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	hartrees
Energy at 0K	-578.717708
Energy at 298.15K	-578.725309
HF Energy	-578.717708
Nuclear repulsion energy	164.189668

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'	3091	3091	30.65	63.65	0.48	0.65
2	A'	3065	3065	44.48	96.15	0.74	0.85
3	A'	3037	3037	1.70	142.12	0.37	0.54
4	A'	2984	2984	30.74	370.47	0.02	0.03
5	A'	1458	1458	6.22	0.66	0.75	0.86
6	A'	1440	1440	7.57	6.93	0.73	0.85
7	A'	1372	1372	5.34	1.14	0.39	0.56
8	A'	1236	1236	29.76	5.83	0.52	0.68
9	A'	1150	1150	20.25	2.18	0.72	0.83
10	A'	1042	1042	13.67	4.63	0.20	0.34
11	A'	872	872	11.75	7.05	0.48	0.65
12	A'	575	575	35.15	18.22	0.19	0.32
13	A'	418	418	2.87	2.27	0.07	0.14
14	A'	335	335	3.22	2.28	0.41	0.58
15	A'	266	266	0.20	0.06	0.43	0.60
16	A"	3087	3087	16.47	39.93	0.75	0.86
17	A"	3057	3057	3.32	16.07	0.75	0.86
18	A"	2978	2978	15.73	9.08	0.75	0.86
19	A"	1435	1435	0.09	7.79	0.75	0.86
20	A"	1427	1427	1.53	2.38	0.75	0.86
21	A"	1359	1359	11.68	0.24	0.75	0.86
22	A"	1316	1316	1.40	1.97	0.75	0.86
23	A"	1125	1125	3.59	2.22	0.75	0.86
24	A"	923	923	0.47	0.48	0.75	0.86
25	A"	916	916	0.57	0.24	0.75	0.86
26	A"	319	319	1.63	1.20	0.75	0.86
27	A"	232	232	0.04	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.908	1.027	0.000
C2	0.582	-0.077	0.000
C3	0.582	-0.907	1.277
C4	0.582	-0.907	-1.277
H5	1.423	0.632	0.000
H6	1.496	-1.526	1.303
H7	1.496	-1.526	-1.303
H8	0.569	-0.266	2.170
H9	0.569	-0.266	-2.170
H10	-0.293	-1.575	1.307
H11	-0.293	-1.575	-1.307

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8541	2.7550	2.7550	2.3649	3.7409	3.7409	2.9257	2.9257	2.9757	2.9757
C2	1.8541		1.5231	1.5231	1.1002	2.1527	2.1527	2.1780	2.1780	2.1722	2.1722
C3	2.7550	1.5231		2.5535	2.1696	1.1041	2.8060	1.0995	3.5057	1.1012	2.8083
C4	2.7550	1.5231	2.5535		2.1696	2.8060	1.1041	3.5057	1.0995	2.8083	1.1012
H5	2.3649	1.1002	2.1696	2.1696		2.5221	2.5221	2.4989	2.4989	3.0863	3.0863
H6	3.7409	2.1527	1.1041	2.8060	2.5221		2.6061	1.7886	3.8090	1.7896	3.1645
H7	3.7409	2.1527	2.8060	1.1041	2.5221	2.6061		3.8090	1.7886	3.1645	1.7896
H8	2.9257	2.1780	1.0995	3.5057	2.4989	1.7886	3.8090		4.3395	1.7893	3.8136
H9	2.9257	2.1780	3.5057	1.0995	2.4989	3.8090	1.7886	4.3395		3.8136	1.7893
H10	2.9757	2.1722	1.1012	2.8083	3.0863	1.7896	3.1645	1.7893	3.8136		2.6136
H11	2.9757	2.1722	2.8083	1.1012	3.0863	3.1645	1.7896	3.8136	1.7893	2.6136

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.933	Cl1	C2	C4	108.933
Cl1	C3	H5	55.886	C2	C3	H6	109.008
C2	C3	H8	111.273	C2	C3	H10	110.708
C2	C4	H7	109.008	C2	C4	H9	111.273
C2	C4	H11	110.708	C3	C2	C4	113.916
C3	C2	H5	110.562	C4	C2	H5	110.562
H6	C3	H8	108.514	H6	C3	H10	108.480
H7	C4	H9	108.514	H7	C4	H11	108.480
H8	C3	H10	108.789	H9	C4	H11	108.789

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

using model chemistry: B97D3/aug-cc-pVDZ

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	-0.175
2	C	-0.285
3	C	0.883
4	C	0.883
5	H	-0.306
6	H	-0.161
7	H	-0.161
8	H	-0.201
9	H	-0.201
10	H	-0.139
11	H	-0.139

	x	y	z	Total
	1.829	-1.525	0.000	2.381
CHELPG
AIM
ESP

	x	y	z
x	8.342	-1.227	0.000
y	-1.227	8.594	0.000
z	0.000	0.000	8.338

<r²>	122.099
(<r²>)^1/2	11.050

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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