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	hartrees
Energy at 0K	-578.770066
Energy at 298.15K	-578.777761
HF Energy	-578.770066
Nuclear repulsion energy	166.365097

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'	3165	3028	23.48	59.10	0.47	0.64
2	A'	3143	3008	34.47	91.78	0.72	0.84
3	A'	3118	2983	0.93	146.57	0.45	0.62
4	A'	3065	2933	20.07	312.24	0.01	0.03
5	A'	1508	1443	8.37	1.67	0.72	0.84
6	A'	1494	1430	9.71	12.81	0.73	0.85
7	A'	1424	1362	8.08	1.09	0.66	0.79
8	A'	1294	1238	33.73	7.23	0.74	0.85
9	A'	1190	1139	18.29	0.97	0.66	0.80
10	A'	1083	1036	15.89	4.76	0.44	0.61
11	A'	910	871	10.67	7.59	0.60	0.75
12	A'	631	604	31.49	16.18	0.30	0.46
13	A'	415	398	2.30	1.04	0.16	0.27
14	A'	332	318	1.43	1.28	0.68	0.81
15	A'	271	260	0.16	0.05	0.64	0.78
16	A"	3160	3024	12.60	42.59	0.75	0.86
17	A"	3136	3001	1.82	13.64	0.75	0.86
18	A"	3060	2929	11.28	3.30	0.75	0.86
19	A"	1487	1423	0.39	13.62	0.75	0.86
20	A"	1481	1417	2.03	4.52	0.75	0.86
21	A"	1410	1350	14.71	0.86	0.75	0.86
22	A"	1362	1303	0.99	3.21	0.75	0.86
23	A"	1163	1113	2.98	3.53	0.75	0.86
24	A"	956	915	0.16	1.84	0.75	0.86
25	A"	943	902	1.26	0.08	0.75	0.86
26	A"	318	304	2.06	1.39	0.75	0.86
27	A"	242	231	0.02	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.892	1.013	0.000
C2	0.571	-0.069	0.000
C3	0.571	-0.897	1.261
C4	0.571	-0.897	-1.261
H5	1.411	0.621	0.000
H6	1.470	-1.515	1.291
H7	1.470	-1.515	-1.291
H8	0.558	-0.267	2.148
H9	0.558	-0.267	-2.148
H10	-0.297	-1.553	1.290
H11	-0.297	-1.553	-1.290

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8202	2.7167	2.7167	2.3357	3.6927	3.6927	2.8904	2.8904	2.9330	2.9330
C2	1.8202		1.5086	1.5086	1.0871	2.1362	2.1362	2.1569	2.1569	2.1494	2.1494
C3	2.7167	1.5086		2.5227	2.1450	1.0910	2.7755	1.0872	3.4667	1.0888	2.7742
C4	2.7167	1.5086	2.5227		2.1450	2.7755	1.0910	3.4667	1.0872	2.7742	1.0888
H5	2.3357	1.0871	2.1450	2.1450		2.4969	2.4969	2.4759	2.4759	3.0511	3.0511
H6	3.6927	2.1362	1.0910	2.7755	2.4969		2.5818	1.7669	3.7699	1.7675	3.1285
H7	3.6927	2.1362	2.7755	1.0910	2.4969	2.5818		3.7699	1.7669	3.1285	1.7675
H8	2.8904	2.1569	1.0872	3.4667	2.4759	1.7669	3.7699		4.2954	1.7658	3.7688
H9	2.8904	2.1569	3.4667	1.0872	2.4759	3.7699	1.7669	4.2954		3.7688	1.7658
H10	2.9330	2.1494	1.0888	2.7742	3.0511	1.7675	3.1285	1.7658	3.7688		2.5808
H11	2.9330	2.1494	2.7742	1.0888	3.0511	3.1285	1.7675	3.7688	1.7658	2.5808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.043	Cl1	C2	C4	109.043
Cl1	C3	H5	55.949	C2	C3	H6	109.479
C2	C3	H8	111.351	C2	C3	H10	110.652
C2	C4	H7	109.479	C2	C4	H9	111.351
C2	C4	H11	110.652	C3	C2	C4	113.465
C3	C2	H5	110.399	C4	C2	H5	110.399
H6	C3	H8	108.429	H6	C3	H10	108.364
H7	C4	H9	108.429	H7	C4	H11	108.364
H8	C3	H10	108.487	H9	C4	H11	108.487

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

using model chemistry: B1B95/TZVP

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	-0.157
2	C	-0.096
3	C	-0.351
4	C	-0.351
5	H	0.167
6	H	0.117
7	H	0.117
8	H	0.145
9	H	0.145
10	H	0.132
11	H	0.132

	x	y	z	Total
	1.779	-1.459	0.000	2.300
CHELPG
AIM
ESP

	x	y	z
x	7.159	-1.180	0.000
y	-1.180	7.191	0.000
z	0.000	0.000	6.831

<r²>	119.211
(<r²>)^1/2	10.918

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

using model chemistry: B1B95/TZVP

States and conformations

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