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	hartrees
Energy at 0K	-578.748613
Energy at 298.15K	-578.756372
HF Energy	-578.748613
Nuclear repulsion energy	165.685266

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'	3149	3012	27.89	57.27	0.46	0.63
2	A'	3130	2994	39.77	98.05	0.68	0.81
3	A'	3107	2972	0.74	145.82	0.51	0.68
4	A'	3049	2917	20.02	264.27	0.01	0.02
5	A'	1512	1446	9.37	1.47	0.75	0.86
6	A'	1498	1433	8.76	14.04	0.75	0.85
7	A'	1430	1367	8.06	1.29	0.63	0.77
8	A'	1307	1250	37.88	7.78	0.74	0.85
9	A'	1193	1141	17.65	1.02	0.70	0.82
10	A'	1093	1046	18.70	4.72	0.47	0.64
11	A'	909	870	10.98	7.42	0.61	0.76
12	A'	641	613	31.96	15.43	0.27	0.42
13	A'	431	412	1.97	1.15	0.24	0.39
14	A'	347	331	1.77	1.46	0.71	0.83
15	A'	277	265	0.11	0.04	0.65	0.79
16	A"	3144	3007	13.71	45.16	0.75	0.86
17	A"	3121	2986	1.45	13.55	0.75	0.86
18	A"	3046	2913	12.82	2.14	0.75	0.86
19	A"	1490	1425	0.61	15.80	0.75	0.86
20	A"	1485	1420	2.20	4.40	0.75	0.86
21	A"	1418	1357	14.76	1.07	0.75	0.86
22	A"	1364	1305	0.67	2.61	0.75	0.86
23	A"	1161	1111	2.63	3.46	0.75	0.86
24	A"	961	919	0.05	1.62	0.75	0.86
25	A"	951	910	1.82	0.15	0.75	0.86
26	A"	329	315	1.52	1.28	0.75	0.86
27	A"	244	233	0.07	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.889	1.024	0.000
C2	0.569	-0.071	0.000
C3	0.569	-0.905	1.267
C4	0.569	-0.905	-1.267
H5	1.415	0.617	0.000
H6	1.470	-1.527	1.291
H7	1.470	-1.527	-1.291
H8	0.561	-0.275	2.158
H9	0.561	-0.275	-2.158
H10	-0.304	-1.562	1.297
H11	-0.304	-1.562	-1.297

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8233	2.7301	2.7301	2.3395	3.7057	3.7057	2.9061	2.9061	2.9513	2.9513
C2	1.8233		1.5172	1.5172	1.0903	2.1435	2.1435	2.1673	2.1673	2.1603	2.1603
C3	2.7301	1.5172		2.5348	2.1537	1.0943	2.7822	1.0909	3.4826	1.0926	2.7877
C4	2.7301	1.5172	2.5348		2.1537	2.7822	1.0943	3.4826	1.0909	2.7877	1.0926
H5	2.3395	1.0903	2.1537	2.1537		2.5023	2.5023	2.4858	2.4858	3.0632	3.0632
H6	3.7057	2.1435	1.0943	2.7822	2.5023		2.5812	1.7729	3.7792	1.7741	3.1377
H7	3.7057	2.1435	2.7822	1.0943	2.5023	2.5812		3.7792	1.7729	3.1377	1.7741
H8	2.9061	2.1673	1.0909	3.4826	2.4858	1.7729	3.7792		4.3154	1.7733	3.7871
H9	2.9061	2.1673	3.4826	1.0909	2.4858	3.7792	1.7729	4.3154		3.7871	1.7733
H10	2.9513	2.1603	1.0926	2.7877	3.0632	1.7741	3.1377	1.7733	3.7871		2.5948
H11	2.9513	2.1603	2.7877	1.0926	3.0632	3.1377	1.7741	3.7871	1.7733	2.5948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.279	Cl1	C2	C4	109.279
Cl1	C3	H5	55.750	C2	C3	H6	109.254
C2	C3	H8	111.352	C2	C3	H10	110.680
C2	C4	H7	109.254	C2	C4	H9	111.352
C2	C4	H11	110.680	C3	C2	C4	113.303
C3	C2	H5	110.293	C4	C2	H5	110.293
H6	C3	H8	108.446	H6	C3	H10	108.425
H7	C4	H9	108.446	H7	C4	H11	108.425
H8	C3	H10	108.608	H9	C4	H11	108.608

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

using model chemistry: wB97X-D/6-311G**

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	-0.117
2	C	-0.307
3	C	-0.282
4	C	-0.282
5	H	0.183
6	H	0.122
7	H	0.122
8	H	0.145
9	H	0.145
10	H	0.136
11	H	0.136

	x	y	z	Total
	1.855	-1.584	0.000	2.439
CHELPG
AIM
ESP

	x	y	z
x	6.941	-1.366	0.000
y	-1.366	6.936	0.000
z	0.000	0.000	6.492

<r²>	120.264
(<r²>)^1/2	10.966

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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