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	hartrees
Energy at 0K	-185.493894
Energy at 298.15K	-185.503159
Nuclear repulsion energy	201.810297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3422	3080	8.89
2	A	3344	3009	53.87
3	A	3328	2995	14.09
4	A	3324	2991	21.04
5	A	3306	2975	9.74
6	A	3298	2968	16.81
7	A	3239	2915	23.64
8	A	3212	2890	24.39
9	A	1647	1482	8.59
10	A	1645	1480	7.54
11	A	1641	1477	11.40
12	A	1631	1468	2.51
13	A	1578	1420	6.14
14	A	1547	1392	11.99
15	A	1483	1334	9.39
16	A	1451	1306	10.14
17	A	1415	1274	28.68
18	A	1402	1261	40.07
19	A	1293	1164	11.75
20	A	1231	1108	6.47
21	A	1224	1101	5.97
22	A	1167	1050	6.28
23	A	1118	1006	12.63
24	A	1063	957	1.61
25	A	997	897	11.18
26	A	870	783	8.67
27	A	729	656	59.99
28	A	594	535	58.63
29	A	464	417	5.13
30	A	421	379	14.88
31	A	352	317	8.94
32	A	260	234	0.77
33	A	249	224	0.48
34	A	162	146	3.85
35	A	119	107	2.45
36	A	76	69	7.07

Atom	x (Å)	y (Å)	z (Å)
C1	2.155	-0.932	-0.072
H2	2.205	-1.008	-1.150
H3	3.104	-0.559	0.288
H4	1.998	-1.925	0.337
C5	1.011	-0.021	0.358
H6	1.002	0.122	1.425
Cl7	1.380	1.729	-0.293
C8	-0.353	-0.471	-0.166
H9	-0.509	-1.488	0.176
H10	-0.340	-0.492	-1.247
C11	-1.506	0.400	0.321
H12	-1.578	0.439	1.394
H13	-1.490	1.389	-0.095
Cl14	-3.129	-0.348	-0.247

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0820	1.0807	1.0854	1.5239	2.1638	2.7799	2.5521	2.7326	2.7929	3.9155	4.2381	4.3211	5.3192
H2	1.0820		1.7546	1.7594	2.1611	3.0585	2.9835	2.7926	3.0577	2.5982	4.2323	4.7821	4.5283	5.4494
H3	1.0807	1.7546		1.7578	2.1613	2.4846	2.9225	3.4874	3.7314	3.7709	4.7081	4.9122	5.0039	6.2588
H4	1.0854	1.7594	1.7578		2.1441	2.5231	3.7586	2.8098	2.5495	3.1668	4.2050	4.4145	4.8304	5.3957
C5	1.5239	2.1611	2.1613	2.1441		1.0769	1.9034	1.5288	2.1200	2.1499	2.5523	2.8262	2.9067	4.1967
H6	2.1638	3.0585	2.4846	2.5231	1.0769		2.3828	2.1720	2.5367	3.0522	2.7539	2.5989	3.1816	4.4808
Cl7	2.7799	2.9835	2.9225	3.7586	1.9034	2.3828		2.8033	3.7598	2.9664	3.2361	3.6415	2.8968	4.9644
C8	2.5521	2.7926	3.4874	2.8098	1.5288	2.1720	2.8033		1.0844	1.0813	1.5245	2.1816	2.1807	2.7797
H9	2.7326	3.0577	3.7314	2.5495	2.1200	2.5367	3.7598	1.0844		1.7448	2.1403	2.5178	3.0519	2.8888
H10	2.7929	2.5982	3.7709	3.1668	2.1499	3.0522	2.9664	1.0813	1.7448		2.1477	3.0612	2.4872	2.9661
C11	3.9155	4.2323	4.7081	4.2050	2.5523	2.7539	3.2361	1.5245	2.1403	2.1477		1.0760	1.0730	1.8751
H12	4.2381	4.7821	4.9122	4.4145	2.8262	2.5989	3.6415	2.1816	2.5178	3.0612	1.0760		1.7685	2.3911
H13	4.3211	4.5283	5.0039	4.8304	2.9067	3.1816	2.8968	2.1807	3.0519	2.4872	1.0730	1.7685		2.3928
Cl14	5.3192	5.4494	6.2588	5.3957	4.1967	4.4808	4.9644	2.7797	2.8888	2.9661	1.8751	2.3911	2.3928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.446	C1	C5	Cl7	107.895
C1	C5	C8	113.440	H2	C1	H3	108.450
H2	C1	H4	108.538	H2	C1	C5	110.922
H3	C1	H4	108.484	H3	C1	C5	111.014
H4	C1	C5	109.364	C5	C8	H9	107.214
C5	C8	H10	109.715	C5	C8	C11	113.424
H6	C5	Cl7	102.607	H6	C5	C8	111.756
Cl7	C5	C8	109.034	C8	C11	H12	112.914
C8	C11	H13	113.040	C8	C11	Cl14	109.269
H9	C8	H10	107.347	H9	C8	C11	109.084
H10	C8	C11	109.846	H12	C11	H13	110.762
H12	C11	Cl14	104.985	H13	C11	Cl14	105.251

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)

using model chemistry: HF/LANL2DZ

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	-0.510
2	H	0.196
3	H	0.211
4	H	0.173
5	C	-0.210
6	H	0.228
7	Cl	-0.174
8	C	-0.205
9	H	0.189
10	H	0.209
11	C	-0.430
12	H	0.217
13	H	0.256
14	Cl	-0.150

	x	y	z	Total
	2.232	-2.018	1.659	3.436
CHELPG
AIM
ESP

	x	y	z
x	9.518	1.196	0.463
y	1.196	8.666	-0.414
z	0.463	-0.414	6.066

<r²>	237.792
(<r²>)^1/2	15.421

All results from a given calculation for C4H8Cl2 (Butane, 1,3-dichloro-)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)