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 B3LYP/3-21G

	hartrees
Energy at 0K	-575.899827
Energy at 298.15K	-575.907429
Nuclear repulsion energy	154.988621

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3020	20.06
2	A'	3122	3013	14.66
3	A'	3080	2972	6.06
4	A'	3052	2945	18.27
5	A'	1571	1515	8.93
6	A'	1555	1500	3.70
7	A'	1533	1479	2.56
8	A'	1463	1412	7.73
9	A'	1386	1337	4.19
10	A'	1291	1245	28.65
11	A'	1135	1095	3.04
12	A'	1009	974	5.63
13	A'	909	877	13.62
14	A'	676	652	47.37
15	A'	349	336	5.79
16	A'	231	223	3.07
17	A"	3201	3088	9.57
18	A"	3130	3020	25.98
19	A"	3104	2995	3.84
20	A"	1567	1512	10.36
21	A"	1360	1313	0.06
22	A"	1272	1227	0.01
23	A"	1092	1054	1.34
24	A"	890	859	0.26
25	A"	773	746	6.26
26	A"	237	228	0.08
27	A"	114	110	1.89

Unscaled Zero Point Vibrational Energy (zpe) 21114.1 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 20373.0 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 B3LYP/3-21G

A	B	C
0.83628	0.07527	0.07188

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.620	0.000
C2	0.976	-0.550	0.000
C3	2.434	-0.030	0.000
Cl4	-1.799	-0.038	0.000
H5	0.068	1.231	0.898
H6	0.068	1.231	-0.898
H7	0.797	-1.169	-0.885
H8	0.797	-1.169	0.885
H9	3.134	-0.871	0.000
H10	2.630	0.580	-0.889
H11	2.630	0.580	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5234	2.5188	1.9154	1.0889	1.0889	2.1490	2.1490	3.4708	2.7765	2.7765
C2	1.5234		1.5482	2.8210	2.1922	2.1922	1.0946	1.0946	2.1825	2.1921	2.1921
C3	2.5188	1.5482		4.2323	2.8277	2.8277	2.1818	2.1818	1.0948	1.0957	1.0957
Cl4	1.9154	2.8210	4.2323		2.4295	2.4295	2.9661	2.9661	5.0027	4.5592	4.5592
H5	1.0889	2.1922	2.8277	2.4295		1.7968	3.0781	2.5088	3.8252	3.1915	2.6440
H6	1.0889	2.1922	2.8277	2.4295	1.7968		2.5088	3.0781	3.8252	2.6440	3.1915
H7	2.1490	1.0946	2.1818	2.9661	3.0781	2.5088		1.7699	2.5171	2.5338	3.0930
H8	2.1490	1.0946	2.1818	2.9661	2.5088	3.0781	1.7699		2.5171	3.0930	2.5338
H9	3.4708	2.1825	1.0948	5.0027	3.8252	3.8252	2.5171	2.5171		1.7747	1.7747
H10	2.7765	2.1921	1.0957	4.5592	3.1915	2.6440	2.5338	3.0930	1.7747		1.7779
H11	2.7765	2.1921	1.0957	4.5592	2.6440	3.1915	3.0930	2.5338	1.7747	1.7779

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	110.174	C1	C2	H7	109.251
C1	C2	H8	109.251	C2	C1	Cl4	109.716
C2	C1	H5	113.056	C2	C1	H6	113.056
C2	C3	H9	110.150	C2	C3	H10	110.851
C2	C3	H11	110.851	C3	C2	H7	110.113
C3	C2	H8	110.113	Cl4	C1	H5	104.554
Cl4	C1	H6	104.554	H5	C1	H6	111.191
H7	C2	H8	107.897	H9	C3	H10	108.229
H9	C3	H11	108.229	H10	C3	H11	108.445

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.500
2	C	-0.388
3	C	-0.558
4	Cl	-0.082
5	H	0.249
6	H	0.249
7	H	0.219
8	H	0.219
9	H	0.205
10	H	0.194
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
	2.851	0.641	0.000	2.922
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.600	-0.280	0.000
y	-0.280	-32.384	0.000
z	0.000	0.000	-32.767

Traceless
	x	y	z
x	-4.025	-0.280	0.000
y	-0.280	2.300	0.000
z	0.000	0.000	1.725

Polar
3z²-r²	3.450
x²-y²	-4.216
xy	-0.280
xz	0.000
yz	0.000

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

	x	y	z
x	8.221	0.477	0.000
y	0.477	4.894	0.000
z	0.000	0.000	4.597

<r²> (average value of r²) Å²

<r²>	158.476
(<r²>)^1/2	12.589

Conformer 2 (gauche)

