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)

Jump to S1C2

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-578.725517
Energy at 298.15K	-578.733129
Nuclear repulsion energy	158.599370

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	2993	25.79
2	A'	3079	2961	25.32
3	A'	3051	2933	9.57
4	A'	3035	2918	21.08
5	A'	1502	1445	7.92
6	A'	1487	1430	0.72
7	A'	1481	1424	1.75
8	A'	1405	1351	2.98
9	A'	1366	1313	5.84
10	A'	1277	1228	20.24
11	A'	1120	1077	0.59
12	A'	1046	1006	1.60
13	A'	910	875	14.07
14	A'	745	716	36.26
15	A'	360	347	2.79
16	A'	230	221	1.88
17	A"	3138	3017	19.58
18	A"	3106	2987	28.46
19	A"	3082	2963	0.00
20	A"	1491	1434	8.17
21	A"	1317	1266	0.00
22	A"	1242	1194	0.22
23	A"	1090	1049	1.00
24	A"	868	835	0.14
25	A"	749	720	3.88
26	A"	219	211	0.02
27	A"	117	113	1.45

Unscaled Zero Point Vibrational Energy (zpe) 20810.9 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 20011.8 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 B3PW91/cc-pVTZ

A	B	C
0.87241	0.07901	0.07549

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.583	0.000
C2	0.903	-0.632	0.000
C3	2.374	-0.230	0.000
Cl4	-1.741	0.126	0.000
H5	0.153	1.198	0.885
H6	0.153	1.198	-0.885
H7	0.678	-1.243	-0.877
H8	0.678	-1.243	0.877
H9	3.016	-1.112	0.000
H10	2.626	0.363	-0.882
H11	2.626	0.363	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5138	2.5095	1.7998	1.0889	1.0889	2.1368	2.1368	3.4597	2.7790	2.7790
C2	1.5138		1.5251	2.7501	2.1670	2.1670	1.0923	1.0923	2.1669	2.1764	2.1764
C3	2.5095	1.5251		4.1302	2.7852	2.7852	2.1613	2.1613	1.0909	1.0923	1.0923
Cl4	1.7998	2.7501	4.1302		2.3495	2.3495	2.9149	2.9149	4.9151	4.4612	4.4612
H5	1.0889	2.1670	2.7852	2.3495		1.7710	3.0568	2.4979	3.7840	3.1527	2.6104
H6	1.0889	2.1670	2.7852	2.3495	1.7710		2.4979	3.0568	3.7840	2.6104	3.1527
H7	2.1368	1.0923	2.1613	2.9149	3.0568	2.4979		1.7531	2.4998	2.5245	3.0768
H8	2.1368	1.0923	2.1613	2.9149	2.4979	3.0568	1.7531		2.4998	3.0768	2.5245
H9	3.4597	2.1669	1.0909	4.9151	3.7840	3.7840	2.4998	2.4998		1.7623	1.7623
H10	2.7790	2.1764	1.0923	4.4612	3.1527	2.6104	2.5245	3.0768	1.7623		1.7647
H11	2.7790	2.1764	1.0923	4.4612	2.6104	3.1527	3.0768	2.5245	1.7623	1.7647

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	111.334	C1	C2	H7	109.088
C1	C2	H8	109.088	C2	C1	Cl4	111.896
C2	C1	H5	111.692	C2	C1	H6	111.692
C2	C3	H9	110.754	C2	C3	H10	111.433
C2	C3	H11	111.433	C3	C2	H7	110.234
C3	C2	H8	110.234	Cl4	C1	H5	106.220
Cl4	C1	H6	106.220	H5	C1	H6	108.814
H7	C2	H8	106.741	H9	C3	H10	107.641
H9	C3	H11	107.641	H10	C3	H11	107.760

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.091
2	C	-0.153
3	C	-0.282
4	Cl	-0.187
5	H	0.115
6	H	0.115
7	H	0.102
8	H	0.102
9	H	0.100
10	H	0.090
11	H	0.090

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

	x	y	z	Total
	2.216	0.264	0.000	2.231
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.484	0.126	0.000
y	0.126	-32.444	0.000
z	0.000	0.000	-32.530

Traceless
	x	y	z
x	-2.997	0.126	0.000
y	0.126	1.563	0.000
z	0.000	0.000	1.434

Polar
3z²-r²	2.869
x²-y²	-3.040
xy	0.126
xz	0.000
yz	0.000

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

	x	y	z
x	9.462	-0.015	0.000
y	-0.015	6.503	0.000
z	0.000	0.000	6.051

<r²> (average value of r²) Å²

<r²>	152.141
(<r²>)^1/2	12.335

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-578.725332
Energy at 298.15K	-578.733080
Nuclear repulsion energy	162.524848

