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	hartrees
Energy at 0K	-616.277738
Energy at 298.15K	-616.287867
HF Energy	-616.277738
Nuclear repulsion energy	219.035756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	2949	34.21
2	A'	3226	2932	52.62
3	A'	3184	2893	25.67
4	A'	3163	2874	22.48
5	A'	3154	2866	39.97
6	A'	1634	1485	5.86
7	A'	1621	1473	1.40
8	A'	1618	1470	0.88
9	A'	1612	1465	1.04
10	A'	1543	1402	2.20
11	A'	1531	1391	9.41
12	A'	1467	1333	20.55
13	A'	1379	1253	24.21
14	A'	1210	1099	1.51
15	A'	1124	1021	1.32
16	A'	1085	986	2.74
17	A'	966	878	0.03
18	A'	786	714	70.56
19	A'	423	384	1.32
20	A'	352	320	4.10
21	A'	168	153	2.07
22	A"	3305	3003	20.57
23	A"	3229	2934	95.08
24	A"	3216	2922	1.71
25	A"	3177	2886	10.13
26	A"	1617	1470	7.01
27	A"	1439	1307	0.15
28	A"	1418	1288	0.98
29	A"	1337	1215	0.17
30	A"	1198	1089	0.34
31	A"	1005	913	0.47
32	A"	853	775	0.00
33	A"	794	721	2.13
34	A"	262	238	0.06
35	A"	116	106	0.10
36	A"	111	101	1.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.163	-0.998	0.000
H2	0.702	-1.327	0.875
H3	0.702	-1.327	-0.875
C4	0.000	0.521	0.000
H5	-0.570	0.808	0.875
H6	-0.570	0.808	-0.875
C7	1.351	1.252	0.000
H8	1.921	0.953	-0.874
H9	1.921	0.953	0.874
C10	1.202	2.781	0.000
H11	0.657	3.114	-0.876
H12	0.657	3.114	0.876
H13	2.168	3.274	0.000
Cl14	-1.405	-1.865	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0798	1.0798	1.5272	2.1360	2.1360	2.5447	2.7675	2.7675	3.9187	4.2330	4.2330	4.7185	1.7916
H2	1.0798		1.7504	2.1623	2.4859	3.0400	2.8005	3.1215	2.5855	4.2300	4.7746	4.4417	4.9075	2.3442
H3	1.0798	1.7504		2.1623	3.0400	2.4859	2.8005	2.5855	3.1215	4.2300	4.4417	4.7746	4.9075	2.3442
C4	1.5272	2.1623	2.1623		1.0829	1.0829	1.5365	2.1541	2.1541	2.5597	2.8150	2.8150	3.5038	2.7690
H5	2.1360	2.4859	3.0400	1.0829		1.7492	2.1576	3.0471	2.4956	2.7927	3.1451	2.6125	3.7871	2.9338
H6	2.1360	3.0400	2.4859	1.0829	1.7492		2.1576	2.4956	3.0471	2.7927	2.6125	3.1451	3.7871	2.9338
C7	2.5447	2.8005	2.8005	1.5365	2.1576	2.1576		1.0853	1.0853	1.5355	2.1715	2.1715	2.1799	4.1612
H8	2.7675	3.1215	2.5855	2.1541	3.0471	2.4956	1.0853		1.7476	2.1496	2.5035	3.0546	2.4921	4.4459
H9	2.7675	2.5855	3.1215	2.1541	2.4956	3.0471	1.0853	1.7476		2.1496	3.0546	2.5035	2.4921	4.4459
C10	3.9187	4.2300	4.2300	2.5597	2.7927	2.7927	1.5355	2.1496	2.1496		1.0846	1.0846	1.0840	5.3275
H11	4.2330	4.7746	4.4417	2.8150	3.1451	2.6125	2.1715	2.5035	3.0546	1.0846		1.7530	1.7536	5.4602
H12	4.2330	4.4417	4.7746	2.8150	2.6125	3.1451	2.1715	3.0546	2.5035	1.0846	1.7530		1.7536	5.4602
H13	4.7185	4.9075	4.9075	3.5038	3.7871	3.7871	2.1799	2.4921	2.4921	1.0840	1.7536	1.7536		6.2587
Cl14	1.7916	2.3442	2.3442	2.7690	2.9338	2.9338	4.1612	4.4459	4.4459	5.3275	5.4602	5.4602	6.2587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	108.642	C1	C4	H6	108.642
C1	C4	C7	112.315	H2	C1	H3	108.296
H2	C1	C4	110.914	H2	C1	Cl14	106.815
H3	C1	C4	110.914	H3	C1	Cl14	106.815
C4	C1	Cl14	112.849	C4	C7	H8	109.282
C4	C7	H9	109.282	C4	C7	C10	112.865
H5	C4	H6	107.725	H5	C4	C7	109.700
H6	C4	C7	109.700	C7	C10	H11	110.768
C7	C10	H12	110.768	C7	C10	H13	111.484
H8	C7	H9	107.247	H8	C7	C10	109.004
H9	C7	C10	109.004	H11	C10	H12	107.826
H11	C10	H13	107.925	H12	C10	H13	107.925

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

using model chemistry: HF/TZVP

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	-0.033
2	H	0.104
3	H	0.104
4	C	-0.131
5	H	0.079
6	H	0.079
7	C	-0.097
8	H	0.064
9	H	0.064
10	C	-0.262
11	H	0.077
12	H	0.077
13	H	0.094
14	Cl	-0.217

	x	y	z	Total
	2.135	1.522	0.000	2.622
CHELPG
AIM
ESP

	x	y	z
x	8.791	1.533	0.000
y	1.533	9.171	0.000
z	0.000	0.000	6.975

<r²>	257.106
(<r²>)^1/2	16.035

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

using model chemistry: HF/TZVP

States and conformations

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