3.7939	2.5130	2.5130		1.7688	1.7688
H10	2.7816	2.1849	1.0956	4.4773	3.1569	2.6109	2.5341	3.0885	1.7688		1.7706
H11	2.7816	2.1849	1.0956	4.4773	2.6109	3.1569	3.0885	2.5341	1.7688	1.7706

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	110.872	C1	C2	H7	109.152
C1	C2	H8	109.152	C2	C1	Cl4	111.898
C2	C1	H5	111.714	C2	C1	H6	111.714
C2	C3	H9	110.747	C2	C3	H10	111.306
C2	C3	H11	111.306	C3	C2	H7	110.309
C3	C2	H8	110.309	Cl4	C1	H5	106.083
Cl4	C1	H6	106.083	H5	C1	H6	109.032
H7	C2	H8	106.952	H9	C3	H10	107.756
H9	C3	H11	107.756	H10	C3	H11	107.807

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.512
2	C	0.248
3	C	-0.496
4	Cl	-0.242
5	H	0.169
6	H	0.169
7	H	0.136
8	H	0.136
9	H	0.121
10	H	0.136
11	H	0.136

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

	x	y	z	Total
	2.252	0.249	0.000	2.266
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.805	0.086	0.000
y	0.086	-32.806	0.000
z	0.000	0.000	-32.959

Traceless
	x	y	z
x	-2.923	0.086	0.000
y	0.086	1.576	0.000
z	0.000	0.000	1.347

Polar
3z²-r²	2.693
x²-y²	-2.999
xy	0.086
xz	0.000
yz	0.000

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

	x	y	z
x	10.394	-0.083	0.000
y	-0.083	7.381	0.000
z	0.000	0.000	6.949

<r²> (average value of r²) Å²

<r²>	153.648
(<r²>)^1/2	12.395

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-578.750827
Energy at 298.15K	-578.758495
HF Energy	-578.750827
Nuclear repulsion energy	161.771586

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3034	14.94
2	A	3058	3018	24.64
3	A	3042	3003	42.28
4	A	3017	2978	25.81
5	A	3001	2962	6.68
6	A	2976	2937	24.42
7	A	2955	2916	26.77
8	A	1479	1460	5.65
9	A	1473	1454	7.16
10	A	1453	1434	2.95
11	A	1447	1429	3.49
12	A	1386	1368	4.90
13	A	1346	1329	1.37
14	A	1301	1285	26.29
15	A	1252	1236	4.90
16	A	1210	1195	0.30
17	A	1082	1068	0.36
18	A	1058	1044	0.66
19	A	1022	1009	3.52
20	A	883	872	6.12
21	A	843	833	6.20
22	A	776	766	15.67
23	A	623	615	24.25
24	A	418	412	1.91
25	A	291	287	0.84
26	A	210	207	1.05
27	A	131	129	0.71

Unscaled Zero Point Vibrational Energy (zpe) 20403.4 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 20138.1 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 B97D3/6-311+G(3df,2p)

A	B	C
0.39512	0.10846	0.09344

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.177	0.885	0.310
C2	-1.151	0.564	-0.358
C3	-1.808	-0.722	0.144
Cl4	1.458	-0.347	-0.068
H5	0.580	1.841	-0.027
H6	0.089	0.895	1.400
H7	-1.811	1.422	-0.163
H8	-1.006	0.521	-1.444
H9	-2.776	-0.881	-0.342
H10	-1.177	-1.591	-0.063
H11	-1.978	-0.680	1.226

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5209	2.5594	1.8169	1.0913	1.0928	2.1129	2.1465	3.5018	2.8463	2.8156
C2	1.5209		1.5290	2.7783	2.1765	2.1769	1.0998	1.0962	2.1746	2.1749	2.1771
C3	2.5594	1.5290		3.2944	3.5075	2.7916	2.1657	2.1706	1.0943	1.0935	1.0961
Cl4	1.8169	2.7783	3.2944		2.3579	2.3599	3.7178	2.9518	4.2759	2.9139	3.6861
H5	1.0913	2.1765	3.5075	2.3579		1.7810	2.4312	2.5025	4.3326	3.8558	3.8034
H6	1.0928	2.1769	2.7916	2.3599	1.7810		2.5165	3.0700	3.7945	3.1502	2.6043
H7	2.1129	1.0998	2.1657	3.7178	2.4312	2.5165		1.7605	2.5034	3.0801	2.5249
H8	2.1465	1.0962	2.1706	2.9518	2.5025	3.0700	1.7605		2.5131	2.5291	3.0849
H9	3.5018	2.1746	1.0943	4.2759	4.3326	3.7945	2.5034	2.5131		1.7708	1.7711
H10	2.8463	2.1749	1.0935	2.9139	3.8558	3.1502	3.0801	2.5291	1.7708		1.7699
H11	2.8156	2.1771	1.0961	3.6861	3.8034	2.6043	2.5249	3.0849	1.7711	1.7699

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	114.103	C1	C2	H7	106.345
C1	C2	H8	109.130	C2	C1	Cl4	112.382
C2	C1	H5	111.800	C2	C1	H6	111.742
C2	C3	H9	110.894	C2	C3	H10	110.966
C2	C3	H11	110.990	C3	C2	H7	109.867
C3	C2	H8	110.469	Cl4	C1	H5	105.614
Cl4	C1	H6	105.685	H5	C1	H6	109.255
H7	C2	H8	106.585	H9	C3	H10	108.078
H9	C3	H11	107.915	H10	C3	H11	107.865

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.344
2	C	0.110
3	C	-0.428
4	Cl	-0.291
5	H	0.143
6	H	0.170
7	H	0.118
8	H	0.128
9	H	0.115
10	H	0.151
11	H	0.129

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

	x	y	z	Total
	-1.724	1.259	0.278	2.153
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.069	0.209	0.153
y	0.209	-32.154	0.432
z	0.153	0.432	-33.027

Traceless
	x	y	z
x	-2.478	0.209	0.153
y	0.209	1.893	0.432
z	0.153	0.432	0.585

Polar
3z²-r²	1.169
x²-y²	-2.914
xy	0.209
xz	0.153
yz	0.432

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

	x	y	z
x	9.312	-0.331	-0.049
y	-0.331	7.951	0.047
z	-0.049	0.047	7.147

<r²> (average value of r²) Å²

<r²>	131.669
(<r²>)^1/2	11.475

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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