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3019	11.56
2	A	3122	3002	19.54
3	A	3108	2989	34.32
4	A	3085	2966	21.70
5	A	3068	2950	4.47
6	A	3039	2922	20.46
7	A	3025	2909	21.34
8	A	1500	1442	6.06
9	A	1493	1436	8.32
10	A	1476	1419	4.02
11	A	1469	1413	3.92
12	A	1409	1355	6.81
13	A	1376	1323	0.28
14	A	1328	1277	24.43
15	A	1279	1230	3.88
16	A	1235	1188	0.46
17	A	1109	1066	0.64
18	A	1082	1040	1.06
19	A	1050	1009	3.07
20	A	904	869	8.57
21	A	866	833	4.99
22	A	792	762	18.55
23	A	663	637	17.80
24	A	421	405	1.45
25	A	293	281	0.73
26	A	211	202	1.06
27	A	135	129	0.88

Unscaled Zero Point Vibrational Energy (zpe) 20837.5 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 20037.3 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 B3PW91/cc-pVTZ

A	B	C
0.40016	0.10925	0.09422

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.181	0.878	0.308
C2	-1.143	0.561	-0.356
C3	-1.806	-0.714	0.144
Cl4	1.451	-0.346	-0.068
H5	0.580	1.831	-0.030
H6	0.094	0.894	1.394
H7	-1.800	1.418	-0.168
H8	-0.996	0.514	-1.437
H9	-2.762	-0.876	-0.356
H10	-1.175	-1.583	-0.046
H11	-1.995	-0.665	1.219

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5145	2.5510	1.8035	1.0879	1.0892	2.1076	2.1364	3.4897	2.8321	2.8184
C2	1.5145		1.5215	2.7632	2.1657	2.1687	1.0959	1.0928	2.1650	2.1668	2.1699
C3	2.5510	1.5215		3.2845	3.4934	2.7858	2.1550	2.1595	1.0910	1.0904	1.0926
Cl4	1.8035	2.7632	3.2845		2.3450	2.3488	3.7001	2.9328	4.2562	2.9033	3.6922
H5	1.0879	2.1657	3.4934	2.3450		1.7726	2.4199	2.4902	4.3139	3.8395	3.7981
H6	1.0892	2.1687	2.7858	2.3488	1.7726		2.5105	3.0577	3.7888	3.1344	2.6130
H7	2.1076	1.0959	2.1550	3.7001	2.4199	2.5105		1.7537	2.4951	3.0681	2.5106
H8	2.1364	1.0928	2.1595	2.9328	2.4902	3.0577	1.7537		2.4944	2.5228	3.0730
H9	3.4897	2.1650	1.0910	4.2562	4.3139	3.7888	2.4951	2.4944		1.7646	1.7641
H10	2.8321	2.1668	1.0904	2.9033	3.8395	3.1344	3.0681	2.5228	1.7646		1.7648
H11	2.8184	2.1699	1.0926	3.6922	3.7981	2.6130	2.5106	3.0730	1.7641	1.7648

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	114.333	C1	C2	H7	106.584
C1	C2	H8	108.977	C2	C1	Cl4	112.483
C2	C1	H5	111.597	C2	C1	H6	111.758
C2	C3	H9	110.858	C2	C3	H10	111.041
C2	C3	H11	111.154	C3	C2	H7	109.779
C3	C2	H8	110.317	Cl4	C1	H5	105.715
Cl4	C1	H6	105.925	H5	C1	H6	109.018
H7	C2	H8	106.503	H9	C3	H10	107.984
H9	C3	H11	107.778	H10	C3	H11	107.882

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.102
2	C	-0.161
3	C	-0.271
4	Cl	-0.186
5	H	0.124
6	H	0.115
7	H	0.091
8	H	0.102
9	H	0.095
10	H	0.107
11	H	0.084

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

	x	y	z	Total
	-1.679	1.275	0.290	2.128
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.704	0.239	0.136
y	0.239	-31.813	0.432
z	0.136	0.432	-32.621

Traceless
	x	y	z
x	-2.487	0.239	0.136
y	0.239	1.850	0.432
z	0.136	0.432	0.637

Polar
3z²-r²	1.274
x²-y²	-2.892
xy	0.239
xz	0.136
yz	0.432

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

	x	y	z
x	8.369	-0.453	-0.087
y	-0.453	7.175	0.118
z	-0.087	0.118	6.232

<r²> (average value of r²) Å²

<r²>	130.540
(<r²>)^1/2	11.425

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

using model chemistry: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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