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	hartrees
Energy at 0K	-577.225912
Energy at 298.15K	-577.233854
HF Energy	-577.225912
Nuclear repulsion energy	165.967891

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'	3273	2974	54.56	41.05	0.04	0.07
2	A'	3250	2953	23.67	99.06	0.71	0.83
3	A'	3233	2937	24.70	164.57	0.64	0.78
4	A'	3172	2882	31.97	253.03	0.03	0.05
5	A'	1623	1474	6.16	1.49	0.75	0.86
6	A'	1610	1462	6.69	13.84	0.75	0.86
7	A'	1548	1406	4.28	1.27	0.51	0.67
8	A'	1409	1281	51.47	7.59	0.73	0.84
9	A'	1284	1167	17.65	1.29	0.50	0.67
10	A'	1175	1068	17.04	4.46	0.43	0.61
11	A'	949	862	15.49	10.37	0.54	0.70
12	A'	659	599	52.25	20.53	0.29	0.45
13	A'	450	409	3.08	1.66	0.20	0.34
14	A'	361	328	2.19	1.44	0.68	0.81
15	A'	290	263	0.09	0.05	0.67	0.80
16	A"	3256	2958	21.05	46.00	0.75	0.86
17	A"	3231	2935	4.28	13.57	0.75	0.86
18	A"	3165	2876	15.14	2.25	0.75	0.86
19	A"	1603	1457	0.70	13.74	0.75	0.86
20	A"	1598	1452	1.36	5.67	0.75	0.86
21	A"	1538	1397	7.19	0.25	0.75	0.86
22	A"	1475	1340	1.15	3.16	0.75	0.86
23	A"	1228	1116	1.70	4.21	0.75	0.86
24	A"	1026	932	0.00	3.06	0.75	0.86
25	A"	1017	924	1.06	0.02	0.75	0.86
26	A"	346	314	1.68	1.21	0.75	0.86
27	A"	257	233	0.07	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.889	1.020	0.000
C2	0.569	-0.071	0.000
C3	0.569	-0.903	1.270
C4	0.569	-0.903	-1.270
H5	1.405	0.612	0.000
H6	1.464	-1.520	1.295
H7	1.464	-1.520	-1.295
H8	0.563	-0.272	2.151
H9	0.563	-0.272	-2.151
H10	-0.298	-1.553	1.306
H11	-0.298	-1.553	-1.306

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8211	2.7274	2.7274	2.3301	3.6963	3.6963	2.8991	2.8991	2.9458	2.9458
C2	1.8211		1.5184	1.5184	1.0799	2.1389	2.1389	2.1600	2.1600	2.1573	2.1573
C3	2.7274	1.5184		2.5408	2.1467	1.0870	2.7856	1.0831	3.4788	1.0845	2.7953
C4	2.7274	1.5184	2.5408		2.1467	2.7856	1.0870	3.4788	1.0831	2.7953	1.0845
H5	2.3301	1.0799	2.1467	2.1467		2.4947	2.4947	2.4729	2.4729	3.0489	3.0489
H6	3.6963	2.1389	1.0870	2.7856	2.4947		2.5891	1.7609	3.7732	1.7624	3.1417
H7	3.6963	2.1389	2.7856	1.0870	2.4947	2.5891		3.7732	1.7609	3.1417	1.7624
H8	2.8991	2.1600	1.0831	3.4788	2.4729	1.7609	3.7732		4.3013	1.7598	3.7860
H9	2.8991	2.1600	3.4788	1.0831	2.4729	3.7732	1.7609	4.3013		3.7860	1.7598
H10	2.9458	2.1573	1.0845	2.7953	3.0489	1.7624	3.1417	1.7598	3.7860		2.6124
H11	2.9458	2.1573	2.7953	1.0845	3.0489	3.1417	1.7624	3.7860	1.7598	2.6124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.173	Cl1	C2	C4	109.173
Cl1	C3	H5	55.589	C2	C3	H6	109.236
C2	C3	H8	111.151	C2	C3	H10	110.850
C2	C4	H7	109.236	C2	C4	H9	111.151
C2	C4	H11	110.850	C3	C2	C4	113.572
C3	C2	H5	110.272	C4	C2	H5	110.272
H6	C3	H8	108.469	H6	C3	H10	108.510
H7	C4	H9	108.469	H7	C4	H11	108.510
H8	C3	H10	108.554	H9	C4	H11	108.554

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

using model chemistry: HF/6-311G**

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	-0.169
2	C	-0.232
3	C	-0.198
4	C	-0.198
5	H	0.150
6	H	0.095
7	H	0.095
8	H	0.119
9	H	0.119
10	H	0.110
11	H	0.110

	x	y	z	Total
	2.016	-1.701	0.000	2.637
CHELPG
AIM
ESP

	x	y	z
x	6.687	-1.348	0.000
y	-1.348	6.605	0.000
z	0.000	0.000	6.104

<r²>	120.255
(<r²>)^1/2	10.966

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

using model chemistry: HF/6-311G**

States and conformations

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