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	hartrees
Energy at 0K	-578.591326
Energy at 298.15K
HF Energy	-578.323743
Nuclear repulsion energy	166.098255

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'	3146	3018	22.00	54.70	0.41	0.58
2	A'	3126	2998	32.31	85.15	0.72	0.84
3	A'	3102	2975	0.27	130.40	0.41	0.58
4	A'	3055	2931	21.84	338.66	0.01	0.03
5	A'	1522	1460	7.21	0.59	0.75	0.86
6	A'	1508	1446	8.97	6.80	0.74	0.85
7	A'	1433	1374	5.51	0.40	0.53	0.70
8	A'	1295	1242	31.41	5.48	0.51	0.68
9	A'	1198	1149	16.84	1.76	0.65	0.79
10	A'	1090	1046	12.80	4.21	0.20	0.34
11	A'	903	867	10.63	7.19	0.46	0.63
12	A'	626	601	28.71	17.28	0.17	0.29
13	A'	424	406	2.03	1.89	0.07	0.13
14	A'	338	324	1.72	1.54	0.43	0.60
15	A'	270	259	0.13	0.05	0.52	0.68
16	A"	3142	3013	12.18	35.76	0.75	0.86
17	A"	3118	2990	1.56	12.70	0.75	0.86
18	A"	3051	2926	11.07	5.06	0.75	0.86
19	A"	1502	1440	0.07	7.58	0.75	0.86
20	A"	1495	1434	2.59	1.71	0.75	0.86
21	A"	1417	1359	10.98	0.07	0.75	0.86
22	A"	1375	1319	1.10	1.91	0.75	0.86
23	A"	1159	1112	2.54	2.49	0.75	0.86
24	A"	963	924	0.18	0.80	0.75	0.86
25	A"	950	911	0.86	0.22	0.75	0.86
26	A"	323	310	1.49	1.09	0.75	0.86
27	A"	239	229	0.02	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.891	1.017	0.000
C2	0.571	-0.070	0.000
C3	0.571	-0.900	1.265
C4	0.571	-0.900	-1.265
H5	1.411	0.619	0.000
H6	1.470	-1.517	1.293
H7	1.470	-1.517	-1.293
H8	0.558	-0.269	2.150
H9	0.558	-0.269	-2.150
H10	-0.298	-1.555	1.293
H11	-0.298	-1.555	-1.293

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8219	2.7229	2.7229	2.3358	3.6969	3.6969	2.8941	2.8941	2.9388	2.9388
C2	1.8219		1.5134	1.5134	1.0861	2.1386	2.1386	2.1592	2.1592	2.1522	2.1522
C3	2.7229	1.5134		2.5304	2.1481	1.0905	2.7804	1.0867	3.4730	1.0883	2.7801
C4	2.7229	1.5134	2.5304		2.1481	2.7804	1.0905	3.4730	1.0867	2.7801	1.0883
H5	2.3358	1.0861	2.1481	2.1481		2.4979	2.4979	2.4777	2.4777	3.0524	3.0524
H6	3.6969	2.1386	1.0905	2.7804	2.4979		2.5851	1.7676	3.7736	1.7682	3.1325
H7	3.6969	2.1386	2.7804	1.0905	2.4979	2.5851		3.7736	1.7676	3.1325	1.7682
H8	2.8941	2.1592	1.0867	3.4730	2.4777	1.7676	3.7736		4.2999	1.7658	3.7735
H9	2.8941	2.1592	3.4730	1.0867	2.4777	3.7736	1.7676	4.2999		3.7735	1.7658
H10	2.9388	2.1522	1.0883	2.7801	3.0524	1.7682	3.1325	1.7658	3.7735		2.5864
H11	2.9388	2.1522	2.7801	1.0883	3.0524	3.1325	1.7682	3.7735	1.7658	2.5864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.105	Cl1	C2	C4	109.105
Cl1	C3	H5	55.815	C2	C3	H6	109.360
C2	C3	H8	111.230	C2	C3	H10	110.573
C2	C4	H7	109.360	C2	C4	H9	111.230
C2	C4	H11	110.573	C3	C2	C4	113.448
C3	C2	H5	110.374	C4	C2	H5	110.374
H6	C3	H8	108.561	H6	C3	H10	108.492
H7	C4	H9	108.561	H7	C4	H11	108.492
H8	C3	H10	108.559	H9	C4	H11	108.559

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

using model chemistry: B2PLYP=FULLultrafine/aug-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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Number	Element	Mulliken
1	Cl	-0.380
2	C	0.316
3	C	-0.855
4	C	-0.855
5	H	0.223
6	H	0.237
7	H	0.237
8	H	0.278
9	H	0.278
10	H	0.260
11	H	0.260

	x	y	z	Total
	1.753	-1.445	0.000	2.272
CHELPG
AIM
ESP

	x	y	z
x	7.977	-1.103	-0.000
y	-1.103	8.196	0.000
z	-0.000	0.000	7.973

<r²>	119.886
(<r²>)^1/2	10.949

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

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