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	hartrees
Energy at 0K	-578.443051
Energy at 298.15K	-578.450613
HF Energy	-578.443051
Nuclear repulsion energy	165.078538

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'	3063	3042	21.42	66.64	0.50	0.66
2	A'	3041	3020	32.90	100.62	0.74	0.85
3	A'	3007	2986	2.01	136.61	0.40	0.57
4	A'	2969	2949	21.54	327.03	0.02	0.03
5	A'	1454	1444	7.12	1.72	0.75	0.86
6	A'	1439	1429	9.62	10.64	0.74	0.85
7	A'	1365	1355	6.73	1.15	0.56	0.72
8	A'	1233	1224	25.35	5.84	0.71	0.83
9	A'	1144	1136	18.56	1.51	0.66	0.80
10	A'	1040	1032	15.07	4.20	0.41	0.58
11	A'	872	866	10.34	6.10	0.54	0.70
12	A'	599	594	26.80	13.73	0.24	0.38
13	A'	407	404	2.16	1.38	0.15	0.26
14	A'	324	322	2.14	1.63	0.58	0.73
15	A'	257	255	0.18	0.05	0.68	0.81
16	A"	3060	3039	12.09	44.32	0.75	0.86
17	A"	3034	3013	1.87	16.47	0.75	0.86
18	A"	2965	2944	11.16	6.56	0.75	0.86
19	A"	1433	1423	0.18	12.34	0.75	0.86
20	A"	1426	1416	2.22	3.54	0.75	0.86
21	A"	1350	1341	14.23	1.55	0.75	0.86
22	A"	1312	1303	1.67	1.91	0.75	0.86
23	A"	1120	1112	3.77	2.20	0.75	0.86
24	A"	919	913	0.37	0.68	0.75	0.86
25	A"	908	902	1.09	0.20	0.75	0.86
26	A"	309	307	1.70	1.50	0.75	0.86
27	A"	232	231	0.02	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.896	1.023	0.000
C2	0.574	-0.074	0.000
C3	0.574	-0.904	1.272
C4	0.574	-0.904	-1.272
H5	1.419	0.626	0.000
H6	1.481	-1.527	1.303
H7	1.481	-1.527	-1.303
H8	0.560	-0.267	2.165
H9	0.560	-0.267	-2.165
H10	-0.301	-1.568	1.304
H11	-0.301	-1.568	-1.304

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8342	2.7372	2.7372	2.3486	3.7220	3.7220	2.9105	2.9105	2.9608	2.9608
C2	1.8342		1.5187	1.5187	1.0976	2.1525	2.1525	2.1733	2.1733	2.1671	2.1671
C3	2.7372	1.5187		2.5436	2.1619	1.1010	2.8006	1.0968	3.4950	1.0985	2.8000
C4	2.7372	1.5187	2.5436		2.1619	2.8006	1.1010	3.4950	1.0968	2.8000	1.0985
H5	2.3486	1.0976	2.1619	2.1619		2.5179	2.5179	2.4944	2.4944	3.0776	3.0776
H6	3.7220	2.1525	1.1010	2.8006	2.5179		2.6069	1.7824	3.8030	1.7827	3.1585
H7	3.7220	2.1525	2.8006	1.1010	2.5179	2.6069		3.8030	1.7824	3.1585	1.7827
H8	2.9105	2.1733	1.0968	3.4950	2.4944	1.7824	3.8030		4.3293	1.7813	3.8030
H9	2.9105	2.1733	3.4950	1.0968	2.4944	3.8030	1.7824	4.3293		3.8030	1.7813
H10	2.9608	2.1671	1.0985	2.8000	3.0776	1.7827	3.1585	1.7813	3.8030		2.6077
H11	2.9608	2.1671	2.8000	1.0985	3.0776	3.1585	1.7827	3.8030	1.7813	2.6077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.085	Cl1	C2	C4	109.085
Cl1	C3	H5	55.810	C2	C3	H6	109.469
C2	C3	H8	111.372	C2	C3	H10	110.765
C2	C4	H7	109.469	C2	C4	H9	111.372
C2	C4	H11	110.765	C3	C2	C4	113.737
C3	C2	H5	110.414	C4	C2	H5	110.414
H6	C3	H8	108.388	H6	C3	H10	108.291
H7	C4	H9	108.388	H7	C4	H11	108.291
H8	C3	H10	108.473	H9	C4	H11	108.473

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.182
2	C	-0.023
3	C	-0.258
4	C	-0.258
5	H	0.113
6	H	0.092
7	H	0.092
8	H	0.110
9	H	0.110
10	H	0.103
11	H	0.103

	x	y	z	Total
	1.679	-1.396	0.000	2.184
CHELPG
AIM
ESP

	x	y	z
x	7.602	-1.281	0.000
y	-1.281	7.769	0.000
z	0.000	0.000	7.551

<r²>	120.900
(<r²>)^1/2	10.995

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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