CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	anti	¹A^'
1	2	no	gauche	¹A

Conformer 1 (anti)

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Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-574.437369
Energy at 298.15K	-574.445219
Nuclear repulsion energy	157.891416

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	2957	24.61
2	A'	3264	2946	25.82
3	A'	3232	2917	5.87
4	A'	3198	2886	22.42
5	A'	1674	1511	9.10
6	A'	1660	1499	3.24
7	A'	1648	1488	4.08
8	A'	1577	1424	8.88
9	A'	1505	1359	7.28
10	A'	1431	1292	24.05
11	A'	1214	1096	5.86
12	A'	1062	958	2.55
13	A'	951	858	8.65
14	A'	753	680	59.43
15	A'	384	346	6.32
16	A'	260	234	2.08
17	A"	3338	3013	11.66
18	A"	3278	2959	25.92
19	A"	3247	2931	9.98
20	A"	1673	1510	10.33
21	A"	1465	1322	0.01
22	A"	1381	1247	0.09
23	A"	1216	1097	1.27
24	A"	966	872	0.16
25	A"	823	742	5.38
26	A"	250	226	0.03
27	A"	126	114	1.94

Unscaled Zero Point Vibrational Energy (zpe) 22424.9 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 20240.7 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 HF/3-21G*

A	B	C
0.86172	0.07819	0.07465

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.594	0.000
C2	0.911	-0.635	0.000
C3	2.392	-0.204	0.000
Cl4	-1.752	0.109	0.000
H5	0.148	1.195	0.882
H6	0.148	1.195	-0.882
H7	0.697	-1.236	-0.875
H8	0.697	-1.236	0.875
H9	3.038	-1.074	0.000
H10	2.622	0.387	-0.880
H11	2.622	0.387	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5294	2.5214	1.8180	1.0775	1.0775	2.1443	2.1443	3.4658	2.7732	2.7732
C2	1.5294		1.5424	2.7649	2.1697	2.1697	1.0826	1.0826	2.1723	2.1785	2.1785
C3	2.5214	1.5424		4.1558	2.7873	2.7873	2.1680	2.1680	1.0836	1.0845	1.0845
Cl4	1.8180	2.7649	4.1558		2.3599	2.3599	2.9280	2.9280	4.9343	4.4703	4.4703
H5	1.0775	2.1697	2.7873	2.3599		1.7633	3.0489	2.4920	3.7786	3.1422	2.6023
H6	1.0775	2.1697	2.7873	2.3599	1.7633		2.4920	3.0489	3.7786	2.6023	3.1422
H7	2.1443	1.0826	2.1680	2.9280	3.0489	2.4920		1.7501	2.5043	2.5172	3.0684
H8	2.1443	1.0826	2.1680	2.9280	2.4920	3.0489	1.7501		2.5043	3.0684	2.5172
H9	3.4658	2.1723	1.0836	4.9343	3.7786	3.7786	2.5043	2.5043		1.7554	1.7554
H10	2.7732	2.1785	1.0845	4.4703	3.1422	2.6023	2.5172	3.0684	1.7554		1.7591
H11	2.7732	2.1785	1.0845	4.4703	2.6023	3.1422	3.0684	2.5172	1.7554	1.7591

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	110.339	C1	C2	H7	109.168
C1	C2	H8	109.168	C2	C1	Cl4	111.083
C2	C1	H5	111.498	C2	C1	H6	111.498
C2	C3	H9	110.411	C2	C3	H10	110.849
C2	C3	H11	110.849	C3	C2	H7	110.132
C3	C2	H8	110.132	Cl4	C1	H5	106.349
Cl4	C1	H6	106.349	H5	C1	H6	109.814
H7	C2	H8	107.854	H9	C3	H10	108.123
H9	C3	H11	108.123	H10	C3	H11	108.387

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.469
2	C	-0.446
3	C	-0.592
4	Cl	-0.108
5	H	0.258
6	H	0.258
7	H	0.236
8	H	0.236
9	H	0.218
10	H	0.206
11	H	0.206

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

	x	y	z	Total
	2.580	0.383	0.000	2.608
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.719	0.164	0.000
y	0.164	-32.937	0.000
z	0.000	0.000	-33.248

Traceless
	x	y	z
x	-3.627	0.164	0.000
y	0.164	2.046	0.000
z	0.000	0.000	1.580

Polar
3z²-r²	3.161
x²-y²	-3.782
xy	0.164
xz	0.000
yz	0.000

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

	x	y	z
x	7.712	0.174	0.000
y	0.174	4.973	0.000
z	0.000	0.000	4.798

<r²> (average value of r²) Å²

<r²>	153.895
(<r²>)^1/2	12.405

Conformer 2 (gauche)

