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 M06-2X/3-21G*

	hartrees
Energy at 0K	-575.912714
Energy at 298.15K	-575.920456
HF Energy	-575.912714
Nuclear repulsion energy	157.707126

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3003	14.77
2	A'	3112	2948	10.51
3	A'	3087	2924	12.82
4	A'	3071	2908	6.39
5	A'	1571	1488	9.98
6	A'	1556	1473	4.36
7	A'	1536	1455	3.33
8	A'	1471	1394	10.68
9	A'	1400	1326	5.17
10	A'	1322	1252	16.99
11	A'	1145	1084	5.04
12	A'	1041	986	2.54
13	A'	923	875	13.35
14	A'	747	708	37.86
15	A'	372	352	3.80
16	A'	243	230	1.86
17	A"	3170	3002	22.90
18	A"	3143	2977	2.49
19	A"	3126	2961	0.86
20	A"	1574	1491	12.36
21	A"	1363	1291	0.00
22	A"	1285	1218	0.10
23	A"	1126	1066	1.95
24	A"	902	854	0.30
25	A"	775	734	6.24
26	A"	265	251	0.02
27	A"	125	119	1.58

Unscaled Zero Point Vibrational Energy (zpe) 21309.4 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 20184.2 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 M06-2X/3-21G*

A	B	C
0.84947	0.07849	0.07490

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.595	0.000
C2	0.907	-0.640	0.000
C3	2.387	-0.205	0.000
Cl4	-1.748	0.110	0.000
H5	0.161	1.202	0.892
H6	0.161	1.202	-0.892
H7	0.686	-1.245	-0.885
H8	0.686	-1.245	0.885
H9	3.043	-1.080	0.000
H10	2.613	0.394	-0.888
H11	2.613	0.394	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5315	2.5170	1.8141	1.0913	1.0913	2.1531	2.1531	3.4732	2.7673	2.7673
C2	1.5315		1.5425	2.7588	2.1783	2.1783	1.0944	1.0944	2.1812	2.1842	2.1842
C3	2.5170	1.5425		4.1468	2.7804	2.7804	2.1811	2.1811	1.0935	1.0951	1.0951
Cl4	1.8141	2.7588	4.1468		2.3731	2.3731	2.9228	2.9228	4.9368	4.4601	4.4601
H5	1.0913	2.1783	2.7804	2.3731		1.7846	3.0692	2.5024	3.7829	3.1365	2.5822
H6	1.0913	2.1783	2.7804	2.3731	1.7846		2.5024	3.0692	3.7829	2.5822	3.1365
H7	2.1531	1.0944	2.1811	2.9228	3.0692	2.5024		1.7698	2.5234	2.5302	3.0895
H8	2.1531	1.0944	2.1811	2.9228	2.5024	3.0692	1.7698		2.5234	3.0895	2.5302
H9	3.4732	2.1812	1.0935	4.9368	3.7829	3.7829	2.5234	2.5234		1.7735	1.7735
H10	2.7673	2.1842	1.0951	4.4601	3.1365	2.5822	2.5302	3.0895	1.7735		1.7761
H11	2.7673	2.1842	1.0951	4.4601	2.5822	3.1365	3.0895	2.5302	1.7735	1.7761

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	109.924	C1	C2	H7	109.021
C1	C2	H8	109.021	C2	C1	Cl4	110.815
C2	C1	H5	111.191	C2	C1	H6	111.191
C2	C3	H9	110.522	C2	C3	H10	110.665
C2	C3	H11	110.665	C3	C2	H7	110.457
C3	C2	H8	110.457	Cl4	C1	H5	106.884
Cl4	C1	H6	106.884	H5	C1	H6	109.695
H7	C2	H8	107.914	H9	C3	H10	108.263
H9	C3	H11	108.263	H10	C3	H11	108.378

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.479
2	C	-0.420
3	C	-0.576
4	Cl	-0.077
5	H	0.246
6	H	0.246
7	H	0.224
8	H	0.224
9	H	0.212
10	H	0.200
11	H	0.200

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

	x	y	z	Total
	2.368	0.343	0.000	2.393
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.738	0.169	0.000
y	0.169	-32.590	0.000
z	0.000	0.000	-32.865

Traceless
	x	y	z
x	-3.011	0.169	0.000
y	0.169	1.712	0.000
z	0.000	0.000	1.299

Polar
3z²-r²	2.599
x²-y²	-3.148
xy	0.169
xz	0.000
yz	0.000

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

	x	y	z
x	7.785	0.121	0.000
y	0.121	5.051	0.000
z	0.000	0.000	4.845

<r²> (average value of r²) Å²

<r²>	153.279
(<r²>)^1/2	12.381

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-575.913447
Energy at 298.15K	-575.921231
HF Energy	-575.913447
Nuclear repulsion energy	162.272659

