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 B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-578.740164
Energy at 298.15K	-578.747789
Nuclear repulsion energy	157.432657

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	2991	31.13
2	A'	3097	2967	25.24
3	A'	3062	2934	12.69
4	A'	3047	2919	21.70
5	A'	1539	1475	5.03
6	A'	1523	1459	0.46
7	A'	1517	1453	1.67
8	A'	1441	1381	1.53
9	A'	1394	1335	8.72
10	A'	1306	1251	30.69
11	A'	1128	1081	0.82
12	A'	1043	999	2.16
13	A'	912	874	12.45
14	A'	730	699	43.39
15	A'	360	345	3.78
16	A'	236	226	2.29
17	A"	3156	3023	24.35
18	A"	3116	2985	37.41
19	A"	3093	2963	0.01
20	A"	1530	1465	7.28
21	A"	1336	1280	0.02
22	A"	1263	1210	0.27
23	A"	1110	1064	1.27
24	A"	882	845	0.08
25	A"	761	729	3.60
26	A"	237	227	0.02
27	A"	119	114	1.57

Unscaled Zero Point Vibrational Energy (zpe) 21030.3 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 20147.1 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 B3LYPultrafine/6-31G*

A	B	C
0.86271	0.07773	0.07428

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.588	0.000
C2	0.916	-0.629	0.000
C3	2.393	-0.214	0.000
Cl4	-1.757	0.114	0.000
H5	0.149	1.206	0.888
H6	0.149	1.206	-0.888
H7	0.697	-1.244	-0.880
H8	0.697	-1.244	0.880
H9	3.042	-1.096	0.000
H10	2.643	0.382	-0.886
H11	2.643	0.382	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5230	2.5241	1.8202	1.0926	1.0926	2.1485	2.1485	3.4769	2.7950	2.7950
C2	1.5230		1.5343	2.7749	2.1785	2.1785	1.0962	1.0962	2.1763	2.1883	2.1883
C3	2.5241	1.5343		4.1637	2.8006	2.8006	2.1716	2.1716	1.0951	1.0966	1.0966
Cl4	1.8202	2.7749	4.1637		2.3700	2.3700	2.9396	2.9396	4.9494	4.4966	4.4966
H5	1.0926	2.1785	2.8006	2.3700		1.7764	3.0713	2.5112	3.8027	3.1696	2.6266
H6	1.0926	2.1785	2.8006	2.3700	1.7764		2.5112	3.0713	3.8027	2.6266	3.1696
H7	2.1485	1.0962	2.1716	2.9396	3.0713	2.5112		1.7602	2.5092	2.5366	3.0908
H8	2.1485	1.0962	2.1716	2.9396	2.5112	3.0713	1.7602		2.5092	3.0908	2.5366
H9	3.4769	2.1763	1.0951	4.9494	3.8027	3.8027	2.5092	2.5092		1.7693	1.7693
H10	2.7950	2.1883	1.0966	4.4966	3.1696	2.6266	2.5366	3.0908	1.7693		1.7718
H11	2.7950	2.1883	1.0966	4.4966	2.6266	3.1696	3.0908	2.5366	1.7693	1.7718

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	111.291	C1	C2	H7	109.143
C1	C2	H8	109.143	C2	C1	Cl4	111.892
C2	C1	H5	111.734	C2	C1	H6	111.734
C2	C3	H9	110.606	C2	C3	H10	111.476
C2	C3	H11	111.476	C3	C2	H7	110.170
C3	C2	H8	110.170	Cl4	C1	H5	106.203
Cl4	C1	H6	106.203	H5	C1	H6	108.761
H7	C2	H8	106.810	H9	C3	H10	107.664
H9	C3	H11	107.664	H10	C3	H11	107.780

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.355
2	C	-0.246
3	C	-0.452
4	Cl	-0.101
5	H	0.189
6	H	0.189
7	H	0.159
8	H	0.159
9	H	0.158
10	H	0.149
11	H	0.149

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

	x	y	z	Total
	2.346	0.321	0.000	2.367
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.515	0.117	0.000
y	0.117	-32.304	0.000
z	0.000	0.000	-32.546

Traceless
	x	y	z
x	-3.090	0.117	0.000
y	0.117	1.726	0.000
z	0.000	0.000	1.364

Polar
3z²-r²	2.728
x²-y²	-3.210
xy	0.117
xz	0.000
yz	0.000

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

	x	y	z
x	8.228	0.065	0.000
y	0.065	5.432	0.000
z	0.000	0.000	5.192

<r²> (average value of r²) Å²

<r²>	154.182
(<r²>)^1/2	12.417

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-578.739921
Energy at 298.15K	-578.747657
Nuclear repulsion energy	161.253533