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Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-574.437032
Energy at 298.15K	-574.445003
Nuclear repulsion energy	162.041208

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3336	3011	8.10
2	A	3284	2964	33.81
3	A	3277	2958	15.40
4	A	3264	2946	25.89
5	A	3247	2931	5.64
6	A	3206	2893	12.41
7	A	3200	2889	26.05
8	A	1677	1514	9.60
9	A	1672	1509	6.66
10	A	1649	1488	9.63
11	A	1645	1485	3.18
12	A	1579	1425	8.42
13	A	1516	1368	3.05
14	A	1478	1334	27.64
15	A	1417	1279	4.62
16	A	1366	1233	0.65
17	A	1219	1101	0.41
18	A	1196	1080	1.95
19	A	1095	988	2.07
20	A	985	889	4.10
21	A	897	809	15.41
22	A	876	791	16.08
23	A	666	601	39.08
24	A	460	415	2.42
25	A	319	288	1.06
26	A	234	212	1.04
27	A	143	129	1.21

Unscaled Zero Point Vibrational Energy (zpe) 22450.4 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 20263.7 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 HF/3-21G*

A	B	C
0.39376	0.10886	0.09392

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

Geometric Data calculated at HF/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.174	0.888	0.323
C2	-1.149	0.565	-0.375
C3	-1.803	-0.724	0.151
Cl4	1.454	-0.345	-0.070
H5	0.571	1.836	0.001
H6	0.068	0.882	1.395
H7	-1.815	1.406	-0.204
H8	-0.980	0.492	-1.442
H9	-2.743	-0.905	-0.357
H10	-1.156	-1.576	-0.014
H11	-2.002	-0.645	1.215

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5303	2.5561	1.8202	1.0772	1.0778	2.1221	2.1451	3.4902	2.8192	2.8062
C2	1.5303		1.5381	2.7750	2.1712	2.1714	1.0863	1.0829	2.1681	2.1710	2.1717
C3	2.5561	1.5381		3.2865	3.4941	2.7613	2.1598	2.1666	1.0837	1.0822	1.0848
Cl4	1.8202	2.7750	3.2865		2.3538	2.3612	3.7115	2.9166	4.2441	2.8862	3.6993
H5	1.0772	2.1712	3.4941	2.3538		1.7632	2.4331	2.5080	4.3149	3.8233	3.7740
H6	1.0778	2.1714	2.7613	2.3612	1.7632		2.5256	3.0494	3.7630	3.0856	2.5775
H7	2.1221	1.0863	2.1598	3.7115	2.4331	2.5256		1.7511	2.4950	3.0599	2.5006
H8	2.1451	1.0829	2.1666	2.9166	2.5080	3.0494	1.7511		2.4975	2.5188	3.0648
H9	3.4902	2.1681	1.0837	4.2441	4.3149	3.7630	2.4950	2.4975		1.7568	1.7568
H10	2.8192	2.1710	1.0822	2.8862	3.8233	3.0856	3.0599	2.5188	1.7568		1.7586
H11	2.8062	2.1717	1.0848	3.6993	3.7740	2.5775	2.5006	3.0648	1.7568	1.7586

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	112.824	C1	C2	H7	107.173
C1	C2	H8	109.148	C2	C1	Cl4	111.546
C2	C1	H5	111.568	C2	C1	H6	111.555
C2	C3	H9	110.367	C2	C3	H10	110.691
C2	C3	H11	110.589	C3	C2	H7	109.560
C3	C2	H8	110.300	Cl4	C1	H5	105.787
Cl4	C1	H6	106.289	H5	C1	H6	109.811
H7	C2	H8	107.661	H9	C3	H10	108.408
H9	C3	H11	108.218	H10	C3	H11	108.490

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.468
2	C	-0.451
3	C	-0.588
4	Cl	-0.113
5	H	0.261
6	H	0.257
7	H	0.225
8	H	0.237
9	H	0.209
10	H	0.233
11	H	0.199

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

	x	y	z	Total
	-1.948	1.471	0.374	2.469
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.833	0.493	0.187
y	0.493	-32.257	0.486
z	0.187	0.486	-33.231

Traceless
	x	y	z
x	-3.089	0.493	0.187
y	0.493	2.275	0.486
z	0.187	0.486	0.814

Polar
3z²-r²	1.629
x²-y²	-3.576
xy	0.493
xz	0.187
yz	0.486

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

	x	y	z
x	6.647	-0.710	-0.204
y	-0.710	5.709	0.171
z	-0.204	0.171	4.880

<r²> (average value of r²) Å²

<r²>	131.365
(<r²>)^1/2	11.461

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

using model chemistry: HF/3-21G*

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: HF/3-21G*

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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