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	hartrees
Energy at 0K	-578.399260
Energy at 298.15K	-578.406811
HF Energy	-578.399260
Nuclear repulsion energy	164.390269

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'	3076	3076	20.37	67.46	0.50	0.67
2	A'	3052	3052	34.70	103.23	0.73	0.84
3	A'	3019	3019	2.06	134.26	0.37	0.54
4	A'	2970	2970	22.54	386.89	0.01	0.02
5	A'	1431	1431	7.03	0.86	0.74	0.85
6	A'	1415	1415	9.52	7.05	0.73	0.84
7	A'	1343	1343	7.48	1.34	0.34	0.51
8	A'	1214	1214	27.25	5.83	0.50	0.67
9	A'	1131	1131	19.68	2.21	0.72	0.84
10	A'	1023	1023	15.45	5.07	0.20	0.33
11	A'	876	876	10.42	6.24	0.49	0.66
12	A'	595	595	29.48	17.64	0.17	0.28
13	A'	410	410	2.12	1.83	0.06	0.12
14	A'	329	329	2.36	1.78	0.42	0.59
15	A'	257	257	0.18	0.06	0.38	0.55
16	A"	3074	3074	12.13	41.40	0.75	0.86
17	A"	3045	3045	1.52	16.84	0.75	0.86
18	A"	2965	2965	12.24	7.99	0.75	0.86
19	A"	1408	1408	0.16	8.15	0.75	0.86
20	A"	1402	1402	1.73	2.52	0.75	0.86
21	A"	1333	1333	16.98	0.28	0.75	0.86
22	A"	1292	1292	0.39	1.92	0.75	0.86
23	A"	1121	1121	3.09	2.24	0.75	0.86
24	A"	908	908	0.11	0.36	0.75	0.86
25	A"	894	894	1.05	0.25	0.75	0.86
26	A"	313	313	1.60	1.17	0.75	0.86
27	A"	225	225	0.03	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.902	1.026	0.000
C2	0.577	-0.077	0.000
C3	0.577	-0.906	1.276
C4	0.577	-0.906	-1.276
H5	1.426	0.631	0.000
H6	1.492	-1.530	1.305
H7	1.492	-1.530	-1.305
H8	0.565	-0.264	2.173
H9	0.565	-0.264	-2.173
H10	-0.301	-1.576	1.309
H11	-0.301	-1.576	-1.309

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8446	2.7477	2.7477	2.3605	3.7370	3.7370	2.9216	2.9216	2.9735	2.9735
C2	1.8446		1.5222	1.5222	1.1047	2.1569	2.1569	2.1810	2.1810	2.1753	2.1753
C3	2.7477	1.5222		2.5523	2.1706	1.1074	2.8089	1.1031	3.5084	1.1050	2.8111
C4	2.7477	1.5222	2.5523		2.1706	2.8089	1.1074	3.5084	1.1031	2.8111	1.1050
H5	2.3605	1.1047	2.1706	2.1706		2.5251	2.5251	2.5026	2.5026	3.0926	3.0926
H6	3.7370	2.1569	1.1074	2.8089	2.5251		2.6108	1.7928	3.8157	1.7941	3.1706
H7	3.7370	2.1569	2.8089	1.1074	2.5251	2.6108		3.8157	1.7928	3.1706	1.7941
H8	2.9216	2.1810	1.1031	3.5084	2.5026	1.7928	3.8157		4.3457	1.7937	3.8201
H9	2.9216	2.1810	3.5084	1.1031	2.5026	3.8157	1.7928	4.3457		3.8201	1.7937
H10	2.9735	2.1753	1.1050	2.8111	3.0926	1.7941	3.1706	1.7937	3.8201		2.6176
H11	2.9735	2.1753	2.8111	1.1050	3.0926	3.1706	1.7941	3.8201	1.7937	2.6176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.017	Cl1	C2	C4	109.017
Cl1	C3	H5	55.890	C2	C3	H6	109.203
C2	C3	H8	111.349	C2	C3	H10	110.789
C2	C4	H7	109.203	C2	C4	H9	111.349
C2	C4	H11	110.789	C3	C2	C4	113.937
C3	C2	H5	110.431	C4	C2	H5	110.431
H6	C3	H8	108.395	H6	C3	H10	108.376
H7	C4	H9	108.395	H7	C4	H11	108.376
H8	C3	H10	108.651	H9	C4	H11	108.651

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

using model chemistry: PBEPBE/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	0.035
2	C	-0.469
3	C	1.242
4	C	1.242
5	H	-0.810
6	H	-0.246
7	H	-0.246
8	H	-0.245
9	H	-0.245
10	H	-0.129
11	H	-0.129

	x	y	z	Total
	1.767	-1.473	0.000	2.300
CHELPG
AIM
ESP

	x	y	z
x	8.468	-1.163	0.000
y	-1.163	8.750	0.000
z	0.000	0.000	8.560

<r²>	121.906
(<r²>)^1/2	11.041

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

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

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