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	hartrees
Energy at 0K	-578.835216
Energy at 298.15K	-578.842803
HF Energy	-578.835216
Nuclear repulsion energy	165.448000

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'	3121	3121	28.02	55.77	0.39	0.56
2	A'	3098	3098	34.90	87.29	0.74	0.85
3	A'	3076	3076	0.36	147.62	0.39	0.56
4	A'	3027	3027	26.93	348.61	0.02	0.04
5	A'	1516	1516	6.05	0.90	0.75	0.86
6	A'	1500	1500	8.91	7.13	0.74	0.85
7	A'	1423	1423	4.30	0.67	0.35	0.52
8	A'	1277	1277	29.66	5.34	0.48	0.65
9	A'	1185	1185	18.81	1.65	0.69	0.82
10	A'	1075	1075	13.00	4.35	0.19	0.33
11	A'	884	884	11.44	7.27	0.46	0.63
12	A'	604	604	32.71	17.50	0.17	0.29
13	A'	405	405	2.42	1.93	0.07	0.14
14	A'	321	321	1.89	1.53	0.44	0.61
15	A'	258	258	0.16	0.05	0.46	0.63
16	A"	3115	3115	13.74	37.66	0.75	0.86
17	A"	3089	3089	3.11	15.20	0.75	0.86
18	A"	3022	3022	12.45	7.48	0.75	0.86
19	A"	1496	1496	0.14	7.30	0.75	0.86
20	A"	1488	1488	2.12	2.74	0.75	0.86
21	A"	1407	1407	8.49	0.29	0.75	0.86
22	A"	1361	1361	2.23	1.88	0.75	0.86
23	A"	1144	1144	2.98	2.45	0.75	0.86
24	A"	946	946	0.32	0.76	0.75	0.86
25	A"	935	935	0.71	0.23	0.75	0.86
26	A"	308	308	1.78	1.13	0.75	0.86
27	A"	234	234	0.03	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.899	1.017	0.000
C2	0.576	-0.071	0.000
C3	0.576	-0.900	1.272
C4	0.576	-0.900	-1.272
H5	1.410	0.630	0.000
H6	1.481	-1.514	1.301
H7	1.481	-1.514	-1.301
H8	0.560	-0.264	2.157
H9	0.560	-0.264	-2.157
H10	-0.291	-1.562	1.301
H11	-0.291	-1.562	-1.301

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8328	2.7327	2.7327	2.3410	3.7102	3.7102	2.9016	2.9016	2.9512	2.9512
C2	1.8328		1.5180	1.5180	1.0892	2.1438	2.1438	2.1653	2.1653	2.1602	2.1602
C3	2.7327	1.5180		2.5432	2.1570	1.0942	2.7959	1.0899	3.4867	1.0913	2.7942
C4	2.7327	1.5180	2.5432		2.1570	2.7959	1.0942	3.4867	1.0899	2.7942	1.0913
H5	2.3410	1.0892	2.1570	2.1570		2.5091	2.5091	2.4846	2.4846	3.0641	3.0641
H6	3.7102	2.1438	1.0942	2.7959	2.5091		2.6029	1.7730	3.7908	1.7734	3.1491
H7	3.7102	2.1438	2.7959	1.0942	2.5091	2.6029		3.7908	1.7730	3.1491	1.7734
H8	2.9016	2.1653	1.0899	3.4867	2.4846	1.7730	3.7908		4.3132	1.7719	3.7896
H9	2.9016	2.1653	3.4867	1.0899	2.4846	3.7908	1.7730	4.3132		3.7896	1.7719
H10	2.9512	2.1602	1.0913	2.7942	3.0641	1.7734	3.1491	1.7719	3.7896		2.6017
H11	2.9512	2.1602	2.7942	1.0913	3.0641	3.1491	1.7734	3.7896	1.7719	2.6017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.917	Cl1	C2	C4	108.917
Cl1	C3	H5	55.718	C2	C3	H6	109.228
C2	C3	H8	111.194	C2	C3	H10	110.702
C2	C4	H7	109.228	C2	C4	H9	111.194
C2	C4	H11	110.702	C3	C2	C4	113.790
C3	C2	H5	110.577	C4	C2	H5	110.577
H6	C3	H8	108.534	H6	C3	H10	108.469
H7	C4	H9	108.534	H7	C4	H11	108.469
H8	C3	H10	108.647	H9	C4	H11	108.647

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

using model chemistry: TPSSh/daug-cc-pVTZ

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	-1.320
2	C	0.985
3	C	-0.423
4	C	-0.423
5	H	0.299
6	H	0.096
7	H	0.096
8	H	0.147
9	H	0.147
10	H	0.198
11	H	0.198

	x	y	z	Total
	1.800	-1.484	0.000	2.333
CHELPG
AIM
ESP

	x	y	z
x	8.100	-1.139	0.000
y	-1.139	8.332	0.000
z	0.000	0.000	8.146

<r²>	120.441
(<r²>)^1/2	10.975

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

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

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