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	hartrees
Energy at 0K	-578.704538
Energy at 298.15K	-578.712252
HF Energy	-578.704538
Nuclear repulsion energy	166.214629

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'	3186	3042	22.91	60.71	0.57	0.72
2	A'	3165	3022	34.70	99.07	0.74	0.85
3	A'	3133	2991	3.35	125.80	0.45	0.62
4	A'	3084	2945	18.77	224.08	0.02	0.04
5	A'	1535	1465	8.20	2.80	0.71	0.83
6	A'	1521	1452	7.79	25.14	0.75	0.85
7	A'	1444	1379	6.83	3.28	0.61	0.75
8	A'	1312	1253	37.88	8.32	0.74	0.85
9	A'	1201	1147	16.19	1.12	0.69	0.82
10	A'	1096	1047	17.47	5.46	0.52	0.68
11	A'	917	876	10.14	8.05	0.66	0.79
12	A'	639	610	31.96	15.78	0.27	0.43
13	A'	419	400	2.16	1.21	0.20	0.34
14	A'	335	320	1.52	0.98	0.60	0.75
15	A'	275	263	0.17	0.04	0.69	0.82
16	A"	3183	3039	11.62	41.92	0.75	0.86
17	A"	3159	3016	2.07	13.26	0.75	0.86
18	A"	3080	2941	11.87	2.04	0.75	0.86
19	A"	1514	1445	0.62	23.98	0.75	0.86
20	A"	1508	1440	2.02	8.41	0.75	0.86
21	A"	1432	1367	12.49	5.17	0.75	0.86
22	A"	1375	1313	1.21	3.21	0.75	0.86
23	A"	1172	1119	2.69	4.57	0.75	0.86
24	A"	965	921	0.00	2.79	0.75	0.86
25	A"	949	906	1.89	0.11	0.75	0.86
26	A"	320	306	2.01	1.41	0.75	0.86
27	A"	248	236	0.06	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.886	1.016	0.000
C2	0.567	-0.067	0.000
C3	0.567	-0.900	1.265
C4	0.567	-0.900	-1.265
H5	1.416	0.618	0.000
H6	1.467	-1.522	1.291
H7	1.467	-1.522	-1.291
H8	0.557	-0.269	2.155
H9	0.557	-0.269	-2.155
H10	-0.306	-1.555	1.294
H11	-0.306	-1.555	-1.294

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8132	2.7172	2.7172	2.3370	3.6943	3.6943	2.8947	2.8947	2.9368	2.9368
C2	1.8132		1.5138	1.5138	1.0910	2.1430	2.1430	2.1641	2.1641	2.1567	2.1567
C3	2.7172	1.5138		2.5291	2.1501	1.0942	2.7802	1.0908	3.4768	1.0922	2.7821
C4	2.7172	1.5138	2.5291		2.1501	2.7802	1.0942	3.4768	1.0908	2.7821	1.0922
H5	2.3370	1.0910	2.1501	2.1501		2.4998	2.4998	2.4834	2.4834	3.0600	3.0600
H6	3.6943	2.1430	1.0942	2.7802	2.4998		2.5828	1.7725	3.7778	1.7730	3.1353
H7	3.6943	2.1430	2.7802	1.0942	2.4998	2.5828		3.7778	1.7725	3.1353	1.7730
H8	2.8947	2.1641	1.0908	3.4768	2.4834	1.7725	3.7778		4.3093	1.7715	3.7808
H9	2.8947	2.1641	3.4768	1.0908	2.4834	3.7778	1.7725	4.3093		3.7808	1.7715
H10	2.9368	2.1567	1.0922	2.7821	3.0600	1.7730	3.1353	1.7715	3.7808		2.5888
H11	2.9368	2.1567	2.7821	1.0922	3.0600	3.1353	1.7730	3.7808	1.7715	2.5888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.179	Cl1	C2	C4	109.179
Cl1	C3	H5	55.938	C2	C3	H6	109.459
C2	C3	H8	111.341	C2	C3	H10	110.663
C2	C4	H7	109.459	C2	C4	H9	111.341
C2	C4	H11	110.663	C3	C2	C4	113.298
C3	C2	H5	110.202	C4	C2	H5	110.202
H6	C3	H8	108.433	H6	C3	H10	108.375
H7	C4	H9	108.433	H7	C4	H11	108.375
H8	C3	H10	108.493	H9	C4	H11	108.493

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

using model chemistry: B1B95/6-31G**

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	-0.090
2	C	-0.252
3	C	-0.476
4	C	-0.476
5	H	0.210
6	H	0.171
7	H	0.171
8	H	0.188
9	H	0.188
10	H	0.183
11	H	0.183

	x	y	z	Total
	1.769	-1.480	0.000	2.307
CHELPG
AIM
ESP

	x	y	z
x	6.401	-1.179	0.000
y	-1.179	6.375	0.000
z	0.000	0.000	5.913

<r²>	119.122
(<r²>)^1/2	10.914

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

using model chemistry: B1B95/6-31G**

States and conformations

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