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)

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Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-578.749681
Energy at 298.15K	-578.757289
Nuclear repulsion energy	157.464856

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	2999	29.05
2	A'	3091	2970	25.19
3	A'	3059	2939	11.77
4	A'	3043	2924	21.11
5	A'	1524	1464	4.68
6	A'	1507	1448	0.54
7	A'	1502	1443	1.59
8	A'	1427	1371	1.29
9	A'	1383	1329	7.69
10	A'	1293	1242	30.22
11	A'	1122	1078	0.68
12	A'	1039	998	2.08
13	A'	908	873	12.77
14	A'	729	700	43.01
15	A'	360	346	3.80
16	A'	234	225	2.25
17	A"	3153	3030	23.06
18	A"	3115	2993	35.22
19	A"	3093	2971	0.01
20	A"	1512	1453	6.81
21	A"	1327	1275	0.02
22	A"	1253	1204	0.22
23	A"	1100	1057	1.18
24	A"	875	841	0.09
25	A"	757	727	3.62
26	A"	226	217	0.02
27	A"	119	114	1.54

Unscaled Zero Point Vibrational Energy (zpe) 20935.1 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 20114.5 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 B3LYP/6-31G**

A	B	C
0.86390	0.07773	0.07428

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.587	0.000
C2	0.917	-0.628	0.000
C3	2.393	-0.212	0.000
Cl4	-1.758	0.113	0.000
H5	0.147	1.206	0.888
H6	0.147	1.206	-0.888
H7	0.698	-1.243	-0.879
H8	0.698	-1.243	0.879
H9	3.042	-1.092	0.000
H10	2.642	0.384	-0.885
H11	2.642	0.384	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5225	2.5232	1.8206	1.0919	1.0919	2.1473	2.1473	3.4753	2.7939	2.7939
C2	1.5225		1.5337	2.7754	2.1778	2.1778	1.0954	1.0954	2.1754	2.1870	2.1870
C3	2.5232	1.5337		4.1636	2.8005	2.8005	2.1708	2.1708	1.0940	1.0955	1.0955
Cl4	1.8206	2.7754	4.1636		2.3688	2.3688	2.9394	2.9394	4.9490	4.4962	4.4962
H5	1.0919	2.1778	2.8005	2.3688		1.7758	3.0696	2.5099	3.8015	3.1690	2.6268
H6	1.0919	2.1778	2.8005	2.3688	1.7758		2.5099	3.0696	3.8015	2.6268	3.1690
H7	2.1473	1.0954	2.1708	2.9394	3.0696	2.5099		1.7586	2.5087	2.5357	3.0890
H8	2.1473	1.0954	2.1708	2.9394	2.5099	3.0696	1.7586		2.5087	3.0890	2.5357
H9	3.4753	2.1754	1.0940	4.9490	3.8015	3.8015	2.5087	2.5087		1.7673	1.7673
H10	2.7939	2.1870	1.0955	4.4962	3.1690	2.6268	2.5357	3.0890	1.7673		1.7698
H11	2.7939	2.1870	1.0955	4.4962	2.6268	3.1690	3.0890	2.5357	1.7673	1.7698

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	111.298	C1	C2	H7	109.126
C1	C2	H8	109.126	C2	C1	Cl4	111.927
C2	C1	H5	111.762	C2	C1	H6	111.762
C2	C3	H9	110.649	C2	C3	H10	111.486
C2	C3	H11	111.486	C3	C2	H7	110.199
C3	C2	H8	110.199	Cl4	C1	H5	106.126
Cl4	C1	H6	106.126	H5	C1	H6	108.816
H7	C2	H8	106.777	H9	C3	H10	107.644
H9	C3	H11	107.644	H10	C3	H11	107.753

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.277
2	C	-0.170
3	C	-0.327
4	Cl	-0.104
5	H	0.151
6	H	0.151
7	H	0.120
8	H	0.120
9	H	0.116
10	H	0.110
11	H	0.110

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

	x	y	z	Total
	2.348	0.323	0.000	2.370
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.446	0.113	0.000
y	0.113	-32.291	0.000
z	0.000	0.000	-32.564

Traceless
	x	y	z
x	-3.019	0.113	0.000
y	0.113	1.715	0.000
z	0.000	0.000	1.304

Polar
3z²-r²	2.608
x²-y²	-3.156
xy	0.113
xz	0.000
yz	0.000

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

	x	y	z
x	8.335	0.061	0.000
y	0.061	5.504	0.000
z	0.000	0.000	5.253

<r²> (average value of r²) Å²

<r²>	154.148
(<r²>)^1/2	12.416

Conformer 2 (gauche)

