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	hartrees
Energy at 0K	-578.429583
Energy at 298.15K	-578.437168
HF Energy	-578.429583
Nuclear repulsion energy	164.655097

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'	3070	3035	21.56	65.65	0.50	0.67
2	A'	3047	3013	32.35	99.29	0.74	0.85
3	A'	3016	2982	2.07	147.13	0.41	0.58
4	A'	2973	2940	20.75	335.48	0.02	0.03
5	A'	1458	1442	8.55	1.92	0.73	0.85
6	A'	1443	1427	9.95	13.27	0.73	0.84
7	A'	1373	1358	8.19	1.49	0.52	0.69
8	A'	1242	1228	30.19	7.56	0.74	0.85
9	A'	1148	1135	20.26	1.16	0.73	0.84
10	A'	1045	1033	15.82	5.28	0.46	0.63
11	A'	874	864	10.95	6.79	0.64	0.78
12	A'	595	588	30.13	16.30	0.30	0.46
13	A'	410	406	2.56	1.29	0.16	0.27
14	A'	328	324	2.20	1.68	0.67	0.80
15	A'	265	262	0.20	0.05	0.70	0.82
16	A"	3066	3031	12.14	44.96	0.75	0.86
17	A"	3040	3006	2.25	15.95	0.75	0.86
18	A"	2968	2935	10.63	5.95	0.75	0.86
19	A"	1436	1420	0.29	15.33	0.75	0.86
20	A"	1429	1413	2.15	4.10	0.75	0.86
21	A"	1357	1342	16.12	1.77	0.75	0.86
22	A"	1315	1301	1.88	3.04	0.75	0.86
23	A"	1123	1110	4.26	3.29	0.75	0.86
24	A"	923	912	0.64	1.29	0.75	0.86
25	A"	914	904	0.93	0.20	0.75	0.86
26	A"	311	308	1.98	1.57	0.75	0.86
27	A"	237	234	0.03	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.903	1.026	0.000
C2	0.578	-0.076	0.000
C3	0.578	-0.906	1.272
C4	0.578	-0.906	-1.272
H5	1.422	0.627	0.000
H6	1.487	-1.528	1.304
H7	1.487	-1.528	-1.304
H8	0.565	-0.269	2.167
H9	0.565	-0.269	-2.167
H10	-0.296	-1.571	1.306
H11	-0.296	-1.571	-1.306

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8460	2.7464	2.7464	2.3588	3.7327	3.7327	2.9195	2.9195	2.9694	2.9694
C2	1.8460		1.5188	1.5188	1.0985	2.1527	2.1527	2.1751	2.1751	2.1689	2.1689
C3	2.7464	1.5188		2.5448	2.1632	1.1019	2.8023	1.0977	3.4974	1.0995	2.8024
C4	2.7464	1.5188	2.5448		2.1632	2.8023	1.1019	3.4974	1.0977	2.8024	1.0995
H5	2.3588	1.0985	2.1632	2.1632		2.5194	2.5194	2.4962	2.4962	3.0804	3.0804
H6	3.7327	2.1527	1.1019	2.8023	2.5194		2.6086	1.7829	3.8055	1.7840	3.1613
H7	3.7327	2.1527	2.8023	1.1019	2.5194	2.6086		3.8055	1.7829	3.1613	1.7840
H8	2.9195	2.1751	1.0977	3.4974	2.4962	1.7829	3.8055		4.3330	1.7829	3.8069
H9	2.9195	2.1751	3.4974	1.0977	2.4962	3.8055	1.7829	4.3330		3.8069	1.7829
H10	2.9694	2.1689	1.0995	2.8024	3.0804	1.7840	3.1613	1.7829	3.8069		2.6111
H11	2.9694	2.1689	2.8024	1.0995	3.0804	3.1613	1.7840	3.8069	1.7829	2.6111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.028	Cl1	C2	C4	109.028
Cl1	C3	H5	55.919	C2	C3	H6	109.423
C2	C3	H8	111.446	C2	C3	H10	110.844
C2	C4	H7	109.423	C2	C4	H9	111.446
C2	C4	H11	110.844	C3	C2	C4	113.807
C3	C2	H5	110.457	C4	C2	H5	110.457
H6	C3	H8	108.299	H6	C3	H10	108.265
H7	C4	H9	108.299	H7	C4	H11	108.265
H8	C3	H10	108.474	H9	C4	H11	108.474

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

using model chemistry: PBEPBE/TZVP

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	-0.147
2	C	-0.122
3	C	-0.347
4	C	-0.347
5	H	0.171
6	H	0.118
7	H	0.118
8	H	0.147
9	H	0.147
10	H	0.131
11	H	0.131

	x	y	z	Total
	1.744	-1.450	0.000	2.268
CHELPG
AIM
ESP

	x	y	z
x	7.473	-1.266	0.000
y	-1.266	7.559	0.000
z	0.000	0.000	7.219

<r²>	121.510
(<r²>)^1/2	11.023

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

using model chemistry: PBEPBE/TZVP

States and conformations

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