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	hartrees
Energy at 0K	-578.435754
Energy at 298.15K	-578.443321
HF Energy	-578.435754
Nuclear repulsion energy	165.277762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3059	3059	18.82	64.09	0.51	0.67
2	A'	3037	3037	30.84	102.16	0.74	0.85
3	A'	2998	2998	2.15	123.97	0.35	0.52
4	A'	2966	2966	21.31	346.56	0.01	0.03
5	A'	1455	1455	7.93	1.00	0.75	0.86
6	A'	1439	1439	11.08	6.93	0.74	0.85
7	A'	1365	1365	6.70	0.78	0.40	0.57
8	A'	1234	1234	26.26	4.73	0.56	0.72
9	A'	1142	1142	18.37	1.67	0.72	0.84
10	A'	1039	1039	15.11	4.42	0.21	0.35
11	A'	872	872	10.46	6.13	0.49	0.66
12	A'	603	603	26.85	14.49	0.18	0.30
13	A'	408	408	2.13	1.80	0.09	0.16
14	A'	326	326	1.96	1.61	0.47	0.64
15	A'	259	259	0.18	0.05	0.48	0.64
16	A"	3056	3056	11.47	39.85	0.75	0.86
17	A"	3031	3031	1.60	15.79	0.75	0.86
18	A"	2961	2961	11.44	7.89	0.75	0.86
19	A"	1434	1434	0.21	7.51	0.75	0.86
20	A"	1426	1426	2.67	2.65	0.75	0.86
21	A"	1349	1349	13.89	0.44	0.75	0.86
22	A"	1309	1309	1.70	1.64	0.75	0.86
23	A"	1118	1118	3.64	2.05	0.75	0.86
24	A"	918	918	0.30	0.50	0.75	0.86
25	A"	906	906	1.04	0.26	0.75	0.86
26	A"	312	312	1.44	1.20	0.75	0.86
27	A"	233	233	0.03	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.891	1.023	0.000
C2	0.570	-0.073	0.000
C3	0.570	-0.905	1.271
C4	0.570	-0.905	-1.271
H5	1.419	0.624	0.000
H6	1.477	-1.529	1.302
H7	1.477	-1.529	-1.302
H8	0.558	-0.270	2.166
H9	0.558	-0.270	-2.166
H10	-0.305	-1.567	1.303
H11	-0.305	-1.567	-1.303

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8264	2.7329	2.7329	2.3442	3.7164	3.7164	2.9089	2.9089	2.9585	2.9585
C2	1.8264		1.5195	1.5195	1.0983	2.1531	2.1531	2.1746	2.1746	2.1679	2.1679
C3	2.7329	1.5195		2.5427	2.1622	1.1008	2.7983	1.0968	3.4951	1.0985	2.7992
C4	2.7329	1.5195	2.5427		2.1622	2.7983	1.1008	3.4951	1.0968	2.7992	1.0985
H5	2.3442	1.0983	2.1622	2.1622		2.5165	2.5165	2.4961	2.4961	3.0784	3.0784
H6	3.7164	2.1531	1.1008	2.7983	2.5165		2.6031	1.7818	3.8012	1.7825	3.1564
H7	3.7164	2.1531	2.7983	1.1008	2.5165	2.6031		3.8012	1.7818	3.1564	1.7825
H8	2.9089	2.1746	1.0968	3.4951	2.4961	1.7818	3.8012		4.3312	1.7811	3.8031
H9	2.9089	2.1746	3.4951	1.0968	2.4961	3.8012	1.7818	4.3312		3.8031	1.7811
H10	2.9585	2.1679	1.0985	2.7992	3.0784	1.7825	3.1564	1.7811	3.8031		2.6069
H11	2.9585	2.1679	2.7992	1.0985	3.0784	3.1564	1.7825	3.8031	1.7811	2.6069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.184	Cl1	C2	C4	109.184
Cl1	C3	H5	55.767	C2	C3	H6	109.473
C2	C3	H8	111.419	C2	C3	H10	110.778
C2	C4	H7	109.473	C2	C4	H9	111.419
C2	C4	H11	110.778	C3	C2	C4	113.587
C3	C2	H5	110.335	C4	C2	H5	110.335
H6	C3	H8	108.349	H6	C3	H10	108.283
H7	C4	H9	108.349	H7	C4	H11	108.283
H8	C3	H10	108.453	H9	C4	H11	108.453

All results from a given calculation for CH₃CHClCH₃ (Propane, 2-chloro-)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	Cl	-0.280
2	C	-0.246
3	C	-0.210
4	C	-0.210
5	H	0.143
6	H	0.131
7	H	0.131
8	H	0.131
9	H	0.131
10	H	0.139
11	H	0.139

	x	y	z	Total
	1.706	-1.437	0.000	2.230
CHELPG
AIM
ESP

	x	y	z
x	8.178	-1.165	0.000
y	-1.165	8.478	0.000
z	0.000	0.000	8.306

<r²>	120.799
(<r²>)^1/2	10.991

All results from a given calculation for CH3CHClCH3 (Propane, 2-chloro-)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CHClCH₃ (Propane, 2-chloro-)