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	hartrees
Energy at 0K	-577.245406
Energy at 298.15K	-577.253337
HF Energy	-577.245406
Nuclear repulsion energy	166.433904

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'	3263	2958	49.62	43.05	0.09	0.16
2	A'	3241	2938	29.93	86.15	0.71	0.83
3	A'	3224	2923	15.97	152.59	0.56	0.71
4	A'	3169	2873	33.14	286.95	0.02	0.04
5	A'	1623	1471	6.08	0.79	0.74	0.85
6	A'	1610	1459	7.41	9.55	0.75	0.86
7	A'	1548	1403	4.24	0.57	0.66	0.79
8	A'	1404	1273	41.66	5.21	0.71	0.83
9	A'	1285	1165	15.83	1.42	0.36	0.53
10	A'	1174	1064	14.11	3.28	0.34	0.51
11	A'	948	859	14.34	10.01	0.45	0.62
12	A'	664	602	43.16	17.54	0.26	0.41
13	A'	451	408	2.72	1.63	0.11	0.20
14	A'	360	326	1.99	1.27	0.55	0.71
15	A'	288	261	0.12	0.06	0.73	0.85
16	A"	3249	2945	20.94	40.72	0.75	0.86
17	A"	3224	2922	4.07	11.21	0.75	0.86
18	A"	3162	2866	15.69	2.69	0.75	0.86
19	A"	1604	1454	0.42	8.76	0.75	0.86
20	A"	1599	1449	2.04	3.89	0.75	0.86
21	A"	1536	1392	6.62	0.02	0.75	0.86
22	A"	1479	1341	0.76	2.91	0.75	0.86
23	A"	1226	1111	1.96	3.46	0.75	0.86
24	A"	1027	930	0.05	2.27	0.75	0.86
25	A"	1016	921	0.75	0.08	0.75	0.86
26	A"	346	314	1.81	1.18	0.75	0.86
27	A"	256	232	0.02	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.881	1.021	0.000
C2	0.564	-0.071	0.000
C3	0.564	-0.903	1.268
C4	0.564	-0.903	-1.268
H5	1.405	0.604	0.000
H6	1.454	-1.523	1.291
H7	1.454	-1.523	-1.291
H8	0.562	-0.274	2.147
H9	0.562	-0.274	-2.147
H10	-0.304	-1.548	1.304
H11	-0.304	-1.548	-1.304

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8108	2.7195	2.7195	2.3237	3.6861	3.6861	2.8926	2.8926	2.9383	2.9383
C2	1.8108		1.5165	1.5165	1.0784	2.1370	2.1370	2.1566	2.1566	2.1538	2.1538
C3	2.7195	1.5165		2.5353	2.1416	1.0849	2.7786	1.0811	3.4721	1.0825	2.7902
C4	2.7195	1.5165	2.5353		2.1416	2.7786	1.0849	3.4721	1.0811	2.7902	1.0825
H5	2.3237	1.0784	2.1416	2.1416		2.4885	2.4885	2.4684	2.4684	3.0425	3.0425
H6	3.6861	2.1370	1.0849	2.7786	2.4885		2.5811	1.7576	3.7646	1.7586	3.1346
H7	3.6861	2.1370	2.7786	1.0849	2.4885	2.5811		3.7646	1.7576	3.1346	1.7586
H8	2.8926	2.1566	1.0811	3.4721	2.4684	1.7576	3.7646		4.2940	1.7560	3.7795
H9	2.8926	2.1566	3.4721	1.0811	2.4684	3.7646	1.7576	4.2940		3.7795	1.7560
H10	2.9383	2.1538	1.0825	2.7902	3.0425	1.7586	3.1346	1.7560	3.7795		2.6085
H11	2.9383	2.1538	2.7902	1.0825	3.0425	3.1346	1.7586	3.7795	1.7560	2.6085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.318	Cl1	C2	C4	109.318
Cl1	C3	H5	55.591	C2	C3	H6	109.347
C2	C3	H8	111.139	C2	C3	H10	110.822
C2	C4	H7	109.347	C2	C4	H9	111.139
C2	C4	H11	110.822	C3	C2	C4	113.419
C3	C2	H5	110.090	C4	C2	H5	110.090
H6	C3	H8	108.484	H6	C3	H10	108.465
H7	C4	H9	108.484	H7	C4	H11	108.465
H8	C3	H10	108.512	H9	C4	H11	108.512

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

using model chemistry: HF/Def2TZVPP

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	-0.227
2	C	0.160
3	C	-0.179
4	C	-0.179
5	H	0.043
6	H	0.051
7	H	0.051
8	H	0.076
9	H	0.076
10	H	0.063
11	H	0.063

	x	y	z	Total
	1.846	-1.533	0.000	2.399
CHELPG
AIM
ESP

	x	y	z
x	7.107	-1.114	0.000
y	-1.114	7.187	0.000
z	0.000	0.000	6.846

<r²>	119.492
(<r²>)^1/2	10.931

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

using model chemistry: HF/Def2TZVPP

States and conformations

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