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	hartrees
Energy at 0K	-578.553815
Energy at 298.15K	-578.561522
HF Energy	-578.317923
Nuclear repulsion energy	166.109634

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'	3152	3152	23.61	56.52	0.46	0.63
2	A'	3132	3132	34.82	87.22	0.73	0.85
3	A'	3105	3105	0.91	131.48	0.42	0.59
4	A'	3057	3057	21.33	303.91	0.01	0.02
5	A'	1519	1519	7.10	1.08	0.75	0.86
6	A'	1505	1505	8.70	9.80	0.74	0.85
7	A'	1431	1431	5.50	0.45	0.75	0.86
8	A'	1297	1297	29.12	5.25	0.71	0.83
9	A'	1194	1194	15.57	1.25	0.50	0.66
10	A'	1089	1089	12.41	3.68	0.39	0.56
11	A'	902	902	10.30	7.67	0.48	0.65
12	A'	629	629	27.43	14.56	0.25	0.40
13	A'	423	423	1.97	1.32	0.12	0.21
14	A'	338	338	1.56	1.33	0.59	0.74
15	A'	271	271	0.13	0.05	0.73	0.84
16	A"	3147	3147	12.93	39.22	0.75	0.86
17	A"	3124	3124	1.73	12.75	0.75	0.86
18	A"	3053	3053	11.93	3.33	0.75	0.86
19	A"	1499	1499	0.26	10.12	0.75	0.86
20	A"	1493	1493	2.47	3.38	0.75	0.86
21	A"	1416	1416	10.11	0.29	0.75	0.86
22	A"	1371	1371	1.33	2.55	0.75	0.86
23	A"	1157	1157	2.73	2.78	0.75	0.86
24	A"	960	960	0.21	1.28	0.75	0.86
25	A"	948	948	0.83	0.13	0.75	0.86
26	A"	324	324	1.59	1.33	0.75	0.86
27	A"	241	241	0.01	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.888	1.018	0.000
C2	0.569	-0.068	0.000
C3	0.569	-0.901	1.266
C4	0.569	-0.901	-1.266
H5	1.412	0.618	0.000
H6	1.466	-1.522	1.293
H7	1.466	-1.522	-1.293
H8	0.559	-0.271	2.152
H9	0.559	-0.271	-2.152
H10	-0.303	-1.553	1.295
H11	-0.303	-1.553	-1.295

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8172	2.7220	2.7220	2.3348	3.6962	3.6962	2.8959	2.8959	2.9373	2.9373
C2	1.8172		1.5159	1.5159	1.0870	2.1422	2.1422	2.1618	2.1618	2.1545	2.1545
C3	2.7220	1.5159		2.5326	2.1501	1.0909	2.7816	1.0872	3.4761	1.0888	2.7828
C4	2.7220	1.5159	2.5326		2.1501	2.7816	1.0909	3.4761	1.0872	2.7828	1.0888
H5	2.3348	1.0870	2.1501	2.1501		2.5008	2.5008	2.4803	2.4803	3.0547	3.0547
H6	3.6962	2.1422	1.0909	2.7816	2.5008		2.5852	1.7682	3.7755	1.7687	3.1342
H7	3.6962	2.1422	2.7816	1.0909	2.5008	2.5852		3.7755	1.7682	3.1342	1.7687
H8	2.8959	2.1618	1.0872	3.4761	2.4803	1.7682	3.7755		4.3044	1.7662	3.7772
H9	2.8959	2.1618	3.4761	1.0872	2.4803	3.7755	1.7682	4.3044		3.7772	1.7662
H10	2.9373	2.1545	1.0888	2.7828	3.0547	1.7687	3.1342	1.7662	3.7772		2.5897
H11	2.9373	2.1545	2.7828	1.0888	3.0547	3.1342	1.7687	3.7772	1.7662	2.5897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.171	Cl1	C2	C4	109.171
Cl1	C3	H5	55.790	C2	C3	H6	109.447
C2	C3	H8	111.231	C2	C3	H10	110.549
C2	C4	H7	109.447	C2	C4	H9	111.231
C2	C4	H11	110.549	C3	C2	C4	113.304
C3	C2	H5	110.304	C4	C2	H5	110.304
H6	C3	H8	108.546	H6	C3	H10	108.472
H7	C4	H9	108.546	H7	C4	H11	108.472
H8	C3	H10	108.528	H9	C4	H11	108.528

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

using model chemistry: B2PLYP/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	-0.188
2	C	0.057
3	C	-0.241
4	C	-0.241
5	H	0.087
6	H	0.077
7	H	0.077
8	H	0.099
9	H	0.099
10	H	0.087
11	H	0.087

	x	y	z	Total
	1.665	-1.372	0.000	2.157
CHELPG
AIM
ESP

	x	y	z
x	7.415	-1.149	0.001
y	-1.149	7.543	-0.000
z	0.001	-0.000	7.279

<r²>	119.777
(<r²>)^1/2	10.944

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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