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	hartrees
Energy at 0K	-618.000344
Energy at 298.15K	-618.010191
Nuclear repulsion energy	219.086132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3005	30.29
2	A'	3106	2965	24.80
3	A'	3072	2933	21.82
4	A'	3062	2923	24.98
5	A'	3051	2913	18.75
6	A'	1517	1449	5.00
7	A'	1505	1437	1.89
8	A'	1497	1429	0.79
9	A'	1493	1426	0.43
10	A'	1421	1357	2.02
11	A'	1399	1336	8.65
12	A'	1344	1283	17.01
13	A'	1263	1206	12.89
14	A'	1131	1080	2.14
15	A'	1081	1032	1.49
16	A'	1047	999	5.48
17	A'	914	873	1.72
18	A'	755	721	47.75
19	A'	389	371	1.54
20	A'	332	317	3.02
21	A'	153	146	1.66
22	A"	3171	3028	18.31
23	A"	3143	3001	42.89
24	A"	3122	2981	11.53
25	A"	3088	2948	7.41
26	A"	1508	1440	7.39
27	A"	1328	1268	0.15
28	A"	1308	1249	1.03
29	A"	1233	1177	0.44
30	A"	1110	1060	0.33
31	A"	931	889	1.32
32	A"	790	755	0.00
33	A"	743	709	4.77
34	A"	256	244	0.02
35	A"	116	111	0.80
36	A"	109	104	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.180	-0.988	0.000
H2	0.717	-1.328	0.886
H3	0.717	-1.328	-0.886
C4	0.000	0.516	0.000
H5	-0.584	0.809	0.878
H6	-0.584	0.809	-0.878
C7	1.343	1.243	0.000
H8	1.924	0.935	-0.877
H9	1.924	0.935	0.877
C10	1.185	2.758	0.000
H11	0.635	3.097	-0.882
H12	0.635	3.097	0.882
H13	2.156	3.259	0.000
Cl14	-1.399	-1.851	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0908	1.0908	1.5144	2.1406	2.1406	2.5159	2.7401	2.7401	3.8784	4.2036	4.2036	4.6837	1.7992
H2	1.0908		1.7722	2.1681	2.5019	3.0615	2.7911	3.1124	2.5652	4.2077	4.7663	4.4261	4.8885	2.3526
H3	1.0908	1.7722		2.1681	3.0615	2.5019	2.7911	2.5652	3.1124	4.2077	4.4261	4.7663	4.8885	2.3526
C4	1.5144	2.1681	2.1681		1.0946	1.0946	1.5270	2.1556	2.1556	2.5360	2.8006	2.8006	3.4885	2.7496
H5	2.1406	2.5019	3.0615	1.0946		1.7568	2.1613	3.0636	2.5111	2.7747	3.1338	2.5924	3.7786	2.9175
H6	2.1406	3.0615	2.5019	1.0946	1.7568		2.1613	2.5111	3.0636	2.7747	2.5924	3.1338	3.7786	2.9175
C7	2.5159	2.7911	2.7911	1.5270	2.1613	2.1613		1.0962	1.0962	1.5232	2.1716	2.1716	2.1733	4.1342
H8	2.7401	3.1124	2.5652	2.1556	3.0636	2.5111	1.0962		1.7531	2.1540	2.5173	3.0709	2.4945	4.4242
H9	2.7401	2.5652	3.1124	2.1556	2.5111	3.0636	1.0962	1.7531		2.1540	3.0709	2.5173	2.4945	4.4242
C10	3.8784	4.2077	4.2077	2.5360	2.7747	2.7747	1.5232	2.1540	2.1540		1.0934	1.0934	1.0923	5.2841
H11	4.2036	4.7663	4.4261	2.8006	3.1338	2.5924	2.1716	2.5173	3.0709	1.0934		1.7647	1.7655	5.4221
H12	4.2036	4.4261	4.7663	2.8006	2.5924	3.1338	2.1716	3.0709	2.5173	1.0934	1.7647		1.7655	5.4221
H13	4.6837	4.8885	4.8885	3.4885	3.7786	3.7786	2.1733	2.4945	2.4945	1.0923	1.7655	1.7655		6.2246
Cl14	1.7992	2.3526	2.3526	2.7496	2.9175	2.9175	4.1342	4.4242	4.4242	5.2841	5.4221	5.4221	6.2246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.205	C1	C4	H6	109.205
C1	C4	C7	111.631	H2	C1	H3	108.651
H2	C1	C4	111.626	H2	C1	Cl14	106.391
H3	C1	C4	111.626	H3	C1	Cl14	106.391
C4	C1	Cl14	111.867	C4	C7	H8	109.423
C4	C7	H9	109.423	C4	C7	C10	112.490
H5	C4	H6	106.738	H5	C4	C7	109.967
H6	C4	C7	109.967	C7	C10	H11	111.116
C7	C10	H12	111.116	C7	C10	H13	111.323
H8	C7	H9	106.190	H8	C7	C10	109.558
H9	C7	C10	109.558	H11	C10	H12	107.606
H11	C10	H13	107.753	H12	C10	H13	107.753

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

using model chemistry: B1B95/6-31G**

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	-0.339
2	H	0.170
3	H	0.170
4	C	-0.208
5	H	0.137
6	H	0.137
7	C	-0.231
8	H	0.119
9	H	0.119
10	C	-0.362
11	H	0.124
12	H	0.124
13	H	0.124
14	Cl	-0.085

	x	y	z
x	8.378	1.596	0.000
y	1.596	8.921	0.000
z	0.000	0.000	6.590

<r²>	255.747
(<r²>)^1/2	15.992

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

using model chemistry: B1B95/6-31G**

States and conformations

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