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 B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-578.670213
Energy at 298.15K	-578.677835
Nuclear repulsion energy	157.925319

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3023	21.82
2	A'	3082	2974	25.63
3	A'	3058	2951	10.18
4	A'	3042	2935	23.80
5	A'	1480	1428	5.85
6	A'	1465	1414	0.73
7	A'	1462	1411	1.73
8	A'	1393	1344	0.75
9	A'	1358	1311	6.05
10	A'	1260	1216	24.75
11	A'	1121	1081	0.37
12	A'	1060	1023	1.18
13	A'	915	883	14.57
14	A'	746	719	37.70
15	A'	363	350	3.08
16	A'	232	224	1.91
17	A"	3150	3039	21.48
18	A"	3124	3014	25.18
19	A"	3097	2989	0.59
20	A"	1467	1415	8.03
21	A"	1306	1261	0.00
22	A"	1229	1186	0.12
23	A"	1077	1039	1.20
24	A"	863	833	0.21
25	A"	754	727	4.41
26	A"	229	221	0.04
27	A"	119	115	1.32

Unscaled Zero Point Vibrational Energy (zpe) 20791.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 20063.3 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-pVDZ

A	B	C
0.86370	0.07846	0.07498

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.586	0.000
C2	0.907	-0.630	0.000
C3	2.381	-0.232	0.000
Cl4	-1.747	0.125	0.000
H5	0.152	1.210	0.893
H6	0.152	1.210	-0.893
H7	0.678	-1.249	-0.883
H8	0.678	-1.249	0.883
H9	3.027	-1.123	0.000
H10	2.640	0.365	-0.890
H11	2.640	0.365	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5171	2.5172	1.8065	1.0997	1.0997	2.1462	2.1462	3.4758	2.7941	2.7941
C2	1.5171		1.5262	2.7595	2.1800	2.1800	1.1026	1.1026	2.1761	2.1870	2.1870
C3	2.5172	1.5262		4.1428	2.8003	2.8003	2.1709	2.1709	1.1005	1.1023	1.1023
Cl4	1.8065	2.7595	4.1428		2.3619	2.3619	2.9238	2.9238	4.9342	4.4820	4.4820
H5	1.0997	2.1800	2.8003	2.3619		1.7853	3.0782	2.5142	3.8082	3.1743	2.6268
H6	1.0997	2.1800	2.8003	2.3619	1.7853		2.5142	3.0782	3.8082	2.6268	3.1743
H7	2.1462	1.1026	2.1709	2.9238	3.0782	2.5142		1.7668	2.5126	2.5402	3.0977
H8	2.1462	1.1026	2.1709	2.9238	2.5142	3.0782	1.7668		2.5126	3.0977	2.5402
H9	3.4758	2.1761	1.1005	4.9342	3.8082	3.8082	2.5126	2.5126		1.7765	1.7765
H10	2.7941	2.1870	1.1023	4.4820	3.1743	2.6268	2.5402	3.0977	1.7765		1.7791
H11	2.7941	2.1870	1.1023	4.4820	2.6268	3.1743	3.0977	2.5402	1.7765	1.7791

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	111.608	C1	C2	H7	108.993
C1	C2	H8	108.993	C2	C1	Cl4	111.960
C2	C1	H5	111.841	C2	C1	H6	111.841
C2	C3	H9	110.841	C2	C3	H10	111.597
C2	C3	H11	111.597	C3	C2	H7	110.305
C3	C2	H8	110.305	Cl4	C1	H5	106.163
Cl4	C1	H6	106.163	H5	C1	H6	108.535
H7	C2	H8	106.490	H9	C3	H10	107.502
H9	C3	H11	107.502	H10	C3	H11	107.596

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.106
2	C	-0.078
3	C	-0.097
4	Cl	-0.148
5	H	0.088
6	H	0.088
7	H	0.054
8	H	0.054
9	H	0.050
10	H	0.047
11	H	0.047

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

	x	y	z	Total
	2.198	0.276	0.000	2.215
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.095	0.140	0.000
y	0.140	-32.220	0.000
z	0.000	0.000	-32.408

Traceless
	x	y	z
x	-2.782	0.140	0.000
y	0.140	1.532	0.000
z	0.000	0.000	1.250

Polar
3z²-r²	2.500
x²-y²	-2.876
xy	0.140
xz	0.000
yz	0.000

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

	x	y	z
x	8.571	0.050	0.000
y	0.050	5.740	0.000
z	0.000	0.000	5.349

<r²> (average value of r²) Å²

<r²>	152.980
(<r²>)^1/2	12.368

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-578.670298
Energy at 298.15K	-578.678054
Nuclear repulsion energy	161.824933