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3025	15.72
2	A	3135	3003	23.31
3	A	3118	2987	42.42
4	A	3101	2970	21.91
5	A	3081	2952	6.47
6	A	3052	2924	20.37
7	A	3031	2904	23.53
8	A	1537	1473	5.52
9	A	1530	1466	5.93
10	A	1511	1447	3.13
11	A	1506	1443	2.73
12	A	1444	1384	5.37
13	A	1400	1342	1.46
14	A	1355	1298	38.34
15	A	1300	1246	4.70
16	A	1251	1199	0.52
17	A	1120	1073	0.47
18	A	1096	1050	1.20
19	A	1057	1013	3.04
20	A	911	872	6.43
21	A	869	832	6.42
22	A	800	767	17.87
23	A	648	621	25.37
24	A	424	406	1.89
25	A	296	284	0.79
26	A	216	207	1.27
27	A	136	131	0.99

Unscaled Zero Point Vibrational Energy (zpe) 21042.2 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 20158.4 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 B3LYPultrafine/6-31G*

A	B	C
0.39531	0.10719	0.09250

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.176	0.886	0.309
C2	-1.155	0.562	-0.358
C3	-1.821	-0.721	0.145
Cl4	1.467	-0.347	-0.068
H5	0.574	1.843	-0.032
H6	0.089	0.904	1.398
H7	-1.813	1.422	-0.168
H8	-1.009	0.515	-1.444
H9	-2.785	-0.876	-0.352
H10	-1.194	-1.595	-0.053
H11	-2.004	-0.674	1.225

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5240	2.5687	1.8242	1.0917	1.0928	2.1154	2.1487	3.5089	2.8570	2.8332
C2	1.5240		1.5303	2.7901	2.1767	2.1793	1.1001	1.0966	2.1740	2.1785	2.1811
C3	2.5687	1.5303		3.3166	3.5133	2.8038	2.1652	2.1707	1.0953	1.0944	1.0969
Cl4	1.8242	2.7901	3.3166		2.3658	2.3699	3.7285	2.9613	4.2948	2.9392	3.7187
H5	1.0917	2.1767	3.5133	2.3658		1.7784	2.4282	2.5030	4.3340	3.8663	3.8165
H6	1.0928	2.1793	2.8038	2.3699	1.7784		2.5177	3.0719	3.8069	3.1623	2.6271
H7	2.1154	1.1001	2.1652	3.7285	2.4282	2.5177		1.7602	2.5019	3.0820	2.5242
H8	2.1487	1.0966	2.1707	2.9613	2.5030	3.0719	1.7602		2.5071	2.5341	3.0873
H9	3.5089	2.1740	1.0953	4.2948	4.3340	3.8069	2.5019	2.5071		1.7716	1.7713
H10	2.8570	2.1785	1.0944	2.9392	3.8663	3.1623	3.0820	2.5341	1.7716		1.7717
H11	2.8332	2.1811	1.0969	3.7187	3.8165	2.6271	2.5242	3.0873	1.7713	1.7717

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	114.497	C1	C2	H7	106.318
C1	C2	H8	109.066	C2	C1	Cl4	112.577
C2	C1	H5	111.576	C2	C1	H6	111.721
C2	C3	H9	110.702	C2	C3	H10	111.112
C2	C3	H11	111.161	C3	C2	H7	109.723
C3	C2	H8	110.357	Cl4	C1	H5	105.698
Cl4	C1	H6	105.932	H5	C1	H6	108.991
H7	C2	H8	106.512	H9	C3	H10	108.016
H9	C3	H11	107.805	H10	C3	H11	107.905

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.351
2	C	-0.252
3	C	-0.443
4	Cl	-0.107
5	H	0.191
6	H	0.189
7	H	0.147
8	H	0.160
9	H	0.149
10	H	0.172
11	H	0.144

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

	x	y	z	Total
	-1.781	1.336	0.316	2.249
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.757	0.344	0.163
y	0.344	-31.656	0.434
z	0.163	0.434	-32.569

Traceless
	x	y	z
x	-2.644	0.344	0.163
y	0.344	2.006	0.434
z	0.163	0.434	0.638

Polar
3z²-r²	1.276
x²-y²	-3.101
xy	0.344
xz	0.163
yz	0.434

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

	x	y	z
x	7.231	-0.615	-0.143
y	-0.615	6.119	0.140
z	-0.143	0.140	5.292

<r²> (average value of r²) Å²

<r²>	132.418
(<r²>)^1/2	11.507

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

using model chemistry: B3LYPultrafine/6-31G*

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: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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