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	hartrees
Energy at 0K	-578.617832
Energy at 298.15K	-578.625543
HF Energy	-578.317944
Nuclear repulsion energy	166.205487

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	23.30	56.56	0.46	0.63
2	A'	3131	3131	34.66	86.76	0.73	0.84
3	A'	3105	3105	0.91	131.03	0.42	0.60
4	A'	3057	3057	21.21	303.34	0.01	0.02
5	A'	1519	1519	7.19	1.05	0.75	0.86
6	A'	1505	1505	8.69	9.79	0.74	0.85
7	A'	1432	1432	5.62	0.46	0.75	0.86
8	A'	1298	1298	29.08	5.24	0.71	0.83
9	A'	1195	1195	15.60	1.26	0.50	0.67
10	A'	1090	1090	12.45	3.67	0.39	0.56
11	A'	903	903	10.25	7.62	0.48	0.65
12	A'	631	631	27.26	14.50	0.25	0.40
13	A'	423	423	1.95	1.31	0.12	0.21
14	A'	338	338	1.55	1.32	0.59	0.74
15	A'	272	272	0.13	0.05	0.73	0.84
16	A"	3147	3147	12.85	39.17	0.75	0.86
17	A"	3123	3123	1.69	12.67	0.75	0.86
18	A"	3053	3053	11.85	3.30	0.75	0.86
19	A"	1499	1499	0.25	10.22	0.75	0.86
20	A"	1493	1493	2.49	3.25	0.75	0.86
21	A"	1417	1417	10.38	0.28	0.75	0.86
22	A"	1373	1373	1.23	2.53	0.75	0.86
23	A"	1158	1158	2.72	2.77	0.75	0.86
24	A"	961	961	0.21	1.27	0.75	0.86
25	A"	948	948	0.85	0.13	0.75	0.86
26	A"	324	324	1.59	1.32	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	1.017	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	0.617	0.000
H6	1.465	-1.522	1.292
H7	1.465	-1.522	-1.292
H8	0.558	-0.271	2.151
H9	0.558	-0.271	-2.151
H10	-0.303	-1.552	1.294
H11	-0.303	-1.552	-1.294

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8159	2.7204	2.7204	2.3335	3.6940	3.6940	2.8942	2.8942	2.9353	2.9353
C2	1.8159		1.5152	1.5152	1.0864	2.1412	2.1412	2.1605	2.1605	2.1533	2.1533
C3	2.7204	1.5152		2.5314	2.1489	1.0903	2.7801	1.0865	3.4743	1.0882	2.7816
C4	2.7204	1.5152	2.5314		2.1489	2.7801	1.0903	3.4743	1.0865	2.7816	1.0882
H5	2.3335	1.0864	2.1489	2.1489		2.4994	2.4994	2.4786	2.4786	3.0529	3.0529
H6	3.6940	2.1412	1.0903	2.7801	2.4994		2.5837	1.7673	3.7733	1.7678	3.1326
H7	3.6940	2.1412	2.7801	1.0903	2.4994	2.5837		3.7733	1.7673	3.1326	1.7678
H8	2.8942	2.1605	1.0865	3.4743	2.4786	1.7673	3.7733		4.3019	1.7653	3.7753
H9	2.8942	2.1605	3.4743	1.0865	2.4786	3.7733	1.7673	4.3019		3.7753	1.7653
H10	2.9353	2.1533	1.0882	2.7816	3.0529	1.7678	3.1326	1.7653	3.7753		2.5887
H11	2.9353	2.1533	2.7816	1.0882	3.0529	3.1326	1.7678	3.7753	1.7653	2.5887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.174	Cl1	C2	C4	109.174
Cl1	C3	H5	55.792	C2	C3	H6	109.450
C2	C3	H8	111.217	C2	C3	H10	110.537
C2	C4	H7	109.450	C2	C4	H9	111.217
C2	C4	H11	110.537	C3	C2	C4	113.307
C3	C2	H5	110.293	C4	C2	H5	110.293
H6	C3	H8	108.555	H6	C3	H10	108.480
H7	C4	H9	108.555	H7	C4	H11	108.480
H8	C3	H10	108.535	H9	C4	H11	108.535

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CH3CHClCH3 (Propane, 2-chloro-)

using model chemistry: B2PLYP=FULL/Def2TZVPP

States and conformations

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