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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-578.758665
Energy at 298.15K	-578.766183
HF Energy	-578.758665
Nuclear repulsion energy	157.643343

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3012	34.26
2	A'	3023	2981	31.26
3	A'	2996	2954	11.63
4	A'	2979	2937	25.49
5	A'	1481	1460	5.61
6	A'	1465	1445	0.65
7	A'	1457	1436	1.12
8	A'	1383	1363	2.10
9	A'	1337	1318	4.00
10	A'	1254	1236	24.59
11	A'	1094	1079	0.53
12	A'	1008	993	1.69
13	A'	885	873	13.01
14	A'	697	688	42.02
15	A'	351	346	3.87
16	A'	228	224	1.97
17	A"	3082	3039	28.75
18	A"	3048	3005	35.52
19	A"	3025	2982	0.17
20	A"	1470	1449	6.87
21	A"	1295	1277	0.00
22	A"	1221	1204	0.28
23	A"	1068	1053	0.92
24	A"	855	843	0.12
25	A"	739	728	3.31
26	A"	211	208	0.01
27	A"	110	108	1.43

Unscaled Zero Point Vibrational Energy (zpe) 20407.4 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 20121.7 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 B97D3/cc-pVTZ

A	B	C
0.86336	0.07801	0.07454

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.586	0.000
C2	0.917	-0.626	0.000
C3	2.390	-0.199	0.000
Cl4	-1.755	0.105	0.000
H5	0.143	1.203	0.889
H6	0.143	1.203	-0.889
H7	0.700	-1.241	-0.880
H8	0.700	-1.241	0.880
H9	3.047	-1.074	0.000
H10	2.630	0.400	-0.885
H11	2.630	0.400	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5201	2.5153	1.8197	1.0918	1.0918	2.1451	2.1451	3.4695	2.7812	2.7812
C2	1.5201		1.5332	2.7709	2.1762	2.1762	1.0951	1.0951	2.1760	2.1841	2.1841
C3	2.5153	1.5332		4.1561	2.7934	2.7934	2.1713	2.1713	1.0941	1.0956	1.0956
Cl4	1.8197	2.7709	4.1561		2.3662	2.3662	2.9352	2.9352	4.9447	4.4833	4.4833
H5	1.0918	2.1762	2.7934	2.3662		1.7787	3.0679	2.5063	3.7954	3.1587	2.6131
H6	1.0918	2.1762	2.7934	2.3662	1.7787		2.5063	3.0679	3.7954	2.6131	3.1587
H7	2.1451	1.0951	2.1713	2.9352	3.0679	2.5063		1.7599	2.5119	2.5333	3.0876
H8	2.1451	1.0951	2.1713	2.9352	2.5063	3.0679	1.7599		2.5119	3.0876	2.5333
H9	3.4695	2.1760	1.0941	4.9447	3.7954	3.7954	2.5119	2.5119		1.7691	1.7691
H10	2.7812	2.1841	1.0956	4.4833	3.1587	2.6131	2.5333	3.0876	1.7691		1.7704
H11	2.7812	2.1841	1.0956	4.4833	2.6131	3.1587	3.0876	2.5333	1.7691	1.7704

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	110.934	C1	C2	H7	109.134
C1	C2	H8	109.134	C2	C1	Cl4	111.815
C2	C1	H5	111.803	C2	C1	H6	111.803
C2	C3	H9	110.729	C2	C3	H10	111.286
C2	C3	H11	111.286	C3	C2	H7	110.301
C3	C2	H8	110.301	Cl4	C1	H5	106.000
Cl4	C1	H6	106.000	H5	C1	H6	109.089
H7	C2	H8	106.939	H9	C3	H10	107.790
H9	C3	H11	107.790	H10	C3	H11	107.801

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.075
2	C	-0.113
3	C	-0.265
4	Cl	-0.193
5	H	0.105
6	H	0.105
7	H	0.089
8	H	0.089
9	H	0.092
10	H	0.082
11	H	0.082

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

	x	y	z	Total
	2.231	0.279	0.000	2.249
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.646	0.088	0.000
y	0.088	-32.587	0.000
z	0.000	0.000	-32.670

Traceless
	x	y	z
x	-3.017	0.088	0.000
y	0.088	1.571	0.000
z	0.000	0.000	1.446

Polar
3z²-r²	2.892
x²-y²	-3.059
xy	0.088
xz	0.000
yz	0.000

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

	x	y	z
x	9.820	-0.006	0.000
y	-0.006	6.666	0.000
z	0.000	0.000	6.190

<r²> (average value of r²) Å²

<r²>	153.816
(<r²>)^1/2	12.402

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-578.758937
Energy at 298.15K	-578.766610
HF Energy	-578.758937
Nuclear repulsion energy	161.571333

