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	hartrees
Energy at 0K	-578.718487
Energy at 298.15K	-578.726084
HF Energy	-578.718487
Nuclear repulsion energy	164.202438

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'	3088	3088	31.66	63.26	0.47	0.64
2	A'	3062	3062	45.55	96.88	0.73	0.84
3	A'	3036	3036	1.49	142.24	0.39	0.56
4	A'	2981	2981	30.80	374.65	0.02	0.03
5	A'	1458	1458	6.17	0.68	0.75	0.85
6	A'	1441	1441	7.83	7.09	0.73	0.85
7	A'	1370	1370	5.27	1.12	0.36	0.53
8	A'	1233	1233	29.76	5.90	0.48	0.65
9	A'	1148	1148	19.78	1.98	0.72	0.84
10	A'	1040	1040	13.97	4.89	0.19	0.32
11	A'	871	871	11.76	6.96	0.48	0.64
12	A'	574	574	35.41	18.92	0.18	0.30
13	A'	417	417	2.81	2.30	0.07	0.12
14	A'	335	335	3.25	2.32	0.37	0.54
15	A'	265	265	0.20	0.07	0.35	0.52
16	A"	3084	3084	16.96	40.09	0.75	0.86
17	A"	3054	3054	3.13	16.46	0.75	0.86
18	A"	2975	2975	16.19	8.73	0.75	0.86
19	A"	1435	1435	0.15	7.63	0.75	0.86
20	A"	1428	1428	1.57	2.70	0.75	0.86
21	A"	1357	1357	12.07	0.26	0.75	0.86
22	A"	1315	1315	1.25	1.84	0.75	0.86
23	A"	1124	1124	3.52	2.31	0.75	0.86
24	A"	922	922	0.40	0.47	0.75	0.86
25	A"	914	914	0.60	0.24	0.75	0.86
26	A"	318	318	1.64	1.20	0.75	0.86
27	A"	230	230	0.04	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.909	1.026	0.000
C2	0.582	-0.077	0.000
C3	0.582	-0.907	1.276
C4	0.582	-0.907	-1.276
H5	1.423	0.632	0.000
H6	1.496	-1.525	1.302
H7	1.496	-1.525	-1.302
H8	0.568	-0.267	2.169
H9	0.568	-0.267	-2.169
H10	-0.292	-1.576	1.306
H11	-0.292	-1.576	-1.306

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8544	2.7551	2.7551	2.3647	3.7403	3.7403	2.9258	2.9258	2.9758	2.9758
C2	1.8544		1.5229	1.5229	1.0999	2.1517	2.1517	2.1778	2.1778	2.1716	2.1716
C3	2.7551	1.5229		2.5529	2.1695	1.1036	2.8048	1.0991	3.5050	1.1007	2.8067
C4	2.7551	1.5229	2.5529		2.1695	2.8048	1.1036	3.5050	1.0991	2.8067	1.1007
H5	2.3647	1.0999	2.1695	2.1695		2.5213	2.5213	2.4991	2.4991	3.0856	3.0856
H6	3.7403	2.1517	1.1036	2.8048	2.5213		2.6045	1.7879	3.8076	1.7888	3.1623
H7	3.7403	2.1517	2.8048	1.1036	2.5213	2.6045		3.8076	1.7879	3.1623	1.7888
H8	2.9258	2.1778	1.0991	3.5050	2.4991	1.7879	3.8076		4.3390	1.7887	3.8117
H9	2.9258	2.1778	3.5050	1.0991	2.4991	3.8076	1.7879	4.3390		3.8117	1.7887
H10	2.9758	2.1716	1.1007	2.8067	3.0856	1.7888	3.1623	1.7887	3.8117		2.6111
H11	2.9758	2.1716	2.8067	1.1007	3.0856	3.1623	1.7888	3.8117	1.7887	2.6111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.929	Cl1	C2	C4	108.929
Cl1	C3	H5	55.880	C2	C3	H6	108.969
C2	C3	H8	111.294	C2	C3	H10	110.693
C2	C4	H7	108.969	C2	C4	H9	111.294
C2	C4	H11	110.693	C3	C2	C4	113.890
C3	C2	H5	110.585	C4	C2	H5	110.585
H6	C3	H8	108.530	H6	C3	H10	108.481
H7	C4	H9	108.530	H7	C4	H11	108.481
H8	C3	H10	108.805	H9	C4	H11	108.805

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

using model chemistry: B97D3/daug-cc-pVDZ

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	-0.026
2	C	-0.371
3	C	1.270
4	C	1.270
5	H	-0.841
6	H	-0.248
7	H	-0.248
8	H	-0.260
9	H	-0.260
10	H	-0.143
11	H	-0.143

	x	y	z	Total
	1.826	-1.522	0.000	2.377
CHELPG
AIM
ESP

	x	y	z
x	8.421	-1.185	0.000
y	-1.185	8.677	0.000
z	0.000	0.000	8.459

<r²>	122.088
(<r²>)^1/2	11.049

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

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

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