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	hartrees
Energy at 0K	-187.120007
Energy at 298.15K	-187.128882
Nuclear repulsion energy	200.372991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3098	12.10
2	A	3168	3045	34.23
3	A	3145	3023	40.77
4	A	3134	3013	14.54
5	A	3129	3008	2.97
6	A	3122	3001	1.65
7	A	3060	2942	20.42
8	A	3046	2927	12.18
9	A	1520	1461	9.45
10	A	1511	1452	16.69
11	A	1507	1449	7.18
12	A	1498	1440	1.11
13	A	1443	1387	12.71
14	A	1404	1349	14.36
15	A	1355	1302	4.97
16	A	1328	1277	5.13
17	A	1294	1244	14.36
18	A	1280	1230	28.17
19	A	1186	1140	16.21
20	A	1136	1092	0.94
21	A	1127	1083	13.33
22	A	1077	1035	2.97
23	A	1038	997	19.16
24	A	976	938	3.17
25	A	922	886	7.76
26	A	806	775	10.87
27	A	693	666	36.95
28	A	560	538	31.63
29	A	430	413	3.87
30	A	391	376	9.38
31	A	326	313	6.99
32	A	235	226	0.92
33	A	228	219	0.01
34	A	148	142	2.91
35	A	110	106	1.82
36	A	69	66	4.68

Atom	x (Å)	y (Å)	z (Å)
C1	2.170	-0.931	-0.076
H2	2.215	-1.008	-1.168
H3	3.129	-0.548	0.285
H4	2.022	-1.940	0.336
C5	1.017	-0.027	0.359
H6	1.008	0.119	1.444
Cl7	1.379	1.746	-0.295
C8	-0.354	-0.480	-0.163
H9	-0.510	-1.513	0.180
H10	-0.341	-0.500	-1.259
C11	-1.509	0.392	0.329
H12	-1.582	0.422	1.419
H13	-1.478	1.401	-0.082
Cl14	-3.151	-0.341	-0.255

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0956	1.0944	1.0995	1.5280	2.1820	2.7999	2.5646	2.7536	2.8087	3.9305	4.2590	4.3295	5.3566
H2	1.0956		1.7770	1.7801	2.1748	3.0898	3.0073	2.8081	3.0817	2.6076	4.2511	4.8117	4.5411	5.4842
H3	1.0944	1.7770		1.7792	2.1762	2.5070	2.9428	3.5119	3.7659	3.7984	4.7327	4.9416	5.0159	6.3070
H4	1.0995	1.7801	1.7792		2.1606	2.5481	3.7940	2.8326	2.5720	3.1941	4.2317	4.4426	4.8564	5.4470
C5	1.5280	2.1748	2.1762	2.1606		1.0940	1.9239	1.5355	2.1383	2.1655	2.5612	2.8425	2.9088	4.2255
H6	2.1820	3.0898	2.5070	2.5481	1.0940		2.4093	2.1899	2.5622	3.0838	2.7665	2.6081	3.1862	4.5167
Cl7	2.7999	3.0073	2.9428	3.7940	1.9239	2.4093		2.8234	3.7963	2.9884	3.2497	3.6680	2.8857	4.9876
C8	2.5646	2.8081	3.5119	2.8326	1.5355	2.1899	2.8234		1.1000	1.0963	1.5294	2.1966	2.1928	2.8028
H9	2.7536	3.0817	3.7659	2.5720	2.1383	2.5622	3.7963	1.1000		1.7685	2.1569	2.5353	3.0818	2.9229
H10	2.8087	2.6076	3.7984	3.1941	2.1655	3.0838	2.9884	1.0963	1.7685		2.1644	3.0921	2.5085	2.9886
C11	3.9305	4.2511	4.7327	4.2317	2.5612	2.7665	3.2497	1.5294	2.1569	2.1644		1.0921	1.0893	1.8910
H12	4.2590	4.8117	4.9416	4.4426	2.8425	2.6081	3.6680	2.1966	2.5353	3.0921	1.0921		1.7943	2.4179
H13	4.3295	4.5411	5.0159	4.8564	2.9088	3.1862	2.8857	2.1928	3.0818	2.5085	1.0893	1.7943		2.4210
Cl14	5.3566	5.4842	6.3070	5.4470	4.2255	4.5167	4.9876	2.8028	2.9229	2.9886	1.8910	2.4179	2.4210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.580	C1	C5	Cl7	107.862
C1	C5	C8	113.677	H2	C1	H3	108.463
H2	C1	H4	108.377	H2	C1	C5	110.901
H3	C1	H4	108.377	H3	C1	C5	111.089
H4	C1	C5	109.554	C5	C8	H9	107.303
C5	C8	H10	109.608	C5	C8	C11	113.371
H6	C5	Cl7	102.440	H6	C5	C8	111.682
Cl7	C5	C8	108.886	C8	C11	H12	112.775
C8	C11	H13	112.647	C8	C11	Cl14	109.605
H9	C8	H10	107.262	H9	C8	C11	109.141
H10	C8	C11	109.944	H12	C11	H13	110.682
H12	C11	Cl14	105.123	H13	C11	Cl14	105.469

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

using model chemistry: B3LYP/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	-0.597
2	H	0.222
3	H	0.231
4	H	0.198
5	C	-0.252
6	H	0.243
7	Cl	-0.122
8	C	-0.243
9	H	0.204
10	H	0.229
11	C	-0.526
12	H	0.240
13	H	0.272
14	Cl	-0.099

	x	y	z	Total
	1.958	-1.786	1.394	2.994
CHELPG
AIM
ESP

	x	y	z
x	10.238	1.033	0.438
y	1.033	8.942	-0.363
z	0.438	-0.363	6.286

<r²>	239.162
(<r²>)^1/2	15.465

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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