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3041	17.25
2	A	3065	3022	24.82
3	A	3049	3006	45.48
4	A	3027	2985	25.69
5	A	3009	2967	7.26
6	A	2982	2941	24.62
7	A	2962	2921	26.78
8	A	1480	1459	5.35
9	A	1473	1453	6.59
10	A	1453	1433	2.60
11	A	1447	1427	3.11
12	A	1387	1368	4.68
13	A	1350	1331	1.33
14	A	1303	1285	25.70
15	A	1254	1236	5.70
16	A	1212	1195	0.30
17	A	1084	1069	0.45
18	A	1059	1044	0.73
19	A	1023	1009	3.47
20	A	885	872	6.06
21	A	845	833	6.36
22	A	777	766	16.05
23	A	618	609	24.61
24	A	417	411	1.99
25	A	290	286	0.90
26	A	210	208	1.19
27	A	131	130	0.78

Unscaled Zero Point Vibrational Energy (zpe) 20437.7 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 20151.6 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 B97D3/cc-pVTZ

A	B	C
0.39454	0.10809	0.09314

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.171	0.888	0.310
C2	-1.154	0.562	-0.359
C3	-1.810	-0.724	0.144
Cl4	1.461	-0.346	-0.068
H5	0.575	1.843	-0.030
H6	0.086	0.899	1.399
H7	-1.816	1.418	-0.168
H8	-1.006	0.516	-1.444
H9	-2.774	-0.888	-0.347
H10	-1.174	-1.590	-0.056
H11	-1.985	-0.678	1.225

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5199	2.5595	1.8250	1.0908	1.0923	2.1119	2.1449	3.5014	2.8436	2.8180
C2	1.5199		1.5284	2.7834	2.1763	2.1772	1.0996	1.0959	2.1738	2.1732	2.1766
C3	2.5595	1.5284		3.2998	3.5076	2.7928	2.1647	2.1693	1.0942	1.0934	1.0961
Cl4	1.8250	2.7834	3.2998		2.3622	2.3651	3.7237	2.9535	4.2788	2.9141	3.6964
H5	1.0908	2.1763	3.5076	2.3622		1.7815	2.4320	2.5010	4.3321	3.8527	3.8057
H6	1.0923	2.1772	2.7928	2.3651	1.7815		2.5186	3.0691	3.7969	3.1461	2.6087
H7	2.1119	1.0996	2.1647	3.7237	2.4320	2.5186		1.7602	2.5033	3.0784	2.5226
H8	2.1449	1.0959	2.1693	2.9535	2.5010	3.0691	1.7602		2.5100	2.5280	3.0837
H9	3.5014	2.1738	1.0942	4.2788	4.3321	3.7969	2.5033	2.5100		1.7715	1.7712
H10	2.8436	2.1732	1.0934	2.9141	3.8527	3.1461	3.0784	2.5280	1.7715		1.7700
H11	2.8180	2.1766	1.0961	3.6964	3.8057	2.6087	2.5226	3.0837	1.7712	1.7700

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	114.205	C1	C2	H7	106.347
C1	C2	H8	109.088	C2	C1	Cl4	112.317
C2	C1	H5	111.887	C2	C1	H6	111.878
C2	C3	H9	110.882	C2	C3	H10	110.880
C2	C3	H11	110.992	C3	C2	H7	109.838
C3	C2	H8	110.426	Cl4	C1	H5	105.429
Cl4	C1	H6	105.565	H5	C1	H6	109.377
H7	C2	H8	106.592	H9	C3	H10	108.149
H9	C3	H11	107.929	H10	C3	H11	107.882

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.082
2	C	-0.119
3	C	-0.255
4	Cl	-0.193
5	H	0.114
6	H	0.104
7	H	0.079
8	H	0.089
9	H	0.086
10	H	0.100
11	H	0.076

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

	x	y	z	Total
	-1.697	1.271	0.284	2.139
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.869	0.219	0.139
y	0.219	-31.953	0.428
z	0.139	0.428	-32.766

Traceless
	x	y	z
x	-2.510	0.219	0.139
y	0.219	1.865	0.428
z	0.139	0.428	0.645

Polar
3z²-r²	1.291
x²-y²	-2.917
xy	0.219
xz	0.139
yz	0.428

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

	x	y	z
x	8.660	-0.463	-0.076
y	-0.463	7.369	0.118
z	-0.076	0.118	6.381

<r²> (average value of r²) Å²

<r²>	131.830
(<r²>)^1/2	11.482

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

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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