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	hartrees
Energy at 0K	-1077.571383
Energy at 298.15K	-1077.580178
Nuclear repulsion energy	343.595804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3092	3086	3.63
2	A	3058	3052	17.01
3	A	3033	3027	27.75
4	A	3023	3017	9.17
5	A	3014	3008	4.83
6	A	3006	3000	1.03
7	A	2968	2962	22.12
8	A	2959	2953	5.47
9	A	1435	1433	2.73
10	A	1429	1426	4.32
11	A	1423	1420	7.57
12	A	1415	1412	0.67
13	A	1354	1351	4.51
14	A	1329	1326	8.95
15	A	1283	1280	6.72
16	A	1268	1265	7.36
17	A	1219	1217	12.39
18	A	1206	1203	29.94
19	A	1123	1121	10.56
20	A	1075	1073	5.22
21	A	1071	1069	3.70
22	A	1018	1016	1.70
23	A	980	978	15.91
24	A	921	919	2.25
25	A	875	873	7.05
26	A	752	751	7.71
27	A	687	686	41.18
28	A	562	561	34.03
29	A	424	423	3.48
30	A	388	388	7.07
31	A	325	324	4.57
32	A	236	236	0.49
33	A	230	230	0.16
34	A	148	147	2.11
35	A	106	106	1.37
36	A	66	66	3.41

Atom	x (Å)	y (Å)	z (Å)
C1	-2.192	1.551	-0.102
H2	-2.232	1.580	-1.205
H3	-3.209	1.374	0.284
H4	-1.846	2.538	0.263
C5	-1.226	0.467	0.383
H6	-1.231	0.408	1.485
Cl7	-1.889	-1.209	-0.137
C8	0.209	0.648	-0.145
H9	0.529	1.672	0.129
H10	0.208	0.588	-1.248
C11	1.206	-0.358	0.436
H12	1.248	-0.311	1.536
H13	0.995	-1.388	0.113
Cl14	2.921	0.014	-0.145

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1042	1.1027	1.1073	1.5310	2.1792	2.7767	2.5650	2.7338	2.8281	3.9348	4.2409	4.3405	5.3396
H2	1.1042		1.7933	1.7948	2.1849	3.1004	3.0061	2.8192	3.0683	2.6338	4.2746	4.8169	4.5782	5.4895
H3	1.1027	1.7933		1.7925	2.1836	2.5081	2.9313	3.5205	3.7539	3.8264	4.7458	4.9272	5.0334	6.2946
H4	1.1073	1.7948	1.7925		2.1647	2.5311	3.7680	2.8210	2.5317	3.2096	4.2112	4.3945	4.8480	5.4097
C5	1.5310	2.1849	2.1836	2.1647		1.1034	1.8761	1.5391	2.1439	2.1749	2.5687	2.8380	2.9061	4.2050
H6	2.1792	3.1004	2.5081	2.5311	1.1034		2.3830	2.1878	2.5561	3.0938	2.7617	2.5815	3.1719	4.4778
Cl7	2.7767	3.0061	2.9313	3.7680	1.8761	2.3830		2.8016	3.7709	2.9766	3.2605	3.6666	2.9003	4.9633
C8	2.5650	2.8192	3.5205	2.8210	1.5391	2.1878	2.8016		1.1075	1.1047	1.5318	2.1973	2.1980	2.7860
H9	2.7338	3.0683	3.7539	2.5317	2.1439	2.5561	3.7709	1.1075		1.7821	2.1624	2.5359	3.0953	2.9235
H10	2.8281	2.6338	3.8264	3.2096	2.1749	3.0938	2.9766	1.1047	1.7821		2.1748	3.1056	2.5256	2.9855
C11	3.9348	4.2746	4.7458	4.2112	2.5687	2.7617	3.2605	1.5318	2.1624	2.1748		1.1020	1.0991	1.8487
H12	4.2409	4.8169	4.9272	4.3945	2.8380	2.5815	3.6666	2.1973	2.5359	3.1056	1.1020		1.8019	2.3940
H13	4.3405	4.5782	5.0334	4.8480	2.9061	3.1719	2.9003	2.1980	3.0953	2.5256	1.0991	1.8019		2.3963
Cl14	5.3396	5.4895	6.2946	5.4097	4.2050	4.4778	4.9633	2.7860	2.9235	2.9855	1.8487	2.3940	2.3963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.579	C1	C5	Cl7	108.751
C1	C5	C8	113.330	H2	C1	H3	108.698
H2	C1	H4	108.506	H2	C1	C5	110.984
H3	C1	H4	108.404	H3	C1	C5	110.963
H4	C1	C5	109.214	C5	C8	H9	107.075
C5	C8	H10	109.604	C5	C8	C11	113.535
H6	C5	Cl7	103.142	H6	C5	C8	110.693
Cl7	C5	C8	109.841	C8	C11	H12	112.044
C8	C11	H13	112.276	C8	C11	Cl14	110.655
H9	C8	H10	107.332	H9	C8	C11	108.970
H10	C8	C11	110.097	H12	C11	H13	109.889
H12	C11	Cl14	105.648	H13	C11	Cl14	105.949

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

using model chemistry: BLYP/aug-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	1.168
2	H	-0.251
3	H	-0.321
4	H	-0.302
5	C	0.205
6	H	-0.543
7	Cl	-0.180
8	C	1.245
9	H	-0.459
10	H	-0.456
11	C	0.626
12	H	-0.331
13	H	-0.334
14	Cl	-0.066

	x	y	z	Total
	-1.413	1.819	1.032	2.524
CHELPG
AIM
ESP

	x	y	z
x	15.258	0.201	-0.174
y	0.201	12.518	0.025
z	-0.174	0.025	10.324

<r²>	380.637
(<r²>)^1/2	19.510

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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