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	hartrees
Energy at 0K	-575.811930
Energy at 298.15K	-575.819638
HF Energy	-575.811930
Nuclear repulsion energy	163.226449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3049	20.07
2	A'	3147	3025	6.03
3	A'	3130	3009	7.10
4	A'	3060	2941	14.70
5	A'	1564	1503	14.07
6	A'	1550	1490	10.92
7	A'	1468	1411	11.74
8	A'	1288	1238	37.67
9	A'	1216	1169	33.63
10	A'	1097	1054	16.67
11	A'	896	861	12.25
12	A'	590	568	34.58
13	A'	419	402	2.73
14	A'	334	322	3.84
15	A'	277	266	0.21
16	A"	3159	3036	7.61
17	A"	3131	3009	3.47
18	A"	3055	2937	5.65
19	A"	1542	1482	1.55
20	A"	1535	1475	3.93
21	A"	1452	1396	22.32
22	A"	1387	1333	3.18
23	A"	1161	1116	7.34
24	A"	990	952	3.73
25	A"	975	937	0.34
26	A"	315	303	2.21
27	A"	251	241	0.10

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.972	0.990	0.000
C2	0.628	-0.056	0.000
C3	0.628	-0.885	1.273
C4	0.628	-0.885	-1.273
H5	1.417	0.699	0.000
H6	1.554	-1.473	1.320
H7	1.554	-1.473	-1.320
H8	0.574	-0.245	2.159
H9	0.574	-0.245	-2.159
H10	-0.226	-1.570	1.278
H11	-0.226	-1.570	-1.278

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.9120	2.7744	2.7744	2.4066	3.7675	3.7675	2.9290	2.9290	2.9566	2.9566
C2	1.9120		1.5194	1.5194	1.0915	2.1469	2.1469	2.1683	2.1683	2.1571	2.1571
C3	2.7744	1.5194		2.5470	2.1797	1.0985	2.8159	1.0938	3.4923	1.0948	2.7761
C4	2.7744	1.5194	2.5470		2.1797	2.8159	1.0985	3.4923	1.0938	2.7761	1.0948
H5	2.4066	1.0915	2.1797	2.1797		2.5457	2.5457	2.5028	2.5028	3.0784	3.0784
H6	3.7675	2.1469	1.0985	2.8159	2.5457		2.6395	1.7818	3.8175	1.7831	3.1502
H7	3.7675	2.1469	2.8159	1.0985	2.5457	2.6395		3.8175	1.7818	3.1502	1.7831
H8	2.9290	2.1683	1.0938	3.4923	2.5028	1.7818	3.8175		4.3186	1.7808	3.7691
H9	2.9290	2.1683	3.4923	1.0938	2.5028	3.8175	1.7818	4.3186		3.7691	1.7808
H10	2.9566	2.1571	1.0948	2.7761	3.0784	1.7831	3.1502	1.7808	3.7691		2.5552
H11	2.9566	2.1571	2.7761	1.0948	3.0784	3.1502	1.7831	3.7691	1.7808	2.5552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	107.356	Cl1	C2	C4	107.356
Cl1	C3	H5	56.607	C2	C3	H6	109.129
C2	C3	H8	111.097	C2	C3	H10	110.153
C2	C4	H7	109.129	C2	C4	H9	111.097
C2	C4	H11	110.153	C3	C2	C4	113.893
C3	C2	H5	112.163	C4	C2	H5	112.163
H6	C3	H8	108.728	H6	C3	H10	108.776
H7	C4	H9	108.728	H7	C4	H11	108.776
H8	C3	H10	108.914	H9	C4	H11	108.914

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

using model chemistry: B3PW91/3-21G

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	-0.070
2	C	-0.428
3	C	-0.593
4	C	-0.593
5	H	0.279
6	H	0.224
7	H	0.224
8	H	0.241
9	H	0.241
10	H	0.237
11	H	0.237

	x	y	z	Total
	2.294	-1.778	0.000	2.902
CHELPG
AIM
ESP

	x	y	z
x	6.376	-1.475	0.000
y	-1.475	5.897	0.000
z	0.000	0.000	5.322

<r²>	122.902
(<r²>)^1/2	11.086

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

using model chemistry: B3PW91/3-21G

States and conformations

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