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Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-575.900152
Energy at 298.15K	-575.907906
Nuclear repulsion energy	159.435766

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3089	6.94
2	A	3139	3029	15.34
3	A	3132	3022	19.17
4	A	3121	3012	21.62
5	A	3096	2987	2.99
6	A	3057	2949	16.41
7	A	3035	2929	13.34
8	A	1574	1519	8.35
9	A	1566	1511	9.20
10	A	1535	1481	7.56
11	A	1529	1476	3.76
12	A	1465	1414	9.59
13	A	1409	1359	1.20
14	A	1360	1313	22.61
15	A	1294	1248	13.09
16	A	1256	1212	0.22
17	A	1121	1081	0.34
18	A	1091	1053	1.60
19	A	1042	1006	3.78
20	A	916	884	6.38
21	A	858	828	9.63
22	A	810	782	20.97
23	A	597	576	30.09
24	A	425	410	2.86
25	A	297	286	1.27
26	A	222	214	1.77
27	A	141	136	1.26

Unscaled Zero Point Vibrational Energy (zpe) 21143.0 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 20400.9 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 B3LYP/3-21G

A	B	C
0.37371	0.10686	0.09138

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	0.945	0.319
C2	-1.184	0.552	-0.378
C3	-1.780	-0.765	0.155
Cl4	1.485	-0.341	-0.067
H5	0.526	1.886	-0.039
H6	0.032	0.935	1.405
H7	-1.896	1.375	-0.214
H8	-1.006	0.483	-1.456
H9	-2.707	-1.009	-0.374
H10	-1.068	-1.583	0.011
H11	-2.004	-0.683	1.225

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5232	2.5556	1.9198	1.0884	1.0892	2.1218	2.1480	3.4994	2.8063	2.8188
C2	1.5232		1.5409	2.8315	2.1949	2.1921	1.1002	1.0951	2.1811	2.1734	2.1828
C3	2.5556	1.5409		3.2994	3.5189	2.7817	2.1751	2.1796	1.0946	1.0936	1.0962
Cl4	1.9198	2.8315	3.2994		2.4243	2.4295	3.7941	2.9682	4.2556	2.8395	3.7354
H5	1.0884	2.1949	3.5189	2.4243		1.7982	2.4814	2.5146	4.3526	3.8174	3.8201
H6	1.0892	2.1921	2.7817	2.4295	1.7982		2.5564	3.0771	3.8011	3.0807	2.6066
H7	2.1218	1.1002	2.1751	3.7941	2.4814	2.5564		1.7697	2.5237	3.0800	2.5132
H8	2.1480	1.0951	2.1796	2.9682	2.5146	3.0771	1.7697		2.5081	2.5342	3.0886
H9	3.4994	2.1811	1.0946	4.2556	4.3526	3.8011	2.5237	2.5081		1.7787	1.7766
H10	2.8063	2.1734	1.0936	2.8395	3.8174	3.0807	3.0800	2.5342	1.7787		1.7772
H11	2.8188	2.1828	1.0962	3.7354	3.8201	2.6066	2.5132	3.0886	1.7766	1.7772

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	113.034	C1	C2	H7	106.846
C1	C2	H8	109.151	C2	C1	Cl4	110.120
C2	C1	H5	113.328	C2	C1	H6	113.050
C2	C3	H9	110.557	C2	C3	H10	110.005
C2	C3	H11	110.596	C3	C2	H7	109.757
C3	C2	H8	110.411	Cl4	C1	H5	103.945
Cl4	C1	H6	104.263	H5	C1	H6	111.335
H7	C2	H8	107.433	H9	C3	H10	108.751
H9	C3	H11	108.372	H10	C3	H11	108.502

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.496
2	C	-0.395
3	C	-0.554
4	Cl	-0.088
5	H	0.251
6	H	0.248
7	H	0.209
8	H	0.220
9	H	0.194
10	H	0.222
11	H	0.188

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

	x	y	z	Total
	-2.198	1.588	0.371	2.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.571	0.636	0.251
y	0.636	-31.721	0.421
z	0.251	0.421	-32.751

Traceless
	x	y	z
x	-3.335	0.636	0.251
y	0.636	2.440	0.421
z	0.251	0.421	0.894

Polar
3z²-r²	1.789
x²-y²	-3.850
xy	0.636
xz	0.251
yz	0.421

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

	x	y	z
x	6.953	-0.895	-0.215
y	-0.895	5.739	0.194
z	-0.215	0.194	4.707

<r²> (average value of r²) Å²

<r²>	133.850
(<r²>)^1/2	11.569

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

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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