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3023	4.43
2	A	3137	2971	11.26
3	A	3127	2962	26.20
4	A	3120	2956	2.00
5	A	3096	2932	0.98
6	A	3055	2894	13.41
7	A	3052	2891	7.75
8	A	1570	1487	7.76
9	A	1563	1481	12.86
10	A	1540	1459	10.72
11	A	1536	1455	2.98
12	A	1471	1393	12.25
13	A	1409	1335	0.85
14	A	1376	1304	21.24
15	A	1318	1249	1.99
16	A	1276	1209	0.47
17	A	1138	1078	0.40
18	A	1114	1055	1.98
19	A	1063	1007	2.14
20	A	929	880	6.77
21	A	876	830	8.01
22	A	822	778	20.26
23	A	644	610	24.51
24	A	440	417	1.46
25	A	302	286	0.92
26	A	213	201	1.18
27	A	131	124	0.72

Unscaled Zero Point Vibrational Energy (zpe) 21253.9 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 20131.7 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 M06-2X/3-21G*

A	B	C
0.38511	0.11151	0.09539

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.174	0.902	0.320
C2	-1.152	0.571	-0.371
C3	-1.767	-0.739	0.152
Cl4	1.436	-0.347	-0.071
H5	0.577	1.858	-0.015
H6	0.064	0.904	1.405
H7	-1.838	1.407	-0.185
H8	-0.986	0.509	-1.452
H9	-2.716	-0.947	-0.350
H10	-1.085	-1.574	-0.029
H11	-1.952	-0.669	1.229

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5317	2.5470	1.8172	1.0903	1.0912	2.1352	2.1533	3.4957	2.7996	2.7960
C2	1.5317		1.5385	2.7622	2.1846	2.1788	1.0974	1.0947	2.1796	2.1734	2.1771
C3	2.5470	1.5385		3.2341	3.5020	2.7612	2.1731	2.1768	1.0935	1.0935	1.0952
Cl4	1.8172	2.7622	3.2341		2.3668	2.3715	3.7157	2.9159	4.2040	2.8040	3.6432
H5	1.0903	2.1846	3.5020	2.3668		1.7861	2.4625	2.5147	4.3386	3.8134	3.7858
H6	1.0912	2.1788	2.7612	2.3715	1.7861		2.5296	3.0692	3.7734	3.0858	2.5641
H7	2.1352	1.0974	2.1731	3.7157	2.4625	2.5296		1.7714	2.5180	3.0788	2.5143
H8	2.1533	1.0947	2.1768	2.9159	2.5147	3.0692	1.7714		2.5155	2.5246	3.0836
H9	3.4957	2.1796	1.0935	4.2040	4.3386	3.7734	2.5180	2.5155		1.7764	1.7757
H10	2.7996	2.1734	1.0935	2.8040	3.8134	3.0858	3.0788	2.5246	1.7764		1.7762
H11	2.7960	2.1771	1.0952	3.6432	3.7858	2.5641	2.5143	3.0836	1.7757	1.7762

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	112.113	C1	C2	H7	107.457
C1	C2	H8	109.006	C2	C1	Cl4	110.847
C2	C1	H5	111.751	C2	C1	H6	111.227
C2	C3	H9	110.670	C2	C3	H10	110.181
C2	C3	H11	110.368	C3	C2	H7	109.932
C3	C2	H8	110.379	Cl4	C1	H5	106.279
Cl4	C1	H6	106.575	H5	C1	H6	109.920
H7	C2	H8	107.816	H9	C3	H10	108.633
H9	C3	H11	108.440	H10	C3	H11	108.488

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.478
2	C	-0.426
3	C	-0.571
4	Cl	-0.083
5	H	0.250
6	H	0.246
7	H	0.216
8	H	0.224
9	H	0.203
10	H	0.223
11	H	0.194

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

	x	y	z	Total
	-1.760	1.345	0.339	2.241
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.021	0.402	0.143
y	0.402	-31.872	0.454
z	0.143	0.454	-32.866

Traceless
	x	y	z
x	-2.652	0.402	0.143
y	0.402	2.071	0.454
z	0.143	0.454	0.581

Polar
3z²-r²	1.162
x²-y²	-3.149
xy	0.402
xz	0.143
yz	0.454

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

	x	y	z
x	6.739	-0.623	-0.173
y	-0.623	5.783	0.152
z	-0.173	0.152	4.951

<r²> (average value of r²) Å²

<r²>	129.639
(<r²>)^1/2	11.386

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

using model chemistry: M06-2X/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: M06-2X/3-21G*

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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