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	hartrees
Energy at 0K	-578.760642
Energy at 298.15K
HF Energy	-578.760642
Nuclear repulsion energy	157.621692

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'	3053	3053	32.14	96.78	0.57	0.73
2	A'	3023	3023	28.40	90.71	0.01	0.03
3	A'	2994	2994	12.08	116.32	0.09	0.16
4	A'	2979	2979	26.04	204.36	0.00	0.00
5	A'	1481	1481	6.09	0.37	0.75	0.85
6	A'	1466	1466	0.61	4.88	0.73	0.84
7	A'	1458	1458	1.21	8.37	0.74	0.85
8	A'	1383	1383	1.98	0.09	0.58	0.73
9	A'	1337	1337	4.44	3.66	0.35	0.52
10	A'	1258	1258	24.31	1.58	0.40	0.57
11	A'	1096	1096	0.45	3.94	0.14	0.25
12	A'	1009	1009	1.76	11.90	0.35	0.52
13	A'	886	886	12.53	1.08	0.09	0.17
14	A'	696	696	43.43	17.73	0.22	0.36
15	A'	352	352	3.90	6.76	0.20	0.33
16	A'	233	233	2.03	0.44	0.47	0.64
17	A"	3082	3082	22.75	32.12	0.75	0.86
18	A"	3047	3047	35.73	6.76	0.75	0.86
19	A"	3022	3022	0.01	127.28	0.75	0.86
20	A"	1471	1471	6.99	5.15	0.75	0.86
21	A"	1297	1297	0.02	4.00	0.75	0.86
22	A"	1223	1223	0.27	0.59	0.75	0.86
23	A"	1071	1071	0.74	0.42	0.75	0.86
24	A"	858	858	0.08	0.24	0.75	0.86
25	A"	741	741	3.02	0.05	0.75	0.86
26	A"	228	228	0.01	0.03	0.75	0.86
27	A"	115	115	1.45	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.586	0.000
C2	0.918	-0.625	0.000
C3	2.391	-0.198	0.000
Cl4	-1.756	0.104	0.000
H5	0.141	1.203	0.889
H6	0.141	1.203	-0.889
H7	0.701	-1.240	-0.880
H8	0.701	-1.240	0.880
H9	3.046	-1.074	0.000
H10	2.632	0.400	-0.885
H11	2.632	0.400	0.885

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5194	2.5160	1.8206	1.0918	1.0918	2.1447	2.1447	3.4693	2.7829	2.7829
C2	1.5194		1.5332	2.7713	2.1763	2.1763	1.0952	1.0952	2.1752	2.1844	2.1844
C3	2.5160	1.5332		4.1574	2.7958	2.7958	2.1708	2.1708	1.0941	1.0956	1.0956
Cl4	1.8206	2.7713	4.1574		2.3657	2.3657	2.9357	2.9357	4.9445	4.4856	4.4856
H5	1.0918	2.1763	2.7958	2.3657		1.7790	3.0681	2.5065	3.7972	3.1621	2.6169
H6	1.0918	2.1763	2.7958	2.3657	1.7790		2.5065	3.0681	3.7972	2.6169	3.1621
H7	2.1447	1.0952	2.1708	2.9357	3.0681	2.5065		1.7599	2.5100	2.5329	3.0874
H8	2.1447	1.0952	2.1708	2.9357	2.5065	3.0681	1.7599		2.5100	3.0874	2.5329
H9	3.4693	2.1752	1.0941	4.9445	3.7972	3.7972	2.5100	2.5100		1.7691	1.7691
H10	2.7829	2.1844	1.0956	4.4856	3.1621	2.6169	2.5329	3.0874	1.7691		1.7708
H11	2.7829	2.1844	1.0956	4.4856	2.6169	3.1621	3.0874	2.5329	1.7691	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.019	C1	C2	H7	109.151
C1	C2	H8	109.151	C2	C1	Cl4	111.825
C2	C1	H5	111.868	C2	C1	H6	111.868
C2	C3	H9	110.665	C2	C3	H10	111.303
C2	C3	H11	111.303	C3	C2	H7	110.250
C3	C2	H8	110.250	Cl4	C1	H5	105.910
Cl4	C1	H6	105.910	H5	C1	H6	109.113
H7	C2	H8	106.923	H9	C3	H10	107.789
H9	C3	H11	107.789	H10	C3	H11	107.835

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

using model chemistry: B97D3/daug-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	C	0.438
2	C	-0.041
3	C	-0.723
4	Cl	-1.029
5	H	0.229
6	H	0.229
7	H	0.234
8	H	0.234
9	H	0.065
10	H	0.182
11	H	0.182

	x	y	z	Total
	2.287	0.272	0.000	2.303
CHELPG
AIM
ESP

	x	y	z
x	10.595	-0.059	0.000
y	-0.059	7.623	0.000
z	0.000	0.000	7.167

<r²>	154.020
(<r²>)^1/2	12.410

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

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

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