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	hartrees
Energy at 0K	-617.939695
Energy at 298.15K	-617.949421
Nuclear repulsion energy	215.426423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3019	3024	37.53
2	A'	2990	2995	26.83
3	A'	2953	2957	33.60
4	A'	2947	2952	19.78
5	A'	2929	2934	24.30
6	A'	1448	1450	2.56
7	A'	1433	1436	0.37
8	A'	1425	1427	0.33
9	A'	1422	1425	0.76
10	A'	1363	1365	0.89
11	A'	1339	1342	5.77
12	A'	1289	1291	8.60
13	A'	1212	1214	25.81
14	A'	1084	1085	0.94
15	A'	1028	1030	1.74
16	A'	993	995	5.08
17	A'	879	881	0.61
18	A'	687	688	48.49
19	A'	385	386	1.63
20	A'	317	318	3.77
21	A'	152	152	1.38
22	A"	3049	3054	23.57
23	A"	3013	3018	51.20
24	A"	2990	2994	15.00
25	A"	2953	2958	9.78
26	A"	1433	1435	5.21
27	A"	1283	1285	0.23
28	A"	1260	1262	0.43
29	A"	1184	1186	0.41
30	A"	1051	1053	0.20
31	A"	902	904	0.85
32	A"	774	775	0.00
33	A"	735	736	3.76
34	A"	255	256	0.03
35	A"	115	116	0.29
36	A"	107	107	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.206	-0.993	0.000
H2	0.748	-1.340	0.900
H3	0.748	-1.340	-0.900
C4	0.000	0.524	0.000
H5	-0.599	0.812	0.890
H6	-0.599	0.812	-0.890
C7	1.344	1.290	0.000
H8	1.942	0.988	-0.889
H9	1.942	0.988	0.889
C10	1.159	2.820	0.000
H11	0.596	3.159	-0.895
H12	0.596	3.159	0.895
H13	2.137	3.344	0.000
Cl14	-1.398	-1.908	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.1067	1.1067	1.5310	2.1674	2.1674	2.5508	2.7799	2.7799	3.9305	4.2653	4.2653	4.7473	1.8464
H2	1.1067		1.8007	2.2015	2.5389	3.1069	2.8436	3.1701	2.6171	4.2770	4.8470	4.5022	4.9685	2.3948
H3	1.1067	1.8007		2.2015	3.1069	2.5389	2.8436	2.6171	3.1701	4.2770	4.5022	4.8470	4.9685	2.3948
C4	1.5310	2.2015	2.2015		1.1112	1.1112	1.5467	2.1856	2.1856	2.5721	2.8459	2.8459	3.5379	2.8052
H5	2.1674	2.5389	3.1069	1.1112		1.7808	2.1904	3.1074	2.5476	2.8143	3.1825	2.6344	3.8330	2.9709
H6	2.1674	3.1069	2.5389	1.1112	1.7808		2.1904	2.5476	3.1074	2.8143	2.6344	3.1825	3.8330	2.9709
C7	2.5508	2.8436	2.8436	1.5467	2.1904	2.1904		1.1131	1.1131	1.5414	2.2031	2.2031	2.2017	4.2123
H8	2.7799	3.1701	2.6171	2.1856	3.1074	2.5476	1.1131		1.7773	2.1819	2.5546	3.1158	2.5256	4.5090
H9	2.7799	2.6171	3.1701	2.1856	2.5476	3.1074	1.1131	1.7773		2.1819	3.1158	2.5546	2.5256	4.5090
C10	3.9305	4.2770	4.2770	2.5721	2.8143	2.8143	1.5414	2.1819	2.1819		1.1105	1.1105	1.1089	5.3753
H11	4.2653	4.8470	4.5022	2.8459	3.1825	2.6344	2.2031	2.5546	3.1158	1.1105		1.7904	1.7913	5.5183
H12	4.2653	4.5022	4.8470	2.8459	2.6344	3.1825	2.2031	3.1158	2.5546	1.1105	1.7904		1.7913	5.5183
H13	4.7473	4.9685	4.9685	3.5379	3.8330	3.8330	2.2017	2.5256	2.5256	1.1089	1.7913	1.7913		6.3305
Cl14	1.8464	2.3948	2.3948	2.8052	2.9709	2.9709	4.2123	4.5090	4.5090	5.3753	5.5183	5.5183	6.3305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.198	C1	C4	H6	109.198
C1	C4	C7	111.947	H2	C1	H3	108.881
H2	C1	C4	112.155	H2	C1	Cl14	105.628
H3	C1	C4	112.155	H3	C1	Cl14	105.628
C4	C1	Cl14	111.977	C4	C7	H8	109.430
C4	C7	H9	109.430	C4	C7	C10	112.796
H5	C4	H6	106.518	H5	C4	C7	109.912
H6	C4	C7	109.912	C7	C10	H11	111.322
C7	C10	H12	111.322	C7	C10	H13	111.300
H8	C7	H9	105.948	H8	C7	C10	109.503
H9	C7	C10	109.503	H11	C10	H12	107.444
H11	C10	H13	107.627	H12	C10	H13	107.627

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

using model chemistry: BLYP/cc-pVDZ

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	-0.028
2	H	0.049
3	H	0.049
4	C	0.050
5	H	0.007
6	H	0.007
7	C	-0.022
8	H	-0.003
9	H	-0.003
10	C	0.023
11	H	0.010
12	H	0.010
13	H	0.003
14	Cl	-0.152

	x	y	z	Total
	1.784	1.374	0.000	2.252
CHELPG
AIM
ESP

	x	y	z
x	9.023	1.787	0.000
y	1.787	9.931	0.000
z	0.000	0.000	6.970

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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