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	hartrees
Energy at 0K	-1077.065292
Energy at 298.15K	-1077.074208
Nuclear repulsion energy	347.018159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	3068	5.38
2	A	3082	3064	10.58
3	A	3059	3041	14.08
4	A	3030	3012	10.86
5	A	3011	2993	11.93
6	A	3001	2984	6.19
7	A	2977	2959	22.09
8	A	2972	2954	0.95
9	A	1418	1410	2.48
10	A	1416	1408	2.33
11	A	1407	1399	8.62
12	A	1396	1388	0.76
13	A	1343	1335	7.09
14	A	1331	1324	8.72
15	A	1277	1270	5.53
16	A	1262	1255	7.03
17	A	1218	1211	15.10
18	A	1198	1191	21.65
19	A	1130	1124	12.87
20	A	1088	1082	0.99
21	A	1079	1073	7.67
22	A	1038	1032	2.81
23	A	993	987	15.97
24	A	921	916	1.99
25	A	888	883	5.63
26	A	760	755	9.36
27	A	734	730	34.15
28	A	602	598	28.07
29	A	427	425	2.95
30	A	398	396	5.90
31	A	328	326	4.16
32	A	251	250	0.32
33	A	238	236	0.18
34	A	146	145	2.01
35	A	117	117	1.19
36	A	75	75	2.89

Atom	x (Å)	y (Å)	z (Å)
C1	-2.194	1.519	-0.109
H2	-2.222	1.547	-1.216
H3	-3.219	1.329	0.263
H4	-1.868	2.515	0.257
C5	-1.225	0.453	0.383
H6	-1.235	0.401	1.491
Cl7	-1.843	-1.203	-0.137
C8	0.202	0.660	-0.127
H9	0.515	1.685	0.168
H10	0.209	0.625	-1.236
C11	1.203	-0.345	0.431
H12	1.241	-0.317	1.538
H13	0.970	-1.376	0.106
Cl14	2.884	0.019	-0.148

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1082	1.1062	1.1103	1.5222	2.1751	2.7451	2.5460	2.7285	2.8014	3.9123	4.2288	4.2942	5.2949
H2	1.1082		1.7970	1.7983	2.1790	3.1014	2.9785	2.8022	3.0705	2.6005	4.2453	4.8012	4.5257	5.4354
H3	1.1062	1.7970		1.7973	2.1806	2.5110	2.9099	3.5076	3.7518	3.8073	4.7308	4.9216	4.9888	6.2548
H4	1.1103	1.7983	1.7973		2.1639	2.5289	3.7396	2.8066	2.5252	3.1810	4.2003	4.3965	4.8187	5.3827
C5	1.5222	2.1790	2.1806	2.1639		1.1096	1.8425	1.5300	2.1436	2.1702	2.5565	2.8300	2.8708	4.1659
H6	2.1751	3.1014	2.5110	2.5289	1.1096		2.3654	2.1795	2.5424	3.0944	2.7611	2.5783	3.1524	4.4493
Cl7	2.7451	2.9785	2.9099	3.7396	1.8425	2.3654		2.7665	3.7413	2.9600	3.2148	3.6192	2.8287	4.8821
C8	2.5460	2.8022	3.5076	2.8066	1.5300	2.1795	2.7665		1.1120	1.1101	1.5236	2.1915	2.1880	2.7568
H9	2.7285	3.0705	3.7518	2.5252	2.1436	2.5424	3.7413	1.1120		1.7858	2.1598	2.5325	3.0955	2.9130
H10	2.8014	2.6005	3.8073	3.1810	2.1702	3.0944	2.9600	1.1101	1.7858		2.1694	3.1056	2.5266	2.9500
C11	3.9123	4.2453	4.7308	4.2003	2.5565	2.7611	3.2148	1.5236	2.1598	2.1694		1.1078	1.1055	1.8147
H12	4.2288	4.8012	4.9216	4.3965	2.8300	2.5783	3.6192	2.1915	2.5325	3.1056	1.1078		1.8008	2.3777
H13	4.2942	4.5257	4.9888	4.8187	2.8708	3.1524	2.8287	2.1880	3.0955	2.5266	1.1055	1.8008		2.3819
Cl14	5.2949	5.4354	6.2548	5.3827	4.1659	4.4493	4.8821	2.7568	2.9130	2.9500	1.8147	2.3777	2.3819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.494	C1	C5	Cl7	108.974
C1	C5	C8	113.053	H2	C1	H3	108.486
H2	C1	H4	108.315	H2	C1	C5	110.885
H3	C1	H4	108.364	H3	C1	C5	111.130
H4	C1	C5	109.579	C5	C8	H9	107.393
C5	C8	H10	109.551	C5	C8	C11	113.690
H6	C5	Cl7	103.713	H6	C5	C8	110.304
Cl7	C5	C8	109.886	C8	C11	H12	111.810
C8	C11	H13	111.672	C8	C11	Cl14	111.043
H9	C8	H10	106.965	H9	C8	C11	109.068
H10	C8	C11	109.928	H12	C11	H13	108.905
H12	C11	Cl14	106.367	H13	C11	Cl14	106.777

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.021
2	H	0.050
3	H	0.049
4	H	0.044
5	C	-0.204
6	H	0.068
7	Cl	-0.120
8	C	0.042
9	H	0.046
10	H	0.049
11	C	-0.086
12	H	0.076
13	H	0.091
14	Cl	-0.127

	x	y	z	Total
	-1.319	1.654	0.953	2.320
CHELPG
AIM
ESP

	x	y	z
x	12.151	0.224	-0.245
y	0.224	9.842	0.106
z	-0.245	0.106	7.689

<r²>	371.661
(<r²>)^1/2	19.279

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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