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	hartrees
Energy at 0K	-1077.118053
Energy at 298.15K	-1077.126973
Nuclear repulsion energy	347.381610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3059	5.74
2	A	3071	3043	14.00
3	A	3049	3021	18.96
4	A	3027	3000	14.87
5	A	3017	2990	7.94
6	A	3005	2978	3.92
7	A	2976	2949	21.76
8	A	2971	2943	0.60
9	A	1447	1434	3.92
10	A	1441	1428	5.71
11	A	1436	1423	8.37
12	A	1422	1409	1.24
13	A	1361	1349	7.83
14	A	1343	1330	13.67
15	A	1297	1285	7.13
16	A	1281	1270	8.97
17	A	1242	1231	17.67
18	A	1228	1217	22.34
19	A	1143	1133	8.09
20	A	1095	1085	7.48
21	A	1087	1077	5.83
22	A	1039	1029	2.03
23	A	1000	991	18.54
24	A	931	922	3.20
25	A	889	881	6.38
26	A	762	755	10.72
27	A	728	721	36.66
28	A	596	591	32.48
29	A	427	423	3.13
30	A	396	393	5.55
31	A	329	326	3.85
32	A	248	246	0.40
33	A	236	234	0.26
34	A	146	145	2.25
35	A	115	114	1.17
36	A	73	73	3.37

Atom	x (Å)	y (Å)	z (Å)
C1	-2.184	1.524	-0.105
H2	-2.217	1.552	-1.204
H3	-3.201	1.342	0.270
H4	-1.852	2.510	0.259
C5	-1.221	0.452	0.382
H6	-1.227	0.397	1.481
Cl7	-1.853	-1.199	-0.137
C8	0.204	0.650	-0.136
H9	0.515	1.673	0.139
H10	0.206	0.595	-1.236
C11	1.204	-0.345	0.437
H12	1.244	-0.297	1.533
H13	0.981	-1.372	0.125
Cl14	2.884	0.017	-0.148

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1000	1.0984	1.1023	1.5210	2.1682	2.7432	2.5433	2.7144	2.8030	3.9077	4.2137	4.2968	5.2881
H2	1.1000		1.7845	1.7865	2.1714	3.0857	2.9723	2.7954	3.0467	2.6051	4.2420	4.7843	4.5324	5.4308
H3	1.0984	1.7845		1.7844	2.1729	2.5007	2.9046	3.4974	3.7324	3.7987	4.7198	4.9026	4.9874	6.2413
H4	1.1023	1.7865	1.7844		2.1562	2.5198	3.7301	2.8006	2.5137	3.1842	4.1864	4.3696	4.8081	5.3679
C5	1.5210	2.1714	2.1729	2.1562		1.1005	1.8421	1.5288	2.1361	2.1622	2.5539	2.8223	2.8714	4.1624
H6	2.1682	3.0857	2.5007	2.5198	1.1005		2.3575	2.1734	2.5416	3.0781	2.7482	2.5671	3.1378	4.4382
Cl7	2.7432	2.9723	2.9046	3.7301	1.8421	2.3575		2.7649	3.7318	2.9431	3.2255	3.6321	2.8515	4.8905
C8	2.5433	2.7954	3.4974	2.8006	1.5288	2.1734	2.7649		1.1041	1.1018	1.5226	2.1829	2.1816	2.7543
H9	2.7144	3.0467	3.7324	2.5137	2.1361	2.5416	3.7318	1.1041		1.7746	2.1527	2.5211	3.0800	2.9046
H10	2.8030	2.6051	3.7987	3.1842	2.1622	3.0781	2.9431	1.1018	1.7746		2.1630	3.0894	2.5144	2.9484
C11	3.9077	4.2420	4.7198	4.1864	2.5539	2.7482	3.2255	1.5226	2.1527	2.1630		1.0985	1.0961	1.8150
H12	4.2137	4.7843	4.9026	4.3696	2.8223	2.5671	3.6321	2.1829	2.5211	3.0894	1.0985		1.7908	2.3697
H13	4.2968	4.5324	4.9874	4.8081	2.8714	3.1378	2.8515	2.1816	3.0800	2.5144	1.0961	1.7908		2.3715
Cl14	5.2881	5.4308	6.2413	5.3679	4.1624	4.4382	4.8905	2.7543	2.9046	2.9484	1.8150	2.3697	2.3715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.575	C1	C5	Cl7	108.931
C1	C5	C8	113.003	H2	C1	H3	108.531
H2	C1	H4	108.428	H2	C1	C5	110.860
H3	C1	H4	108.354	H3	C1	C5	111.073
H4	C1	C5	109.520	C5	C8	H9	107.345
C5	C8	H10	109.485	C5	C8	C11	113.640
H6	C5	Cl7	103.601	H6	C5	C8	110.440
Cl7	C5	C8	109.866	C8	C11	H12	111.762
C8	C11	H13	111.802	C8	C11	Cl14	110.922
H9	C8	H10	107.121	H9	C8	C11	109.038
H10	C8	C11	109.976	H12	C11	H13	109.369
H12	C11	Cl14	106.230	H13	C11	Cl14	106.473

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

using model chemistry: PBEPBE/6-311G**

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	-0.275
2	H	0.144
3	H	0.151
4	H	0.131
5	C	-0.342
6	H	0.195
7	Cl	-0.091
8	C	-0.204
9	H	0.157
10	H	0.168
11	C	-0.326
12	H	0.181
13	H	0.208
14	Cl	-0.096

	x	y	z	Total
	-1.375	1.833	1.040	2.516
CHELPG
AIM
ESP

	x	y	z
x	12.831	0.373	-0.302
y	0.373	10.304	0.130
z	-0.302	0.130	7.868

<r²>	372.443
(<r²>)^1/2	19.299

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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