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Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-578.749496
Energy at 298.15K	-578.757236
Nuclear repulsion energy	161.297894

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3032	14.67
2	A	3134	3011	21.76
3	A	3117	2995	39.16
4	A	3095	2974	22.86
5	A	3079	2959	5.28
6	A	3048	2928	20.16
7	A	3030	2911	22.33
8	A	1522	1462	4.92
9	A	1515	1455	5.93
10	A	1496	1437	3.05
11	A	1491	1432	2.59
12	A	1431	1375	5.23
13	A	1389	1335	1.26
14	A	1343	1291	36.54
15	A	1291	1240	4.84
16	A	1243	1194	0.52
17	A	1113	1070	0.55
18	A	1088	1045	1.15
19	A	1051	1009	3.12
20	A	905	870	6.88
21	A	865	831	6.17
22	A	796	765	17.93
23	A	648	622	24.95
24	A	424	407	1.90
25	A	296	285	0.79
26	A	215	207	1.30
27	A	137	131	0.99

Unscaled Zero Point Vibrational Energy (zpe) 20958.2 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 20136.7 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 B3LYP/6-31G**

A	B	C
0.39531	0.10728	0.09253

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.176	0.886	0.308
C2	-1.156	0.562	-0.357
C3	-1.820	-0.722	0.144
Cl4	1.467	-0.347	-0.068
H5	0.574	1.842	-0.034
H6	0.090	0.905	1.397
H7	-1.814	1.421	-0.163
H8	-1.012	0.519	-1.442
H9	-2.782	-0.879	-0.352
H10	-1.190	-1.593	-0.055
H11	-2.003	-0.678	1.224

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5234	2.5680	1.8244	1.0909	1.0922	2.1139	2.1473	3.5076	2.8540	2.8336
C2	1.5234		1.5298	2.7910	2.1759	2.1786	1.0992	1.0958	2.1735	2.1770	2.1800
C3	2.5680	1.5298		3.3149	3.5123	2.8047	2.1648	2.1697	1.0941	1.0933	1.0958
Cl4	1.8244	2.7910	3.3149		2.3646	2.3683	3.7283	2.9641	4.2920	2.9352	3.7170
H5	1.0909	2.1759	3.5123	2.3646		1.7775	2.4283	2.5001	4.3328	3.8622	3.8173
H6	1.0922	2.1786	2.8047	2.3683	1.7775		2.5153	3.0702	3.8074	3.1609	2.6301
H7	2.1139	1.0992	2.1648	3.7283	2.4283	2.5153		1.7586	2.5032	3.0803	2.5228
H8	2.1473	1.0958	2.1697	2.9641	2.5001	3.0702	1.7586		2.5054	2.5335	3.0854
H9	3.5076	2.1735	1.0941	4.2920	4.3328	3.8074	2.5032	2.5054		1.7698	1.7693
H10	2.8540	2.1770	1.0933	2.9352	3.8622	3.1609	3.0803	2.5335	1.7698		1.7698
H11	2.8336	2.1800	1.0958	3.7170	3.8173	2.6301	2.5228	3.0854	1.7693	1.7698

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	114.510	C1	C2	H7	106.298
C1	C2	H8	109.047	C2	C1	Cl4	112.652
C2	C1	H5	111.606	C2	C1	H6	111.743
C2	C3	H9	110.757	C2	C3	H10	111.086
C2	C3	H11	111.174	C3	C2	H7	109.776
C3	C2	H8	110.352	Cl4	C1	H5	105.633
Cl4	C1	H6	105.836	H5	C1	H6	109.016
H7	C2	H8	106.486	H9	C3	H10	108.011
H9	C3	H11	107.786	H10	C3	H11	107.885

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.272
2	C	-0.177
3	C	-0.318
4	Cl	-0.109
5	H	0.152
6	H	0.151
7	H	0.108
8	H	0.121
9	H	0.108
10	H	0.132
11	H	0.104

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

	x	y	z	Total
	-1.780	1.327	0.316	2.243
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.728	0.372	0.169
y	0.372	-31.639	0.418
z	0.169	0.418	-32.572

Traceless
	x	y	z
x	-2.623	0.372	0.169
y	0.372	2.011	0.418
z	0.169	0.418	0.612

Polar
3z²-r²	1.223
x²-y²	-3.090
xy	0.372
xz	0.169
yz	0.418

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

	x	y	z
x	7.322	-0.603	-0.139
y	-0.603	6.201	0.137
z	-0.139	0.137	5.357

<r²> (average value of r²) Å²

<r²>	132.352
(<r²>)^1/2	11.504

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

using model chemistry: B3LYP/6-31G**

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: B3LYP/6-31G**

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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