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	hartrees
Energy at 0K	-578.582070
Energy at 298.15K	-578.589802
HF Energy	-578.322277
Nuclear repulsion energy	166.112882

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'	3151	3012	24.70	55.96	0.40	0.57
2	A'	3131	2992	34.18	84.19	0.72	0.84
3	A'	3108	2971	0.40	140.90	0.46	0.63
4	A'	3060	2925	21.87	293.04	0.02	0.03
5	A'	1523	1456	7.11	1.16	0.75	0.86
6	A'	1509	1442	8.43	10.28	0.75	0.85
7	A'	1433	1369	5.77	0.56	0.75	0.86
8	A'	1298	1241	29.51	5.70	0.71	0.83
9	A'	1198	1145	15.96	1.35	0.55	0.71
10	A'	1090	1042	13.29	3.85	0.39	0.56
11	A'	904	864	10.43	7.36	0.50	0.67
12	A'	628	600	27.45	14.40	0.24	0.39
13	A'	423	405	1.98	1.44	0.14	0.24
14	A'	338	323	1.66	1.46	0.57	0.72
15	A'	273	261	0.15	0.06	0.70	0.82
16	A"	3146	3007	13.08	40.51	0.75	0.86
17	A"	3122	2984	1.77	13.06	0.75	0.86
18	A"	3055	2920	11.13	3.74	0.75	0.86
19	A"	1503	1436	0.18	11.32	0.75	0.86
20	A"	1497	1430	2.40	3.01	0.75	0.86
21	A"	1418	1355	10.74	0.53	0.75	0.86
22	A"	1376	1315	1.25	2.14	0.75	0.86
23	A"	1160	1109	2.72	2.57	0.75	0.86
24	A"	962	919	0.22	1.11	0.75	0.86
25	A"	951	909	0.93	0.16	0.75	0.86
26	A"	323	309	1.61	1.39	0.75	0.86
27	A"	244	233	0.02	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.891	1.017	0.000
C2	0.571	-0.069	0.000
C3	0.571	-0.900	1.265
C4	0.571	-0.900	-1.265
H5	1.410	0.619	0.000
H6	1.468	-1.519	1.292
H7	1.468	-1.519	-1.292
H8	0.559	-0.270	2.150
H9	0.559	-0.270	-2.150
H10	-0.299	-1.552	1.293
H11	-0.299	-1.552	-1.293

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8216	2.7229	2.7229	2.3358	3.6969	3.6969	2.8953	2.8953	2.9364	2.9364
C2	1.8216		1.5138	1.5138	1.0852	2.1395	2.1395	2.1594	2.1594	2.1516	2.1516
C3	2.7229	1.5138		2.5302	2.1480	1.0899	2.7798	1.0861	3.4726	1.0877	2.7795
C4	2.7229	1.5138	2.5302		2.1480	2.7798	1.0899	3.4726	1.0861	2.7795	1.0877
H5	2.3358	1.0852	2.1480	2.1480		2.4994	2.4994	2.4776	2.4776	3.0511	3.0511
H6	3.6969	2.1395	1.0899	2.7798	2.4994		2.5846	1.7666	3.7728	1.7670	3.1313
H7	3.6969	2.1395	2.7798	1.0899	2.4994	2.5846		3.7728	1.7666	3.1313	1.7670
H8	2.8953	2.1594	1.0861	3.4726	2.4776	1.7666	3.7728		4.2998	1.7646	3.7725
H9	2.8953	2.1594	3.4726	1.0861	2.4776	3.7728	1.7666	4.2998		3.7725	1.7646
H10	2.9364	2.1516	1.0877	2.7795	3.0511	1.7670	3.1313	1.7646	3.7725		2.5857
H11	2.9364	2.1516	2.7795	1.0877	3.0511	3.1313	1.7670	3.7725	1.7646	2.5857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.100	Cl1	C2	C4	109.100
Cl1	C3	H5	55.818	C2	C3	H6	109.433
C2	C3	H8	111.249	C2	C3	H10	110.526
C2	C4	H7	109.433	C2	C4	H9	111.249
C2	C4	H11	110.526	C3	C2	C4	113.382
C3	C2	H5	110.385	C4	C2	H5	110.385
H6	C3	H8	108.557	H6	C3	H10	108.471
H7	C4	H9	108.557	H7	C4	H11	108.471
H8	C3	H10	108.537	H9	C4	H11	108.537

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

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

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