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3043	11.96
2	A	3143	3033	15.88
3	A	3128	3019	29.04
4	A	3092	2984	23.06
5	A	3081	2973	5.98
6	A	3046	2940	19.79
7	A	3034	2928	23.73
8	A	1477	1425	5.04
9	A	1469	1418	8.91
10	A	1453	1402	2.31
11	A	1446	1396	3.95
12	A	1397	1348	6.00
13	A	1365	1317	0.36
14	A	1315	1269	26.80
15	A	1269	1225	6.10
16	A	1223	1181	0.58
17	A	1110	1071	1.76
18	A	1075	1037	1.07
19	A	1049	1013	2.18
20	A	906	874	10.32
21	A	866	836	3.67
22	A	791	763	19.50
23	A	665	642	19.58
24	A	423	408	1.52
25	A	298	288	0.72
26	A	215	207	1.31
27	A	139	134	0.85

Unscaled Zero Point Vibrational Energy (zpe) 20814.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 20085.5 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 B3PW91/cc-pVDZ

A	B	C
0.39643	0.10857	0.09356

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.181	0.882	0.307
C2	-1.149	0.562	-0.354
C3	-1.810	-0.718	0.143
Cl4	1.456	-0.347	-0.068
H5	0.584	1.843	-0.038
H6	0.097	0.905	1.403
H7	-1.810	1.427	-0.160
H8	-1.004	0.520	-1.447
H9	-2.775	-0.882	-0.360
H10	-1.172	-1.593	-0.051
H11	-2.001	-0.673	1.228

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5187	2.5588	1.8098	1.0985	1.1000	2.1165	2.1469	3.5059	2.8434	2.8330
C2	1.5187		1.5242	2.7732	2.1777	2.1813	1.1057	1.1030	2.1749	2.1772	2.1810
C3	2.5588	1.5242		3.2930	3.5103	2.8030	2.1660	2.1703	1.1008	1.1004	1.1025
Cl4	1.8098	2.7732	3.2930		2.3580	2.3615	3.7175	2.9499	4.2738	2.9083	3.7056
H5	1.0985	2.1777	3.5103	2.3580		1.7880	2.4330	2.5011	4.3372	3.8596	3.8234
H6	1.1000	2.1813	2.8030	2.3615	1.7880		2.5211	3.0795	3.8146	3.1570	2.6309
H7	2.1165	1.1057	2.1660	3.7175	2.4330	2.5211		1.7683	2.5103	3.0889	2.5249
H8	2.1469	1.1030	2.1703	2.9499	2.5011	3.0795	1.7683		2.5064	2.5386	3.0941
H9	3.5059	2.1749	1.1008	4.2738	4.3372	3.8146	2.5103	2.5064		1.7803	1.7795
H10	2.8434	2.1772	1.1004	2.9083	3.8596	3.1570	3.0889	2.5386	1.7803		1.7801
H11	2.8330	2.1810	1.1025	3.7056	3.8234	2.6309	2.5249	3.0941	1.7795	1.7801

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	114.476	C1	C2	H7	106.442
C1	C2	H8	108.922	C2	C1	Cl4	112.561
C2	C1	H5	111.620	C2	C1	H6	111.821
C2	C3	H9	110.870	C2	C3	H10	111.071
C2	C3	H11	111.243	C3	C2	H7	109.875
C3	C2	H8	110.369	Cl4	C1	H5	105.732
Cl4	C1	H6	105.910	H5	C1	H6	108.838
H7	C2	H8	106.383	H9	C3	H10	107.960
H9	C3	H11	107.732	H10	C3	H11	107.813

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.096
2	C	-0.090
3	C	-0.086
4	Cl	-0.151
5	H	0.087
6	H	0.088
7	H	0.046
8	H	0.054
9	H	0.045
10	H	0.061
11	H	0.042

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

	x	y	z	Total
	-1.659	1.258	0.291	2.103
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.405	0.254	0.130
y	0.254	-31.593	0.420
z	0.130	0.420	-32.449

Traceless
	x	y	z
x	-2.384	0.254	0.130
y	0.254	1.834	0.420
z	0.130	0.420	0.551

Polar
3z²-r²	1.101
x²-y²	-2.812
xy	0.254
xz	0.130
yz	0.420

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

	x	y	z
x	7.494	-0.528	-0.111
y	-0.528	6.464	0.141
z	-0.111	0.141	5.522

<r²> (average value of r²) Å²

<r²>	131.229
(<r²>)^1/2	11.456

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

using model chemistry: B3PW91/cc-pVDZ

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-pVDZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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