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	hartrees
Energy at 0K	-578.827676
Energy at 298.15K	-578.835346
HF Energy	-578.827676
Nuclear repulsion energy	165.274851

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'	3121	3017	27.96	56.69	0.38	0.55
2	A'	3099	2996	33.57	83.12	0.73	0.84
3	A'	3078	2975	0.70	154.55	0.46	0.63
4	A'	3031	2930	24.70	304.45	0.02	0.04
5	A'	1508	1458	6.76	1.45	0.75	0.86
6	A'	1493	1444	8.77	10.50	0.74	0.85
7	A'	1424	1377	5.34	0.77	0.65	0.79
8	A'	1283	1240	29.78	5.91	0.69	0.82
9	A'	1186	1147	17.86	1.35	0.62	0.77
10	A'	1080	1044	14.12	3.94	0.40	0.57
11	A'	885	856	11.25	7.21	0.51	0.68
12	A'	603	583	31.13	15.10	0.25	0.40
13	A'	421	407	2.45	1.67	0.14	0.25
14	A'	334	323	2.36	1.79	0.55	0.71
15	A'	264	255	0.16	0.05	0.69	0.82
16	A"	3115	3011	13.71	42.89	0.75	0.86
17	A"	3089	2986	2.69	14.47	0.75	0.86
18	A"	3026	2925	10.99	5.69	0.75	0.86
19	A"	1488	1439	0.21	11.74	0.75	0.86
20	A"	1481	1432	2.36	3.30	0.75	0.86
21	A"	1408	1362	10.55	0.97	0.75	0.86
22	A"	1365	1320	1.90	2.02	0.75	0.86
23	A"	1145	1107	3.35	2.41	0.75	0.86
24	A"	952	921	0.65	0.84	0.75	0.86
25	A"	945	914	0.65	0.33	0.75	0.86
26	A"	319	309	1.70	1.45	0.75	0.86
27	A"	237	230	0.02	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.896	1.025	0.000
C2	0.574	-0.077	0.000
C3	0.574	-0.906	1.271
C4	0.574	-0.906	-1.271
H5	1.412	0.617	0.000
H6	1.475	-1.524	1.301
H7	1.475	-1.524	-1.301
H8	0.563	-0.272	2.156
H9	0.563	-0.272	-2.156
H10	-0.294	-1.563	1.306
H11	-0.294	-1.563	-1.306

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8380	2.7397	2.7397	2.3441	3.7166	3.7166	2.9090	2.9090	2.9610	2.9610
C2	1.8380		1.5169	1.5169	1.0876	2.1440	2.1440	2.1649	2.1649	2.1604	2.1604
C3	2.7397	1.5169		2.5416	2.1525	1.0927	2.7943	1.0885	3.4849	1.0901	2.7973
C4	2.7397	1.5169	2.5416		2.1525	2.7943	1.0927	3.4849	1.0885	2.7973	1.0901
H5	2.3441	1.0876	2.1525	2.1525		2.5057	2.5057	2.4818	2.4818	3.0606	3.0606
H6	3.7166	2.1440	1.0927	2.7943	2.5057		2.6024	1.7686	3.7881	1.7694	3.1505
H7	3.7166	2.1440	2.7943	1.0927	2.5057	2.6024		3.7881	1.7686	3.1505	1.7694
H8	2.9090	2.1649	1.0885	3.4849	2.4818	1.7686	3.7881		4.3121	1.7678	3.7927
H9	2.9090	2.1649	3.4849	1.0885	2.4818	3.7881	1.7686	4.3121		3.7927	1.7678
H10	2.9610	2.1604	1.0901	2.7973	3.0606	1.7694	3.1505	1.7678	3.7927		2.6111
H11	2.9610	2.1604	2.7973	1.0901	3.0606	3.1505	1.7694	3.7927	1.7678	2.6111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.122	Cl1	C2	C4	109.122
Cl1	C3	H5	55.712	C2	C3	H6	109.410
C2	C3	H8	111.325	C2	C3	H10	110.864
C2	C4	H7	109.410	C2	C4	H9	111.325
C2	C4	H11	110.864	C3	C2	C4	113.804
C3	C2	H5	110.384	C4	C2	H5	110.384
H6	C3	H8	108.364	H6	C3	H10	108.319
H7	C4	H9	108.364	H7	C4	H11	108.319
H8	C3	H10	108.474	H9	C4	H11	108.474

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.203
2	C	-0.008
3	C	-0.266
4	C	-0.266
5	H	0.127
6	H	0.094
7	H	0.094
8	H	0.112
9	H	0.112
10	H	0.103
11	H	0.103

	x	y	z	Total
	1.752	-1.456	0.000	2.278
CHELPG
AIM
ESP

<r²>	120.855
(<r²>)^1/2	10.993

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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