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	hartrees
Energy at 0K	-1077.126427
Energy at 298.15K	-1077.135549
HF Energy	-1077.126427
Nuclear repulsion energy	350.267977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3040	4.87
2	A	3182	3024	12.31
3	A	3162	3004	16.90
4	A	3140	2984	10.56
5	A	3126	2970	10.95
6	A	3116	2961	4.45
7	A	3084	2930	18.54
8	A	3078	2925	2.39
9	A	1523	1447	4.30
10	A	1517	1442	4.61
11	A	1513	1438	8.57
12	A	1501	1426	1.48
13	A	1438	1366	8.35
14	A	1419	1349	13.11
15	A	1364	1296	7.46
16	A	1344	1277	13.95
17	A	1307	1242	19.65
18	A	1287	1223	15.88
19	A	1203	1143	8.80
20	A	1148	1091	7.74
21	A	1137	1081	3.37
22	A	1089	1035	2.02
23	A	1052	1000	17.94
24	A	975	926	1.92
25	A	933	887	6.53
26	A	793	754	16.66
27	A	780	741	29.11
28	A	645	613	29.86
29	A	443	421	2.75
30	A	415	395	5.41
31	A	343	326	3.61
32	A	260	247	0.40
33	A	246	234	0.20
34	A	153	145	2.34
35	A	120	114	1.23
36	A	81	77	3.66

Atom	x (Å)	y (Å)	z (Å)
C1	-2.173	1.510	-0.103
H2	-2.205	1.536	-1.197
H3	-3.185	1.329	0.269
H4	-1.841	2.490	0.258
C5	-1.216	0.438	0.381
H6	-1.218	0.397	1.475
Cl7	-1.832	-1.187	-0.136
C8	0.202	0.649	-0.132
H9	0.511	1.662	0.159
H10	0.206	0.613	-1.227
C11	1.199	-0.351	0.422
H12	1.225	-0.329	1.514
H13	0.971	-1.367	0.095
Cl14	2.859	0.022	-0.143

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0944	1.0930	1.0963	1.5162	2.1547	2.7186	2.5268	2.7015	2.7802	3.8874	4.1888	4.2662	5.2482
H2	1.0944		1.7750	1.7776	2.1618	3.0679	2.9459	2.7780	3.0386	2.5823	4.2155	4.7535	4.4927	5.3901
H3	1.0930	1.7750		1.7762	2.1642	2.4888	2.8852	3.4781	3.7128	3.7750	4.6976	4.8733	4.9568	6.1979
H4	1.0963	1.7776	1.7762		2.1482	2.5003	3.6983	2.7777	2.4957	3.1498	4.1644	4.3504	4.7759	5.3242
C5	1.5162	2.1618	2.1642	2.1482		1.0948	1.8142	1.5227	2.1279	2.1536	2.5411	2.7983	2.8501	4.1299
H6	2.1547	3.0679	2.4888	2.5003	1.0948		2.3417	2.1595	2.5145	3.0621	2.7408	2.5488	3.1314	4.4029
Cl7	2.7186	2.9459	2.8852	3.6983	1.8142	2.3417		2.7410	3.7009	2.9298	3.1940	3.5790	2.8188	4.8452
C8	2.5268	2.7780	3.4781	2.7777	1.5227	2.1595	2.7410		1.0978	1.0959	1.5168	2.1708	2.1696	2.7302
H9	2.7015	3.0386	3.7128	2.4957	2.1279	2.5145	3.7009	1.0978		1.7650	2.1434	2.5120	3.0640	2.8802
H10	2.7802	2.5823	3.7750	3.1498	2.1536	3.0621	2.9298	1.0959	1.7650		2.1524	3.0724	2.5003	2.9263
C11	3.8874	4.2155	4.6976	4.1644	2.5411	2.7408	3.1940	1.5168	2.1434	2.1524		1.0932	1.0910	1.7930
H12	4.1888	4.7535	4.8733	4.3504	2.7983	2.5488	3.5790	2.1708	2.5120	3.0724	1.0932		1.7762	2.3542
H13	4.2662	4.4927	4.9568	4.7759	2.8501	3.1314	2.8188	2.1696	3.0640	2.5003	1.0910	1.7762		2.3562
Cl14	5.2482	5.3901	6.1979	5.3242	4.1299	4.4029	4.8452	2.7302	2.8802	2.9263	1.7930	2.3542	2.3562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.179	C1	C5	Cl7	109.104
C1	C5	C8	112.506	H2	C1	H3	108.472
H2	C1	H4	108.466	H2	C1	C5	110.768
H3	C1	H4	108.444	H3	C1	C5	111.041
H4	C1	C5	109.577	C5	C8	H9	107.482
C5	C8	H10	109.581	C5	C8	C11	113.447
H6	C5	Cl7	104.488	H6	C5	C8	110.105
Cl7	C5	C8	110.153	C8	C11	H12	111.522
C8	C11	H13	111.562	C8	C11	Cl14	110.878
H9	C8	H10	107.144	H9	C8	C11	109.079
H10	C8	C11	109.888	H12	C11	H13	108.824
H12	C11	Cl14	106.792	H13	C11	Cl14	107.042

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

using model chemistry: PBE1PBE/6-31G*

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	-0.511
2	H	0.198
3	H	0.203
4	H	0.187
5	C	-0.274
6	H	0.220
7	Cl	-0.075
8	C	-0.313
9	H	0.201
10	H	0.209
11	C	-0.444
12	H	0.219
13	H	0.245
14	Cl	-0.066

	x	y	z	Total
	-1.399	1.742	1.046	2.468
CHELPG
AIM
ESP

	x	y	z
x	11.074	0.426	-0.239
y	0.426	9.099	0.190
z	-0.239	0.190	7.212

<r²>	366.038
(<r²>)^1/2	19.132

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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