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	hartrees
Energy at 0K	-578.714628
Energy at 298.15K	-578.722320
HF Energy	-578.714628
Nuclear repulsion energy	165.608740

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'	3142	3029	24.08	57.72	0.47	0.64
2	A'	3120	3009	33.11	92.81	0.73	0.85
3	A'	3094	2984	1.00	145.87	0.43	0.61
4	A'	3044	2935	20.49	313.58	0.01	0.03
5	A'	1503	1449	8.40	1.71	0.73	0.84
6	A'	1489	1435	9.81	12.78	0.73	0.85
7	A'	1420	1369	7.82	1.14	0.61	0.76
8	A'	1288	1242	33.83	7.29	0.74	0.85
9	A'	1185	1143	19.41	0.98	0.70	0.82
10	A'	1080	1042	16.64	4.79	0.44	0.61
11	A'	899	867	11.13	7.43	0.62	0.76
12	A'	621	599	31.35	16.42	0.30	0.46
13	A'	420	405	2.45	1.19	0.16	0.27
14	A'	336	324	1.91	1.47	0.66	0.80
15	A'	270	261	0.16	0.05	0.66	0.79
16	A"	3137	3025	12.24	42.52	0.75	0.86
17	A"	3112	3001	2.34	14.33	0.75	0.86
18	A"	3039	2931	11.28	3.87	0.75	0.86
19	A"	1482	1429	0.45	13.53	0.75	0.86
20	A"	1476	1423	2.06	4.64	0.75	0.86
21	A"	1405	1355	14.77	1.03	0.75	0.86
22	A"	1359	1310	1.20	3.11	0.75	0.86
23	A"	1154	1113	3.49	3.37	0.75	0.86
24	A"	953	919	0.33	1.62	0.75	0.86
25	A"	943	909	1.18	0.14	0.75	0.86
26	A"	320	309	1.96	1.42	0.75	0.86
27	A"	241	232	0.03	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.894	1.022	0.000
C2	0.572	-0.075	0.000
C3	0.572	-0.903	1.267
C4	0.572	-0.903	-1.267
H5	1.414	0.617	0.000
H6	1.473	-1.523	1.297
H7	1.473	-1.523	-1.297
H8	0.563	-0.270	2.155
H9	0.563	-0.270	-2.155
H10	-0.298	-1.561	1.302
H11	-0.298	-1.561	-1.302

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8312	2.7312	2.7312	2.3432	3.7097	3.7097	2.9042	2.9042	2.9532	2.9532
C2	1.8312		1.5134	1.5134	1.0904	2.1424	2.1424	2.1639	2.1639	2.1588	2.1588
C3	2.7312	1.5134		2.5343	2.1506	1.0943	2.7876	1.0904	3.4803	1.0919	2.7915
C4	2.7312	1.5134	2.5343		2.1506	2.7876	1.0943	3.4803	1.0904	2.7915	1.0919
H5	2.3432	1.0904	2.1506	2.1506		2.5033	2.5033	2.4813	2.4813	3.0615	3.0615
H6	3.7097	2.1424	1.0943	2.7876	2.5033		2.5937	1.7709	3.7836	1.7720	3.1456
H7	3.7097	2.1424	2.7876	1.0943	2.5033	2.5937		3.7836	1.7709	3.1456	1.7720
H8	2.9042	2.1639	1.0904	3.4803	2.4813	1.7709	3.7836		4.3102	1.7707	3.7896
H9	2.9042	2.1639	3.4803	1.0904	2.4813	3.7836	1.7709	4.3102		3.7896	1.7707
H10	2.9532	2.1588	1.0919	2.7915	3.0615	1.7720	3.1456	1.7707	3.7896		2.6045
H11	2.9532	2.1588	2.7915	1.0919	3.0615	3.1456	1.7720	3.7896	1.7707	2.6045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.130	Cl1	C2	C4	109.130
Cl1	C3	H5	55.854	C2	C3	H6	109.435
C2	C3	H8	111.377	C2	C3	H10	110.876
C2	C4	H7	109.435	C2	C4	H9	111.377
C2	C4	H11	110.876	C3	C2	C4	113.714
C3	C2	H5	110.319	C4	C2	H5	110.319
H6	C3	H8	108.311	H6	C3	H10	108.296
H7	C4	H9	108.311	H7	C4	H11	108.296
H8	C3	H10	108.457	H9	C4	H11	108.457

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

using model chemistry: B3PW91/TZVP

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	-0.166
2	C	-0.087
3	C	-0.354
4	C	-0.354
5	H	0.166
6	H	0.118
7	H	0.118
8	H	0.147
9	H	0.147
10	H	0.132
11	H	0.132

	x	y	z	Total
	1.797	-1.501	0.000	2.341
CHELPG
AIM
ESP

	x	y	z
x	7.196	-1.212	0.000
y	-1.212	7.250	0.000
z	0.000	0.000	6.865

<r²>	120.199
(<r²>)^1/2	10.964

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

using model chemistry: B3PW91/TZVP

States and conformations

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