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	hartrees
Energy at 0K	-616.291416
Energy at 298.15K	-616.301549
HF Energy	-616.291416
Nuclear repulsion energy	219.552925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	2929	37.32
2	A'	3219	2918	48.97
3	A'	3174	2877	26.76
4	A'	3157	2861	23.85
5	A'	3146	2852	35.52
6	A'	1631	1478	5.94
7	A'	1618	1466	1.82
8	A'	1614	1463	0.61
9	A'	1608	1458	0.77
10	A'	1540	1396	1.85
11	A'	1529	1386	7.17
12	A'	1464	1327	15.83
13	A'	1376	1248	20.91
14	A'	1209	1095	1.33
15	A'	1125	1019	1.28
16	A'	1085	984	2.62
17	A'	965	875	0.06
18	A'	789	715	63.97
19	A'	423	383	1.25
20	A'	353	320	3.60
21	A'	169	153	1.66
22	A"	3287	2979	21.32
23	A"	3220	2918	92.84
24	A"	3205	2905	0.00
25	A"	3167	2870	9.02
26	A"	1615	1464	6.54
27	A"	1437	1303	0.17
28	A"	1417	1284	0.62
29	A"	1337	1212	0.13
30	A"	1198	1086	0.26
31	A"	1003	909	0.47
32	A"	850	771	0.00
33	A"	791	717	2.48
34	A"	265	240	0.05
35	A"	120	108	0.31
36	A"	113	103	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.181	-0.992	0.000
H2	0.708	-1.331	0.876
H3	0.708	-1.331	-0.876
C4	0.000	0.513	0.000
H5	-0.579	0.801	0.870
H6	-0.579	0.801	-0.870
C7	1.339	1.250	0.000
H8	1.917	0.950	-0.869
H9	1.917	0.950	0.869
C10	1.179	2.766	0.000
H11	0.634	3.101	-0.875
H12	0.634	3.101	0.875
H13	2.141	3.264	0.000
Cl14	-1.394	-1.855	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0773	1.0773	1.5163	2.1327	2.1327	2.5239	2.7460	2.7460	3.8890	4.2102	4.2102	4.6857	1.7949
H2	1.0773		1.7522	2.1613	2.4905	3.0414	2.7982	3.1160	2.5816	4.2168	4.7663	4.4330	4.8924	2.3361
H3	1.0773	1.7522		2.1613	3.0414	2.4905	2.7982	2.5816	3.1160	4.2168	4.4330	4.7663	4.8924	2.3361
C4	1.5163	2.1613	2.1613		1.0836	1.0836	1.5284	2.1494	2.1494	2.5429	2.8043	2.8043	3.4854	2.7475
H5	2.1327	2.4905	3.0414	1.0836		1.7393	2.1534	3.0453	2.5003	2.7766	3.1314	2.6003	3.7708	2.9105
H6	2.1327	3.0414	2.4905	1.0836	1.7393		2.1534	2.5003	3.0453	2.7766	2.6003	3.1314	3.7708	2.9105
C7	2.5239	2.7982	2.7982	1.5284	2.1534	2.1534		1.0858	1.0858	1.5248	2.1654	2.1654	2.1674	4.1360
H8	2.7460	3.1160	2.5816	2.1494	3.0453	2.5003	1.0858		1.7376	2.1449	2.5050	3.0522	2.4820	4.4247
H9	2.7460	2.5816	3.1160	2.1494	2.5003	3.0453	1.0858	1.7376		2.1449	3.0522	2.5050	2.4820	4.4247
C10	3.8890	4.2168	4.2168	2.5429	2.7766	2.7766	1.5248	2.1449	2.1449		1.0838	1.0838	1.0829	5.2887
H11	4.2102	4.7663	4.4330	2.8043	3.1314	2.6003	2.1654	2.5050	3.0522	1.0838		1.7503	1.7501	5.4253
H12	4.2102	4.4330	4.7663	2.8043	2.6003	3.1314	2.1654	3.0522	2.5050	1.0838	1.7503		1.7501	5.4253
H13	4.6857	4.8924	4.8924	3.4854	3.7708	3.7708	2.1674	2.4820	2.4820	1.0829	1.7501	1.7501		6.2200
Cl14	1.7949	2.3361	2.3361	2.7475	2.9105	2.9105	4.1360	4.4247	4.4247	5.2887	5.4253	5.4253	6.2200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.098	C1	C4	H6	109.098
C1	C4	C7	111.983	H2	C1	H3	108.821
H2	C1	C4	111.768	H2	C1	Cl14	106.144
H3	C1	C4	111.768	H3	C1	Cl14	106.144
C4	C1	Cl14	111.875	C4	C7	H8	109.441
C4	C7	H9	109.441	C4	C7	C10	112.788
H5	C4	H6	106.750	H5	C4	C7	109.884
H6	C4	C7	109.884	C7	C10	H11	111.088
C7	C10	H12	111.088	C7	C10	H13	111.305
H8	C7	H9	106.281	H8	C7	C10	109.340
H9	C7	C10	109.340	H11	C10	H12	107.695
H11	C10	H13	107.748	H12	C10	H13	107.748

All results from a given calculation for CH₂ClCH₂CH₂CH₃ (Butane, 1-chloro-)

using model chemistry: HF/Def2TZVPP

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	0.023
2	H	0.074
3	H	0.074
4	C	-0.060
5	H	0.044
6	H	0.044
7	C	-0.045
8	H	0.033
9	H	0.033
10	C	-0.182
11	H	0.051
12	H	0.051
13	H	0.063
14	Cl	-0.204

	x	y	z	Total
	2.011	1.431	0.000	2.469
CHELPG
AIM
ESP

	x	y	z
x	9.151	1.514	0.000
y	1.514	9.790	0.000
z	0.000	0.000	7.346

<r²>	255.972
(<r²>)^1/2	15.999

All results from a given calculation for CH2ClCH2CH2CH3 (Butane, 1-chloro-)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₂ClCH₂CH₂CH₃ (Butane, 1-chloro-)