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	hartrees
Energy at 0K	-576.993993
Energy at 298.15K	-577.001541
HF Energy	-576.993993
Nuclear repulsion energy	159.399582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3026	12.62
2	A'	3001	2967	25.07
3	A'	2980	2946	7.36
4	A'	2969	2935	12.35
5	A'	1437	1421	14.65
6	A'	1420	1404	1.94
7	A'	1414	1398	2.23
8	A'	1348	1332	7.66
9	A'	1319	1304	12.24
10	A'	1228	1214	15.60
11	A'	1111	1099	0.61
12	A'	1055	1042	1.46
13	A'	903	892	20.98
14	A'	748	740	30.17
15	A'	362	358	2.61
16	A'	225	222	2.07
17	A"	3063	3028	14.87
18	A"	3044	3009	13.94
19	A"	3016	2981	0.07
20	A"	1423	1407	14.16
21	A"	1268	1253	0.00
22	A"	1194	1181	0.29
23	A"	1050	1038	2.03
24	A"	842	832	0.25
25	A"	735	727	4.70
26	A"	215	213	0.01
27	A"	116	115	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.575	0.000
C2	0.901	-0.621	0.000
C3	2.350	-0.200	0.000
Cl4	-1.728	0.107	0.000
H5	0.161	1.197	0.892
H6	0.161	1.197	-0.892
H7	0.676	-1.242	-0.883
H8	0.676	-1.242	0.883
H9	3.021	-1.070	0.000
H10	2.593	0.405	-0.888
H11	2.593	0.405	0.888

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.4977	2.4745	1.7906	1.0995	1.0995	2.1299	2.1299	3.4402	2.7459	2.7459
C2	1.4977		1.5091	2.7284	2.1567	2.1567	1.1022	1.1022	2.1673	2.1689	2.1689
C3	2.4745	1.5091		4.0900	2.7462	2.7462	2.1603	2.1603	1.0990	1.1015	1.1015
Cl4	1.7906	2.7284	4.0900		2.3565	2.3565	2.8947	2.8947	4.8934	4.4216	4.4216
H5	1.0995	2.1567	2.7462	2.3565		1.7845	3.0601	2.4926	3.7577	3.1164	2.5579
H6	1.0995	2.1567	2.7462	2.3565	1.7845		2.4926	3.0601	3.7577	2.5579	3.1164
H7	2.1299	1.1022	2.1603	2.8947	3.0601	2.4926		1.7657	2.5118	2.5270	3.0857
H8	2.1299	1.1022	2.1603	2.8947	2.4926	3.0601	1.7657		2.5118	3.0857	2.5270
H9	3.4402	2.1673	1.0990	4.8934	3.7577	3.7577	2.5118	2.5118		1.7743	1.7743
H10	2.7459	2.1689	1.1015	4.4216	3.1164	2.5579	2.5270	3.0857	1.7743		1.7758
H11	2.7459	2.1689	1.1015	4.4216	2.5579	3.1164	3.0857	2.5270	1.7743	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.767	C1	C2	H7	109.070
C1	C2	H8	109.070	C2	C1	Cl4	111.836
C2	C1	H5	111.352	C2	C1	H6	111.352
C2	C3	H9	111.428	C2	C3	H10	111.410
C2	C3	H11	111.410	C3	C2	H7	110.683
C3	C2	H8	110.683	Cl4	C1	H5	106.791
Cl4	C1	H6	106.791	H5	C1	H6	108.480
H7	C2	H8	106.453	H9	C3	H10	107.473
H9	C3	H11	107.473	H10	C3	H11	107.429

All results from a given calculation for CH₂ClCH₂CH₃ (Propane, 1-chloro-)

using model chemistry: SVWN/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	C	-0.351
2	C	-0.333
3	C	-0.505
4	Cl	-0.093
5	H	0.201
6	H	0.201
7	H	0.183
8	H	0.183
9	H	0.186
10	H	0.163
11	H	0.163

	x	y	z	Total
	2.179	0.273	0.000	2.196
CHELPG
AIM
ESP

	x	y	z
x	9.365	0.027	0.000
y	0.027	6.542	0.000
z	0.000	0.000	6.204

<r²>	150.405
(<r²>)^1/2	12.264

All results from a given calculation for CH2ClCH2CH3 (Propane, 1-chloro-)

using model chemistry: SVWN/TZVP

States and conformations

All results from a given calculation for CH₂ClCH₂CH₃ (Propane, 1-chloro-)