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	hartrees
Energy at 0K	-575.905488
Energy at 298.15K	-575.913160
HF Energy	-575.905488
Nuclear repulsion energy	162.485468

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'	3164	3053	22.65	30.85	0.04	0.08
2	A'	3139	3029	4.22	88.48	0.70	0.82
3	A'	3119	3010	10.26	141.28	0.59	0.74
4	A'	3054	2947	17.52	220.45	0.06	0.11
5	A'	1570	1515	11.73	3.34	0.65	0.79
6	A'	1557	1502	8.98	31.73	0.75	0.85
7	A'	1473	1421	8.26	4.56	0.43	0.60
8	A'	1287	1242	39.50	7.15	0.63	0.77
9	A'	1217	1174	34.40	2.96	0.71	0.83
10	A'	1095	1056	12.74	9.06	0.63	0.78
11	A'	881	850	12.50	8.17	0.69	0.82
12	A'	573	553	36.59	21.14	0.30	0.47
13	A'	417	402	3.02	2.22	0.21	0.34
14	A'	331	320	4.36	2.79	0.51	0.68
15	A'	271	261	0.21	0.05	0.51	0.67
16	A"	3147	3037	8.90	34.35	0.75	0.86
17	A"	3118	3009	4.02	15.96	0.75	0.86
18	A"	3049	2942	5.10	7.53	0.75	0.86
19	A"	1550	1495	1.18	31.17	0.75	0.86
20	A"	1543	1489	3.45	8.34	0.75	0.86
21	A"	1458	1407	15.87	8.04	0.75	0.86
22	A"	1393	1345	3.91	4.35	0.75	0.86
23	A"	1152	1112	6.69	5.55	0.75	0.86
24	A"	994	959	3.20	0.09	0.75	0.86
25	A"	972	938	0.01	1.45	0.75	0.86
26	A"	312	301	2.27	2.37	0.75	0.86
27	A"	248	239	0.11	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.981	0.996	0.000
C2	0.634	-0.061	0.000
C3	0.634	-0.889	1.279
C4	0.634	-0.889	-1.279
H5	1.417	0.697	0.000
H6	1.562	-1.474	1.328
H7	1.562	-1.474	-1.328
H8	0.577	-0.247	2.162
H9	0.577	-0.247	-2.162
H10	-0.216	-1.577	1.284
H11	-0.216	-1.577	-1.284

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.9304	2.7924	2.7924	2.4165	3.7853	3.7853	2.9405	2.9405	2.9755	2.9755
C2	1.9304		1.5234	1.5234	1.0896	2.1490	2.1490	2.1705	2.1705	2.1608	2.1608
C3	2.7924	1.5234		2.5579	2.1824	1.0978	2.8279	1.0927	3.5005	1.0937	2.7867
C4	2.7924	1.5234	2.5579		2.1824	2.8279	1.0978	3.5005	1.0927	2.7867	1.0937
H5	2.4165	1.0896	2.1824	2.1824		2.5483	2.5483	2.5040	2.5040	3.0798	3.0798
H6	3.7853	2.1490	1.0978	2.8279	2.5483		2.6552	1.7803	3.8275	1.7817	3.1613
H7	3.7853	2.1490	2.8279	1.0978	2.5483	2.6552		3.8275	1.7803	3.1613	1.7817
H8	2.9405	2.1705	1.0927	3.5005	2.5040	1.7803	3.8275		4.3235	1.7794	3.7776
H9	2.9405	2.1705	3.5005	1.0927	2.5040	3.8275	1.7803	4.3235		3.7776	1.7794
H10	2.9755	2.1608	1.0937	2.7867	3.0798	1.7817	3.1613	1.7794	3.7776		2.5683
H11	2.9755	2.1608	2.7867	1.0937	3.0798	3.1613	1.7817	3.7776	1.7794	2.5683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	107.311	Cl1	C2	C4	107.311
Cl1	C3	H5	56.537	C2	C3	H6	109.059
C2	C3	H8	111.058	C2	C3	H10	110.223
C2	C4	H7	109.059	C2	C4	H9	111.058
C2	C4	H11	110.223	C3	C2	C4	114.183
C3	C2	H5	112.206	C4	C2	H5	112.206
H6	C3	H8	108.729	H6	C3	H10	108.782
H7	C4	H9	108.729	H7	C4	H11	108.782
H8	C3	H10	108.944	H9	C4	H11	108.944

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

using model chemistry: B3LYP/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	-0.091
2	C	-0.370
3	C	-0.533
4	C	-0.533
5	H	0.253
6	H	0.202
7	H	0.202
8	H	0.219
9	H	0.219
10	H	0.216
11	H	0.216

	x	y	z	Total
	2.322	-1.790	0.000	2.932
CHELPG
AIM
ESP

	x	y	z
x	6.419	-1.526	0.000
y	-1.526	5.920	0.000
z	0.000	0.000	5.309

<r²>	124.073
(<r²>)^1/2	11.139

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

using model chemistry: B3LYP/3-21G

States and conformations

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