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	hartrees
Energy at 0K	-578.779401
Energy at 298.15K	-578.787051
HF Energy	-578.779401
Nuclear repulsion energy	164.547227

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'	3132	3132	26.00	57.39	0.38	0.55
2	A'	3109	3109	34.56	83.56	0.68	0.81
3	A'	3090	3090	1.22	147.41	0.46	0.63
4	A'	3032	3032	25.06	353.17	0.02	0.03
5	A'	1482	1482	6.72	0.74	0.75	0.85
6	A'	1466	1466	8.92	7.18	0.74	0.85
7	A'	1399	1399	6.20	0.93	0.40	0.57
8	A'	1261	1261	32.04	6.08	0.49	0.65
9	A'	1171	1171	19.04	1.87	0.70	0.82
10	A'	1061	1061	14.88	4.61	0.19	0.32
11	A'	889	889	11.38	7.41	0.48	0.65
12	A'	599	599	33.98	19.31	0.18	0.30
13	A'	421	421	2.41	2.14	0.07	0.13
14	A'	337	337	2.59	1.98	0.39	0.56
15	A'	263	263	0.16	0.06	0.41	0.58
16	A"	3128	3128	13.48	39.12	0.75	0.86
17	A"	3098	3098	2.22	14.40	0.75	0.86
18	A"	3026	3026	11.57	6.76	0.75	0.86
19	A"	1461	1461	0.19	7.93	0.75	0.86
20	A"	1454	1454	2.00	2.41	0.75	0.86
21	A"	1387	1387	13.42	0.13	0.75	0.86
22	A"	1343	1343	0.65	1.90	0.75	0.86
23	A"	1144	1144	2.84	2.58	0.75	0.86
24	A"	940	940	0.14	0.64	0.75	0.86
25	A"	929	929	0.90	0.20	0.75	0.86
26	A"	321	321	1.65	1.17	0.75	0.86
27	A"	230	230	0.03	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.903	1.028	0.000
C2	0.578	-0.079	0.000
C3	0.578	-0.907	1.275
C4	0.578	-0.907	-1.275
H5	1.420	0.623	0.000
H6	1.487	-1.526	1.303
H7	1.487	-1.526	-1.303
H8	0.568	-0.268	2.165
H9	0.568	-0.268	-2.165
H10	-0.295	-1.571	1.310
H11	-0.295	-1.571	-1.310

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8485	2.7501	2.7501	2.3573	3.7325	3.7325	2.9203	2.9203	2.9731	2.9731
C2	1.8485		1.5208	1.5208	1.0957	2.1493	2.1493	2.1734	2.1734	2.1692	2.1692
C3	2.7501	1.5208		2.5504	2.1625	1.1001	2.8030	1.0958	3.4993	1.0975	2.8079
C4	2.7501	1.5208	2.5504		2.1625	2.8030	1.1001	3.4993	1.0958	2.8079	1.0975
H5	2.3573	1.0957	2.1625	2.1625		2.5143	2.5143	2.4915	2.4915	3.0774	3.0774
H6	3.7325	2.1493	1.1001	2.8030	2.5143		2.6060	1.7810	3.8022	1.7827	3.1628
H7	3.7325	2.1493	2.8030	1.1001	2.5143	2.6060		3.8022	1.7810	3.1628	1.7827
H8	2.9203	2.1734	1.0958	3.4993	2.4915	1.7810	3.8022		4.3302	1.7819	3.8100
H9	2.9203	2.1734	3.4993	1.0958	2.4915	3.8022	1.7810	4.3302		3.8100	1.7819
H10	2.9731	2.1692	1.0975	2.8079	3.0774	1.7827	3.1628	1.7819	3.8100		2.6191
H11	2.9731	2.1692	2.8079	1.0975	3.0774	3.1628	1.7827	3.8100	1.7819	2.6191

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.031	Cl1	C2	C4	109.031
Cl1	C3	H5	55.818	C2	C3	H6	109.127
C2	C3	H8	111.286	C2	C3	H10	110.853
C2	C4	H7	109.127	C2	C4	H9	111.286
C2	C4	H11	110.853	C3	C2	C4	113.968
C3	C2	H5	110.426	C4	C2	H5	110.426
H6	C3	H8	108.402	H6	C3	H10	108.434
H7	C4	H9	108.402	H7	C4	H11	108.434
H8	C3	H10	108.663	H9	C4	H11	108.663

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

using model chemistry: B3LYP/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	-0.001
2	C	-0.127
3	C	1.552
4	C	1.552
5	H	-0.987
6	H	-0.368
7	H	-0.368
8	H	-0.369
9	H	-0.369
10	H	-0.258
11	H	-0.258

	x	y	z	Total
	1.836	-1.529	0.000	2.390
CHELPG
AIM
ESP

	x	y	z
x	8.224	-1.157	0.000
y	-1.157	8.456	0.000
z	0.000	0.000	8.212

<r²>	121.857
(<r²>)^1/2	11.039

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

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

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