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	hartrees
Energy at 0K	-578.764642
Energy at 298.15K	-578.772249
HF Energy	-578.764642
Nuclear repulsion energy	164.885657

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'	3079	3032	29.05	61.95	0.43	0.60
2	A'	3055	3008	38.66	94.73	0.74	0.85
3	A'	3029	2982	0.83	145.22	0.38	0.55
4	A'	2984	2938	28.98	369.63	0.02	0.04
5	A'	1479	1457	6.43	0.81	0.75	0.86
6	A'	1463	1441	8.63	6.99	0.74	0.85
7	A'	1391	1370	4.85	0.96	0.30	0.47
8	A'	1252	1233	29.16	5.81	0.48	0.65
9	A'	1160	1142	18.92	1.86	0.73	0.84
10	A'	1056	1040	13.76	4.66	0.20	0.34
11	A'	866	853	11.76	6.71	0.48	0.64
12	A'	577	568	33.51	17.66	0.18	0.30
13	A'	415	409	2.91	2.35	0.07	0.13
14	A'	332	327	3.03	2.16	0.39	0.56
15	A'	264	260	0.20	0.06	0.41	0.58
16	A"	3074	3027	15.29	39.57	0.75	0.86
17	A"	3047	3000	3.15	15.82	0.75	0.86
18	A"	2979	2933	14.10	9.11	0.75	0.86
19	A"	1458	1436	0.14	7.33	0.75	0.86
20	A"	1450	1428	2.04	2.66	0.75	0.86
21	A"	1374	1353	10.03	0.48	0.75	0.86
22	A"	1335	1314	2.45	1.70	0.75	0.86
23	A"	1122	1105	3.82	2.08	0.75	0.86
24	A"	932	918	0.94	0.49	0.75	0.86
25	A"	926	912	0.24	0.33	0.75	0.86
26	A"	316	311	1.59	1.16	0.75	0.86
27	A"	236	232	0.03	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.902	1.025	0.000
C2	0.578	-0.076	0.000
C3	0.578	-0.906	1.272
C4	0.578	-0.906	-1.272
H5	1.415	0.626	0.000
H6	1.484	-1.523	1.299
H7	1.484	-1.523	-1.299
H8	0.564	-0.271	2.161
H9	0.564	-0.271	-2.161
H10	-0.292	-1.569	1.301
H11	-0.292	-1.569	-1.301

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8448	2.7455	2.7455	2.3514	3.7253	3.7253	2.9155	2.9155	2.9653	2.9653
C2	1.8448		1.5188	1.5188	1.0924	2.1459	2.1459	2.1699	2.1699	2.1631	2.1631
C3	2.7455	1.5188		2.5438	2.1601	1.0968	2.7953	1.0924	3.4911	1.0940	2.7959
C4	2.7455	1.5188	2.5438		2.1601	2.7953	1.0968	3.4911	1.0924	2.7959	1.0940
H5	2.3514	1.0924	2.1601	2.1601		2.5128	2.5128	2.4901	2.4901	3.0699	3.0699
H6	3.7253	2.1459	1.0968	2.7953	2.5128		2.5987	1.7767	3.7932	1.7765	3.1495
H7	3.7253	2.1459	2.7953	1.0968	2.5128	2.5987		3.7932	1.7767	3.1495	1.7765
H8	2.9155	2.1699	1.0924	3.4911	2.4901	1.7767	3.7932		4.3220	1.7760	3.7950
H9	2.9155	2.1699	3.4911	1.0924	2.4901	3.7932	1.7767	4.3220		3.7950	1.7760
H10	2.9653	2.1631	1.0940	2.7959	3.0699	1.7765	3.1495	1.7760	3.7950		2.6025
H11	2.9653	2.1631	2.7959	1.0940	3.0699	3.1495	1.7765	3.7950	1.7760	2.6025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.033	Cl1	C2	C4	109.033
Cl1	C3	H5	55.754	C2	C3	H6	109.187
C2	C3	H8	111.355	C2	C3	H10	110.708
C2	C4	H7	109.187	C2	C4	H9	111.355
C2	C4	H11	110.708	C3	C2	C4	113.737
C3	C2	H5	110.567	C4	C2	H5	110.567
H6	C3	H8	108.506	H6	C3	H10	108.369
H7	C4	H9	108.506	H7	C4	H11	108.369
H8	C3	H10	108.641	H9	C4	H11	108.641

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

using model chemistry: B97D3/aug-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	-0.465
2	C	0.452
3	C	-0.541
4	C	-0.541
5	H	0.124
6	H	0.142
7	H	0.142
8	H	0.177
9	H	0.177
10	H	0.166
11	H	0.166

	x	y	z	Total
	1.790	-1.494	0.000	2.331
CHELPG
AIM
ESP

	x	y	z
x	8.312	-1.180	0.000
y	-1.180	8.587	0.000
z	0.000	0.000	8.365

<r²>	121.255
(<r²>)^1/2	11.012

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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