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/TZVP

	hartrees
Energy at 0K	-578.744703
Energy at 298.15K	-578.752226
HF Energy	-578.744703
Nuclear repulsion energy	157.227447

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3057	3013	35.16
2	A'	3030	2986	30.29
3	A'	3000	2956	12.42
4	A'	2980	2937	25.97
5	A'	1484	1462	6.58
6	A'	1469	1447	0.78
7	A'	1461	1440	1.25
8	A'	1387	1367	2.71
9	A'	1344	1324	6.24
10	A'	1261	1243	28.65
11	A'	1097	1081	0.74
12	A'	1007	992	1.89
13	A'	887	874	13.66
14	A'	694	684	45.38
15	A'	351	346	4.46
16	A'	229	226	2.33
17	A"	3092	3048	27.53
18	A"	3052	3008	37.74
19	A"	3029	2986	0.50
20	A"	1473	1452	8.25
21	A"	1299	1281	0.00
22	A"	1222	1204	0.36
23	A"	1070	1054	1.20
24	A"	859	847	0.13
25	A"	745	734	3.02
26	A"	214	211	0.01
27	A"	109	108	1.41

Unscaled Zero Point Vibrational Energy (zpe) 20450.0 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 20155.5 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 B97D3/TZVP

A	B	C
0.86113	0.07754	0.07411

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.587	0.000
C2	0.926	-0.618	0.000
C3	2.397	-0.179	0.000
Cl4	-1.763	0.090	0.000
H5	0.137	1.205	0.891
H6	0.137	1.205	-0.891
H7	0.715	-1.235	-0.881
H8	0.715	-1.235	0.881
H9	3.060	-1.050	0.000
H10	2.633	0.422	-0.886
H11	2.633	0.422	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5202	2.5162	1.8317	1.0926	1.0926	2.1464	2.1464	3.4708	2.7835	2.7835
C2	1.5202		1.5345	2.7806	2.1773	2.1773	1.0961	1.0961	2.1772	2.1866	2.1866
C3	2.5162	1.5345		4.1681	2.7958	2.7958	2.1724	2.1724	1.0952	1.0967	1.0967
Cl4	1.8317	2.7806	4.1681		2.3759	2.3759	2.9442	2.9442	4.9558	4.4969	4.4969
H5	1.0926	2.1773	2.7958	2.3759		1.7819	3.0702	2.5070	3.7983	3.1633	2.6167
H6	1.0926	2.1773	2.7958	2.3759	1.7819		2.5070	3.0702	3.7983	2.6167	3.1633
H7	2.1464	1.0961	2.1724	2.9442	3.0702	2.5070		1.7627	2.5122	2.5347	3.0902
H8	2.1464	1.0961	2.1724	2.9442	2.5070	3.0702	1.7627		2.5122	3.0902	2.5347
H9	3.4708	2.1772	1.0952	4.9558	3.7983	3.7983	2.5122	2.5122		1.7707	1.7707
H10	2.7835	2.1866	1.0967	4.4969	3.1633	2.6167	2.5347	3.0902	1.7707		1.7728
H11	2.7835	2.1866	1.0967	4.4969	2.6167	3.1633	3.0902	2.5347	1.7707	1.7728

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	110.912	C1	C2	H7	109.171
C1	C2	H8	109.171	C2	C1	Cl4	111.771
C2	C1	H5	111.837	C2	C1	H6	111.837
C2	C3	H9	110.656	C2	C3	H10	111.325
C2	C3	H11	111.325	C3	C2	H7	110.230
C3	C2	H8	110.230	Cl4	C1	H5	105.895
Cl4	C1	H6	105.895	H5	C1	H6	109.266
H7	C2	H8	107.039	H9	C3	H10	107.765
H9	C3	H11	107.765	H10	C3	H11	107.847

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.180
2	C	-0.171
3	C	-0.348
4	Cl	-0.154
5	H	0.139
6	H	0.139
7	H	0.116
8	H	0.116
9	H	0.128
10	H	0.108
11	H	0.108

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

	x	y	z	Total
	2.304	0.317	0.000	2.326
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.787	0.070	0.000
y	0.070	-32.667	0.000
z	0.000	0.000	-32.769

Traceless
	x	y	z
x	-3.069	0.070	0.000
y	0.070	1.611	0.000
z	0.000	0.000	1.458

Polar
3z²-r²	2.917
x²-y²	-3.120
xy	0.070
xz	0.000
yz	0.000

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

	x	y	z
x	9.469	0.059	0.000
y	0.059	6.364	0.000
z	0.000	0.000	6.031

<r²> (average value of r²) Å²

<r²>	154.617
(<r²>)^1/2	12.435

Conformer 2 (gauche)

