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	hartrees
Energy at 0K	-578.778440
Energy at 298.15K	-578.786093
HF Energy	-578.778440
Nuclear repulsion energy	164.528237

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'	3134	3041	24.99	57.79	0.39	0.57
2	A'	3111	3019	34.19	82.47	0.69	0.82
3	A'	3091	2999	0.83	146.90	0.43	0.61
4	A'	3035	2945	24.96	346.95	0.02	0.03
5	A'	1482	1438	6.78	0.70	0.75	0.86
6	A'	1465	1422	8.54	7.09	0.74	0.85
7	A'	1400	1359	6.30	0.97	0.44	0.61
8	A'	1264	1226	31.99	6.00	0.52	0.68
9	A'	1173	1139	19.52	2.05	0.69	0.82
10	A'	1063	1032	14.46	4.40	0.20	0.33
11	A'	889	863	11.36	7.46	0.48	0.65
12	A'	600	582	33.68	18.61	0.19	0.32
13	A'	422	409	2.46	2.10	0.07	0.14
14	A'	337	327	2.56	1.96	0.43	0.60
15	A'	264	256	0.16	0.05	0.49	0.66
16	A"	3129	3037	13.02	38.91	0.75	0.86
17	A"	3101	3009	2.36	14.00	0.75	0.86
18	A"	3029	2939	11.09	7.00	0.75	0.86
19	A"	1460	1417	0.12	8.06	0.75	0.86
20	A"	1453	1410	1.94	2.17	0.75	0.86
21	A"	1388	1347	13.02	0.11	0.75	0.86
22	A"	1344	1304	0.78	2.05	0.75	0.86
23	A"	1146	1112	2.90	2.48	0.75	0.86
24	A"	942	914	0.17	0.66	0.75	0.86
25	A"	932	904	0.89	0.21	0.75	0.86
26	A"	321	312	1.66	1.15	0.75	0.86
27	A"	233	226	0.04	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.902	1.028	0.000
C2	0.578	-0.079	0.000
C3	0.578	-0.907	1.276
C4	0.578	-0.907	-1.276
H5	1.420	0.622	0.000
H6	1.487	-1.528	1.304
H7	1.487	-1.528	-1.304
H8	0.568	-0.267	2.166
H9	0.568	-0.267	-2.166
H10	-0.296	-1.571	1.311
H11	-0.296	-1.571	-1.311

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8482	2.7501	2.7501	2.3575	3.7333	3.7333	2.9203	2.9203	2.9732	2.9732
C2	1.8482		1.5210	1.5210	1.0961	2.1505	2.1505	2.1737	2.1737	2.1700	2.1700
C3	2.7501	1.5210		2.5511	2.1626	1.1008	2.8044	1.0964	3.5002	1.0981	2.8098
C4	2.7501	1.5210	2.5511		2.1626	2.8044	1.1008	3.5002	1.0964	2.8098	1.0981
H5	2.3575	1.0961	2.1626	2.1626		2.5154	2.5154	2.4913	2.4913	3.0783	3.0783
H6	3.7333	2.1505	1.1008	2.8044	2.5154		2.6078	1.7820	3.8039	1.7837	3.1653
H7	3.7333	2.1505	2.8044	1.1008	2.5154	2.6078		3.8039	1.7820	3.1653	1.7837
H8	2.9203	2.1737	1.0964	3.5002	2.4913	1.7820	3.8039		4.3310	1.7826	3.8123
H9	2.9203	2.1737	3.5002	1.0964	2.4913	3.8039	1.7820	4.3310		3.8123	1.7826
H10	2.9732	2.1700	1.0981	2.8098	3.0783	1.7837	3.1653	1.7826	3.8123		2.6221
H11	2.9732	2.1700	2.8098	1.0981	3.0783	3.1653	1.7837	3.8123	1.7826	2.6221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.037	Cl1	C2	C4	109.037
Cl1	C3	H5	55.822	C2	C3	H6	109.172
C2	C3	H8	111.260	C2	C3	H10	110.868
C2	C4	H7	109.172	C2	C4	H9	111.260
C2	C4	H11	110.868	C3	C2	C4	113.997
C3	C2	H5	110.398	C4	C2	H5	110.398
H6	C3	H8	108.392	H6	C3	H10	108.430
H7	C4	H9	108.392	H7	C4	H11	108.430
H8	C3	H10	108.642	H9	C4	H11	108.642

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

using model chemistry: B3LYP/aug-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	-0.172
2	C	-0.168
3	C	1.069
4	C	1.069
5	H	-0.384
6	H	-0.236
7	H	-0.236
8	H	-0.264
9	H	-0.264
10	H	-0.208
11	H	-0.208

	x	y	z	Total
	1.838	-1.530	0.000	2.391
CHELPG
AIM
ESP

	x	y	z
x	8.152	-1.197	0.000
y	-1.197	8.381	0.000
z	0.000	0.000	8.101

<r²>	121.878
(<r²>)^1/2	11.040

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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