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	hartrees
Energy at 0K	-578.482644
Energy at 298.15K	-578.490342
HF Energy	-578.277481
Nuclear repulsion energy	165.007719

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'	3157	3157	23.62	57.35	0.43	0.60
2	A'	3135	3135	37.31	86.59	0.69	0.82
3	A'	3113	3113	0.47	133.55	0.42	0.60
4	A'	3052	3052	23.15	345.84	0.01	0.02
5	A'	1495	1495	7.03	0.54	0.75	0.86
6	A'	1480	1480	8.31	7.14	0.74	0.85
7	A'	1408	1408	6.06	0.60	0.55	0.71
8	A'	1274	1274	32.18	5.82	0.51	0.67
9	A'	1182	1182	17.06	1.93	0.63	0.78
10	A'	1070	1070	13.72	4.64	0.19	0.32
11	A'	903	903	10.64	7.64	0.46	0.63
12	A'	616	616	31.15	19.06	0.17	0.29
13	A'	423	423	2.10	1.97	0.07	0.12
14	A'	339	339	1.91	1.69	0.41	0.58
15	A'	270	270	0.14	0.06	0.45	0.62
16	A"	3154	3154	13.29	37.07	0.75	0.86
17	A"	3126	3126	1.57	13.45	0.75	0.86
18	A"	3048	3048	12.12	4.91	0.75	0.86
19	A"	1474	1474	0.11	7.87	0.75	0.86
20	A"	1468	1468	2.06	2.07	0.75	0.86
21	A"	1397	1397	12.49	0.02	0.75	0.86
22	A"	1351	1351	0.50	1.92	0.75	0.86
23	A"	1157	1157	2.23	2.80	0.75	0.86
24	A"	949	949	0.06	0.72	0.75	0.86
25	A"	932	932	0.88	0.19	0.75	0.86
26	A"	324	324	1.60	1.15	0.75	0.86
27	A"	236	236	0.03	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.902	1.019	0.000
C2	0.578	-0.070	0.000
C3	0.578	-0.902	1.272
C4	0.578	-0.902	-1.272
H5	1.419	0.632	0.000
H6	1.487	-1.521	1.299
H7	1.487	-1.521	-1.299
H8	0.565	-0.265	2.163
H9	0.565	-0.265	-2.163
H10	-0.296	-1.564	1.301
H11	-0.296	-1.564	-1.301

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8381	2.7391	2.7391	2.3536	3.7211	3.7211	2.9119	2.9119	2.9551	2.9551
C2	1.8381		1.5203	1.5203	1.0956	2.1490	2.1490	2.1719	2.1719	2.1652	2.1652
C3	2.7391	1.5203		2.5448	2.1633	1.0994	2.7968	1.0954	3.4942	1.0971	2.7970
C4	2.7391	1.5203	2.5448		2.1633	2.7968	1.0994	3.4942	1.0954	2.7970	1.0971
H5	2.3536	1.0956	2.1633	2.1633		2.5155	2.5155	2.4927	2.4927	3.0752	3.0752
H6	3.7211	2.1490	1.0994	2.7968	2.5155		2.5987	1.7816	3.7970	1.7832	3.1527
H7	3.7211	2.1490	2.7968	1.0994	2.5155	2.5987		3.7970	1.7816	3.1527	1.7832
H8	2.9119	2.1719	1.0954	3.4942	2.4927	1.7816	3.7970		4.3263	1.7814	3.7983
H9	2.9119	2.1719	3.4942	1.0954	2.4927	3.7970	1.7816	4.3263		3.7983	1.7814
H10	2.9551	2.1652	1.0971	2.7970	3.0752	1.7832	3.1527	1.7814	3.7983		2.6013
H11	2.9551	2.1652	2.7970	1.0971	3.0752	3.1527	1.7832	3.7983	1.7814	2.6013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.924	Cl1	C2	C4	108.924
Cl1	C3	H5	55.907	C2	C3	H6	109.179
C2	C3	H8	111.230	C2	C3	H10	110.594
C2	C4	H7	109.179	C2	C4	H9	111.230
C2	C4	H11	110.594	C3	C2	C4	113.643
C3	C2	H5	110.532	C4	C2	H5	110.532
H6	C3	H8	108.536	H6	C3	H10	108.555
H7	C4	H9	108.536	H7	C4	H11	108.555
H8	C3	H10	108.682	H9	C4	H11	108.682

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

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

using model chemistry: B2PLYP=FULL/daug-cc-pVDZ

States and conformations

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