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Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-578.745007
Energy at 298.15K	-578.752692
HF Energy	-578.745007
Nuclear repulsion energy	161.148738

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	3048	17.70
2	A	3069	3024	24.58
3	A	3052	3008	47.46
4	A	3032	2989	25.01
5	A	3013	2970	7.23
6	A	2984	2941	25.12
7	A	2964	2921	26.84
8	A	1483	1462	6.34
9	A	1477	1455	7.77
10	A	1456	1435	2.69
11	A	1449	1428	3.95
12	A	1392	1372	6.11
13	A	1356	1336	0.91
14	A	1310	1291	31.84
15	A	1259	1241	5.77
16	A	1214	1196	0.43
17	A	1087	1071	0.58
18	A	1061	1045	0.83
19	A	1026	1011	3.63
20	A	887	874	5.93
21	A	846	833	6.76
22	A	780	769	16.37
23	A	614	605	27.75
24	A	419	413	2.51
25	A	293	289	0.86
26	A	214	211	1.35
27	A	133	131	0.88

Unscaled Zero Point Vibrational Energy (zpe) 20479.6 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 20184.7 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 B97D3/TZVP

A	B	C
0.39254	0.10750	0.09258

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.165	0.894	0.309
C2	-1.159	0.561	-0.358
C3	-1.811	-0.728	0.145
Cl4	1.468	-0.346	-0.067
H5	0.567	1.849	-0.036
H6	0.080	0.907	1.399
H7	-1.824	1.416	-0.165
H8	-1.013	0.517	-1.445
H9	-2.777	-0.893	-0.346
H10	-1.173	-1.594	-0.059
H11	-1.986	-0.684	1.227

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5198	2.5622	1.8368	1.0918	1.0931	2.1111	2.1466	3.5040	2.8486	2.8214
C2	1.5198		1.5294	2.7935	2.1772	2.1778	1.1010	1.0970	2.1750	2.1749	2.1787
C3	2.5622	1.5294		3.3080	3.5109	2.7971	2.1658	2.1710	1.0955	1.0945	1.0972
Cl4	1.8368	2.7935	3.3080		2.3721	2.3753	3.7350	2.9661	4.2885	2.9210	3.7037
H5	1.0918	2.1772	3.5109	2.3721		1.7843	2.4336	2.5007	4.3349	3.8571	3.8114
H6	1.0931	2.1778	2.7971	2.3753	1.7843		2.5164	3.0716	3.8009	3.1540	2.6133
H7	2.1111	1.1010	2.1658	3.7350	2.4336	2.5164		1.7619	2.5039	3.0807	2.5241
H8	2.1466	1.0970	2.1710	2.9661	2.5007	3.0716	1.7619		2.5109	2.5302	3.0866
H9	3.5040	2.1750	1.0955	4.2885	4.3349	3.8009	2.5039	2.5109		1.7732	1.7732
H10	2.8486	2.1749	1.0945	2.9210	3.8571	3.1540	3.0807	2.5302	1.7732		1.7723
H11	2.8214	2.1787	1.0972	3.7037	3.8114	2.6133	2.5241	3.0866	1.7732	1.7723

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	114.336	C1	C2	H7	106.219
C1	C2	H8	109.160	C2	C1	Cl4	112.316
C2	C1	H5	111.908	C2	C1	H6	111.880
C2	C3	H9	110.831	C2	C3	H10	110.882
C2	C3	H11	111.016	C3	C2	H7	109.777
C3	C2	H8	110.422	Cl4	C1	H5	105.341
Cl4	C1	H6	105.501	H5	C1	H6	109.500
H7	C2	H8	106.568	H9	C3	H10	108.131
H9	C3	H11	107.931	H10	C3	H11	107.923

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.191
2	C	-0.177
3	C	-0.331
4	Cl	-0.162
5	H	0.156
6	H	0.139
7	H	0.105
8	H	0.119
9	H	0.119
10	H	0.123
11	H	0.100

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

	x	y	z	Total
	-1.757	1.325	0.299	2.221
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.050	0.227	0.147
y	0.227	-31.974	0.453
z	0.147	0.453	-32.859

Traceless
	x	y	z
x	-2.633	0.227	0.147
y	0.227	1.980	0.453
z	0.147	0.453	0.653

Polar
3z²-r²	1.307
x²-y²	-3.075
xy	0.227
xz	0.147
yz	0.453

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

	x	y	z
x	8.327	-0.543	-0.111
y	-0.543	7.133	0.125
z	-0.111	0.125	6.181

<r²> (average value of r²) Å²

<r²>	132.485
(<r²>)^1/2	11.510

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

using model chemistry: B97D3/TZVP

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2ClCH2CH3 (Propane, 1-chloro-)

using model chemistry: B97D3/TZVP

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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