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	hartrees
Energy at 0K	-618.036409
Energy at 298.15K	-618.046297
Nuclear repulsion energy	218.896986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	2997	32.54
2	A'	3113	2963	24.38
3	A'	3073	2925	25.34
4	A'	3064	2916	27.52
5	A'	3052	2905	22.87
6	A'	1518	1444	9.23
7	A'	1505	1433	2.82
8	A'	1500	1427	0.84
9	A'	1495	1423	0.80
10	A'	1425	1357	3.78
11	A'	1406	1338	9.53
12	A'	1355	1290	20.23
13	A'	1276	1214	10.12
14	A'	1135	1081	2.48
15	A'	1085	1033	1.76
16	A'	1050	999	5.30
17	A'	918	874	1.49
18	A'	761	725	48.42
19	A'	398	379	1.48
20	A'	337	321	2.88
21	A'	158	150	1.74
22	A"	3179	3025	13.77
23	A"	3143	2992	45.52
24	A"	3122	2971	12.71
25	A"	3088	2939	7.42
26	A"	1510	1437	10.27
27	A"	1335	1270	0.16
28	A"	1316	1253	1.25
29	A"	1238	1178	0.51
30	A"	1118	1064	0.38
31	A"	938	893	1.13
32	A"	797	759	0.00
33	A"	746	710	4.29
34	A"	255	243	0.03
35	A"	113	107	0.28
36	A"	110	105	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.179	-0.989	0.000
H2	0.715	-1.330	0.887
H3	0.715	-1.330	-0.887
C4	0.000	0.516	0.000
H5	-0.584	0.810	0.879
H6	-0.584	0.810	-0.879
C7	1.343	1.245	0.000
H8	1.926	0.938	-0.877
H9	1.926	0.938	0.877
C10	1.186	2.762	0.000
H11	0.637	3.102	-0.883
H12	0.637	3.102	0.883
H13	2.158	3.261	0.000
Cl14	-1.400	-1.853	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0912	1.0912	1.5157	2.1428	2.1428	2.5194	2.7452	2.7452	3.8837	4.2106	4.2106	4.6889	1.7995
H2	1.0912		1.7734	2.1693	2.5039	3.0638	2.7948	3.1177	2.5708	4.2130	4.7731	4.4329	4.8937	2.3525
H3	1.0912	1.7734		2.1693	3.0638	2.5039	2.7948	2.5708	3.1177	4.2130	4.4329	4.7731	4.8937	2.3525
C4	1.5157	2.1693	2.1693		1.0955	1.0955	1.5284	2.1581	2.1581	2.5396	2.8060	2.8060	3.4922	2.7520
H5	2.1428	2.5039	3.0638	1.0955		1.7576	2.1627	3.0663	2.5136	2.7775	3.1383	2.5971	3.7819	2.9209
H6	2.1428	3.0638	2.5039	1.0955	1.7576		2.1627	2.5136	3.0663	2.7775	2.5971	3.1383	3.7819	2.9209
C7	2.5194	2.7948	2.7948	1.5284	2.1627	2.1627		1.0970	1.0970	1.5248	2.1745	2.1745	2.1749	4.1381
H8	2.7452	3.1177	2.5708	2.1581	3.0663	2.5136	1.0970		1.7545	2.1549	2.5192	3.0733	2.4944	4.4296
H9	2.7452	2.5708	3.1177	2.1581	2.5136	3.0663	1.0970	1.7545		2.1549	3.0733	2.5192	2.4944	4.4296
C10	3.8837	4.2130	4.2130	2.5396	2.7775	2.7775	1.5248	2.1549	2.1549		1.0942	1.0942	1.0932	5.2900
H11	4.2106	4.7731	4.4329	2.8060	3.1383	2.5971	2.1745	2.5192	3.0733	1.0942		1.7661	1.7663	5.4301
H12	4.2106	4.4329	4.7731	2.8060	2.5971	3.1383	2.1745	3.0733	2.5192	1.0942	1.7661		1.7663	5.4301
H13	4.6889	4.8937	4.8937	3.4922	3.7819	3.7819	2.1749	2.4944	2.4944	1.0932	1.7663	1.7663		6.2306
Cl14	1.7995	2.3525	2.3525	2.7520	2.9209	2.9209	4.1381	4.4296	4.4296	5.2900	5.4301	5.4301	6.2306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.236	C1	C4	H6	109.236
C1	C4	C7	111.712	H2	C1	H3	108.705
H2	C1	C4	111.607	H2	C1	Cl14	106.349
H3	C1	C4	111.607	H3	C1	Cl14	106.349
C4	C1	Cl14	111.932	C4	C7	H8	109.474
C4	C7	H9	109.474	C4	C7	C10	112.561
H5	C4	H6	106.681	H5	C4	C7	109.921
H6	C4	C7	109.921	C7	C10	H11	111.185
C7	C10	H12	111.185	C7	C10	H13	111.280
H8	C7	H9	106.201	H8	C7	C10	109.465
H9	C7	C10	109.465	H11	C10	H12	107.611
H11	C10	H13	107.700	H12	C10	H13	107.700

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.576
2	H	0.211
3	H	0.211
4	C	-0.182
5	H	0.182
6	H	0.182
7	C	-0.244
8	H	0.165
9	H	0.165
10	C	-0.659
11	H	0.169
12	H	0.169
13	H	0.171
14	Cl	0.037

	x	y	z	Total
	1.988	1.451	0.000	2.461
CHELPG
AIM
ESP

<r²>	256.726
(<r²>)^1/2	16.023

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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