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	hartrees
Energy at 0K	-574.440948
Energy at 298.15K	-574.448893
HF Energy	-574.440948
Nuclear repulsion energy	165.418093

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'	3312	2990	26.33	32.83	0.03	0.05
2	A'	3283	2963	10.65	98.12	0.74	0.85
3	A'	3268	2950	16.55	144.35	0.66	0.79
4	A'	3208	2895	20.36	196.73	0.03	0.06
5	A'	1676	1513	12.33	1.38	0.62	0.76
6	A'	1664	1502	7.70	35.26	0.75	0.86
7	A'	1589	1434	8.05	2.04	0.59	0.74
8	A'	1419	1281	42.64	7.82	0.71	0.83
9	A'	1310	1182	20.00	1.68	0.60	0.75
10	A'	1207	1090	18.47	6.13	0.53	0.69
11	A'	922	832	13.72	13.12	0.54	0.70
12	A'	638	576	47.41	24.32	0.30	0.47
13	A'	453	409	2.98	2.42	0.16	0.27
14	A'	366	331	2.77	1.76	0.51	0.68
15	A'	289	261	0.08	0.03	0.70	0.82
16	A"	3288	2968	12.24	37.54	0.75	0.86
17	A"	3265	2947	3.94	12.91	0.75	0.86
18	A"	3202	2890	10.84	1.94	0.75	0.86
19	A"	1656	1495	1.34	29.31	0.75	0.86
20	A"	1652	1491	4.03	10.63	0.75	0.86
21	A"	1573	1420	12.60	4.39	0.75	0.86
22	A"	1491	1345	0.87	4.77	0.75	0.86
23	A"	1220	1101	3.16	4.37	0.75	0.86
24	A"	1066	962	2.85	0.08	0.75	0.86
25	A"	1033	933	0.21	5.41	0.75	0.86
26	A"	352	318	1.60	1.78	0.75	0.86
27	A"	263	237	0.03	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.906	1.013	0.000
C2	0.582	-0.054	0.000
C3	0.582	-0.903	1.271
C4	0.582	-0.903	-1.271
H5	1.412	0.633	0.000
H6	1.479	-1.513	1.295
H7	1.479	-1.513	-1.295
H8	0.563	-0.278	2.154
H9	0.563	-0.278	-2.154
H10	-0.283	-1.553	1.287
H11	-0.283	-1.553	-1.287

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8312	2.7390	2.7390	2.3488	3.7077	3.7077	2.9100	2.9100	2.9374	2.9374
C2	1.8312		1.5289	1.5289	1.0775	2.1473	2.1473	2.1661	2.1661	2.1568	2.1568
C3	2.7390	1.5289		2.5429	2.1600	1.0851	2.7863	1.0817	3.4824	1.0825	2.7777
C4	2.7390	1.5289	2.5429		2.1600	2.7863	1.0851	3.4824	1.0817	2.7777	1.0825
H5	2.3488	1.0775	2.1600	2.1600		2.5080	2.5080	2.4884	2.4884	3.0513	3.0513
H6	3.7077	2.1473	1.0851	2.7863	2.5080		2.5900	1.7612	3.7764	1.7628	3.1260
H7	3.7077	2.1473	2.7863	1.0851	2.5080	2.5900		3.7764	1.7612	3.1260	1.7628
H8	2.9100	2.1661	1.0817	3.4824	2.4884	1.7612	3.7764		4.3087	1.7594	3.7660
H9	2.9100	2.1661	3.4824	1.0817	2.4884	3.7764	1.7612	4.3087		3.7660	1.7594
H10	2.9374	2.1568	1.0825	2.7777	3.0513	1.7628	3.1260	1.7594	3.7660		2.5732
H11	2.9374	2.1568	2.7777	1.0825	3.0513	3.1260	1.7628	3.7660	1.7594	2.5732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.875	Cl1	C2	C4	108.875
Cl1	C3	H5	55.800	C2	C3	H6	109.288
C2	C3	H8	110.981	C2	C3	H10	110.192
C2	C4	H7	109.288	C2	C4	H9	110.981
C2	C4	H11	110.192	C3	C2	C4	112.537
C3	C2	H5	110.752	C4	C2	H5	110.752
H6	C3	H8	108.743	H6	C3	H10	108.825
H7	C4	H9	108.743	H7	C4	H11	108.825
H8	C3	H10	108.768	H9	C4	H11	108.768

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

using model chemistry: HF/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	-0.105
2	C	-0.361
3	C	-0.571
4	C	-0.571
5	H	0.270
6	H	0.212
7	H	0.212
8	H	0.230
9	H	0.230
10	H	0.226
11	H	0.226

	x	y	z	Total
	2.012	-1.664	0.000	2.611
CHELPG
AIM
ESP

	x	y	z
x	6.130	-1.231	0.000
y	-1.231	5.912	0.000
z	0.000	0.000	5.348

<r²>	120.799
(<r²>)^1/2	10.991

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

using model chemistry: HF/3-21G*

States and conformations

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