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	hartrees
Energy at 0K	-615.001197
Energy at 298.15K	-615.011038
Nuclear repulsion energy	214.887498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3021	13.62
2	A'	3117	3008	28.27
3	A'	3072	2964	14.69
4	A'	3050	2943	21.44
5	A'	3043	2936	15.10
6	A'	1573	1517	9.10
7	A'	1559	1505	3.80
8	A'	1550	1496	0.66
9	A'	1534	1480	2.22
10	A'	1465	1413	3.72
11	A'	1405	1356	2.80
12	A'	1371	1323	15.57
13	A'	1286	1241	22.98
14	A'	1136	1096	7.55
15	A'	1045	1008	6.36
16	A'	1007	972	6.37
17	A'	907	875	0.44
18	A'	672	649	54.89
19	A'	399	385	2.17
20	A'	319	308	5.55
21	A'	155	150	2.24
22	A"	3202	3089	8.79
23	A"	3122	3012	49.76
24	A"	3109	3000	1.48
25	A"	3071	2963	4.53
26	A"	1567	1512	9.27
27	A"	1375	1326	0.05
28	A"	1350	1303	0.70
29	A"	1260	1216	0.67
30	A"	1110	1071	0.00
31	A"	958	925	1.73
32	A"	814	785	0.00
33	A"	764	737	7.16
34	A"	246	237	0.07
35	A"	118	114	0.63
36	A"	107	103	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.292	-0.974	0.000
H2	0.808	-1.308	0.898
H3	0.808	-1.308	-0.898
C4	0.000	0.520	0.000
H5	-0.593	0.775	0.885
H6	-0.593	0.775	-0.885
C7	1.316	1.338	0.000
H8	1.909	1.072	-0.884
H9	1.909	1.072	0.884
C10	1.038	2.857	0.000
H11	0.463	3.143	-0.888
H12	0.463	3.143	0.888
H13	1.975	3.423	0.000
Cl14	-1.354	-1.955	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0888	1.0888	1.5223	2.1506	2.1506	2.5285	2.7544	2.7544	3.9026	4.2152	4.2152	4.7084	1.9160
H2	1.0888		1.7966	2.1916	2.5107	3.0798	2.8403	3.1715	2.6232	4.2669	4.8088	4.4648	4.9555	2.4291
H3	1.0888	1.7966		2.1916	3.0798	2.5107	2.8403	2.6232	3.1715	4.2669	4.4648	4.8088	4.9555	2.4291
C4	1.5223	2.1916	2.1916		1.0956	1.0956	1.5491	2.1755	2.1755	2.5566	2.8076	2.8076	3.5113	2.8213
H5	2.1506	2.5107	3.0798	1.0956		1.7707	2.1778	3.0792	2.5198	2.7885	3.1411	2.5927	3.7935	2.9693
H6	2.1506	3.0798	2.5107	1.0956	1.7707		2.1778	2.5198	3.0792	2.7885	2.5927	3.1411	3.7935	2.9693
C7	2.5285	2.8403	2.8403	1.5491	2.1778	2.1778		1.0978	1.0978	1.5438	2.1849	2.1849	2.1871	4.2392
H8	2.7544	3.1715	2.6232	2.1755	3.0792	2.5198	1.0978		1.7687	2.1736	2.5258	3.0855	2.5125	4.5385
H9	2.7544	2.6232	3.1715	2.1755	2.5198	3.0792	1.0978	1.7687		2.1736	3.0855	2.5258	2.5125	4.5385
C10	3.9026	4.2669	4.2669	2.5566	2.7885	2.7885	1.5438	2.1736	2.1736		1.0959	1.0959	1.0952	5.3734
H11	4.2152	4.8088	4.4648	2.8076	3.1411	2.5927	2.1849	2.5258	3.0855	1.0959		1.7758	1.7758	5.4846
H12	4.2152	4.4648	4.8088	2.8076	2.5927	3.1411	2.1849	3.0855	2.5258	1.0959	1.7758		1.7758	5.4846
H13	4.7084	4.9555	4.9555	3.5113	3.7935	3.7935	2.1871	2.5125	2.5125	1.0952	1.7758	1.7758		6.3253
Cl14	1.9160	2.4291	2.4291	2.8213	2.9693	2.9693	4.2392	4.5385	4.5385	5.3734	5.4846	5.4846	6.3253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.395	C1	C4	H6	109.395
C1	C4	C7	110.823	H2	C1	H3	111.179
H2	C1	C4	113.098	H2	C1	Cl14	104.490
H3	C1	C4	113.098	H3	C1	Cl14	104.490
C4	C1	Cl14	109.756	C4	C7	H8	109.372
C4	C7	H9	109.372	C4	C7	C10	111.506
H5	C4	H6	107.820	H5	C4	C7	109.675
H6	C4	C7	109.675	C7	C10	H11	110.581
C7	C10	H12	110.581	C7	C10	H13	110.796
H8	C7	H9	107.328	H8	C7	C10	109.584
H9	C7	C10	109.584	H11	C10	H12	108.230
H11	C10	H13	108.281	H12	C10	H13	108.281

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.507	-0.231
2	H	0.249	0.158
3	H	0.249	0.158
4	C	-0.368	0.001
5	H	0.215	0.056
6	H	0.215	0.056
7	C	-0.384	0.080
8	H	0.193	0.008
9	H	0.193	0.008
10	C	-0.550	-0.345
11	H	0.192	0.090
12	H	0.192	0.090
13	H	0.193	0.101
14	Cl	-0.083	-0.229

	x	y	z	Total
	2.328	1.905	0.000	3.008
CHELPG
AIM
ESP	2.363	1.901	0.000	3.033

	x	y	z
x	7.980	1.945	0.000
y	1.945	8.538	0.000
z	0.000	0.000	5.870

<r²>	264.744
(<r²>)^1/2	16.271

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

using model chemistry: B3LYP/3-21G

States and conformations

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