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	hartrees
Energy at 0K	-578.674789
Energy at 298.15K	-578.682294
HF Energy	-578.674789
Nuclear repulsion energy	162.969585

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'	3055	3055	28.17	62.32	0.38	0.55
2	A'	3030	3030	34.13	83.98	0.69	0.82
3	A'	3011	3011	1.84	163.87	0.44	0.61
4	A'	2956	2956	29.09	382.89	0.02	0.05
5	A'	1444	1444	6.17	0.90	0.75	0.86
6	A'	1427	1427	8.46	7.55	0.73	0.85
7	A'	1358	1358	5.05	1.36	0.30	0.46
8	A'	1215	1215	29.70	6.56	0.44	0.61
9	A'	1134	1134	21.06	2.21	0.75	0.86
10	A'	1025	1025	13.17	5.12	0.19	0.32
11	A'	853	853	12.04	7.34	0.50	0.67
12	A'	560	560	34.68	20.29	0.18	0.31
13	A'	408	408	2.82	2.57	0.07	0.13
14	A'	326	326	3.37	2.67	0.37	0.54
15	A'	252	252	0.19	0.07	0.32	0.48
16	A"	3051	3051	14.43	41.69	0.75	0.86
17	A"	3019	3019	3.25	16.35	0.75	0.86
18	A"	2950	2950	11.79	11.22	0.75	0.86
19	A"	1423	1423	0.10	8.76	0.75	0.86
20	A"	1415	1415	1.87	2.29	0.75	0.86
21	A"	1343	1343	11.75	0.52	0.75	0.86
22	A"	1304	1304	1.94	1.83	0.75	0.86
23	A"	1105	1105	3.75	2.35	0.75	0.86
24	A"	909	909	0.65	0.48	0.75	0.86
25	A"	903	903	0.41	0.29	0.75	0.86
26	A"	309	309	1.65	1.28	0.75	0.86
27	A"	220	220	0.04	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.918	1.037	0.000
C2	0.588	-0.084	0.000
C3	0.588	-0.915	1.285
C4	0.588	-0.915	-1.285
H5	1.427	0.631	0.000
H6	1.506	-1.533	1.315
H7	1.506	-1.533	-1.315
H8	0.576	-0.270	2.179
H9	0.576	-0.270	-2.179
H10	-0.287	-1.587	1.321
H11	-0.287	-1.587	-1.321

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8775	2.7802	2.7802	2.3802	3.7698	3.7698	2.9476	2.9476	3.0047	3.0047
C2	1.8775		1.5305	1.5305	1.1022	2.1616	2.1616	2.1874	2.1874	2.1838	2.1838
C3	2.7802	1.5305		2.5709	2.1782	1.1072	2.8263	1.1023	3.5244	1.1040	2.8303
C4	2.7802	1.5305	2.5709		2.1782	2.8263	1.1072	3.5244	1.1023	2.8303	1.1040
H5	2.3802	1.1022	2.1782	2.1782		2.5337	2.5337	2.5073	2.5073	3.0985	3.0985
H6	3.7698	2.1616	1.1072	2.8263	2.5337		2.6303	1.7914	3.8307	1.7933	3.1882
H7	3.7698	2.1616	2.8263	1.1072	2.5337	2.6303		3.8307	1.7914	3.1882	1.7933
H8	2.9476	2.1874	1.1023	3.5244	2.5073	1.7914	3.8307		4.3589	1.7932	3.8381
H9	2.9476	2.1874	3.5244	1.1023	2.5073	3.8307	1.7914	4.3589		3.8381	1.7932
H10	3.0047	2.1838	1.1040	2.8303	3.0985	1.7933	3.1882	1.7932	3.8381		2.6418
H11	3.0047	2.1838	2.8303	1.1040	3.0985	3.1882	1.7933	3.8381	1.7932	2.6418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.907	Cl1	C2	C4	108.907
Cl1	C3	H5	55.794	C2	C3	H6	109.018
C2	C3	H8	111.326	C2	C3	H10	110.947
C2	C4	H7	109.018	C2	C4	H9	111.326
C2	C4	H11	110.947	C3	C2	C4	114.261
C3	C2	H5	110.605	C4	C2	H5	110.605
H6	C3	H8	108.346	H6	C3	H10	108.394
H7	C4	H9	108.346	H7	C4	H11	108.394
H8	C3	H10	108.729	H9	C4	H11	108.729

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

using model chemistry: BLYP/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	0.144
3	C	1.662
4	C	1.662
5	H	-1.111
6	H	-0.440
7	H	-0.440
8	H	-0.435
9	H	-0.435
10	H	-0.321
11	H	-0.321

	x	y	z	Total
	1.853	-1.546	0.000	2.413
CHELPG
AIM
ESP

	x	y	z
x	8.626	-1.251	0.000
y	-1.251	8.897	0.000
z	0.000	0.000	8.650

<r²>	124.092
(<r²>)^1/2	11.140

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

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

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