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	hartrees
Energy at 0K	-1071.764664
Energy at 298.15K	-1071.773567
Nuclear repulsion energy	342.822102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3113	1.88
2	A	3093	3065	10.91
3	A	3071	3043	12.63
4	A	3062	3034	4.17
5	A	3056	3028	1.42
6	A	3047	3019	0.63
7	A	2994	2967	8.72
8	A	2985	2958	4.23
9	A	1512	1498	7.53
10	A	1502	1489	11.24
11	A	1486	1473	9.02
12	A	1477	1464	2.83
13	A	1415	1402	13.27
14	A	1359	1347	11.25
15	A	1322	1310	8.55
16	A	1318	1306	4.31
17	A	1249	1238	10.38
18	A	1235	1223	34.27
19	A	1153	1142	21.16
20	A	1107	1097	11.85
21	A	1094	1084	2.07
22	A	1040	1031	4.28
23	A	999	990	16.25
24	A	945	936	4.20
25	A	901	893	8.24
26	A	779	771	10.38
27	A	684	678	39.82
28	A	570	564	30.87
29	A	422	419	2.82
30	A	390	387	9.11
31	A	323	320	6.00
32	A	258	256	0.46
33	A	234	232	0.49
34	A	145	144	3.27
35	A	120	119	1.71
36	A	74	73	4.26

Atom	x (Å)	y (Å)	z (Å)
C1	-2.214	1.529	-0.147
H2	-2.197	1.506	-1.249
H3	-3.238	1.320	0.201
H4	-1.921	2.540	0.196
C5	-1.233	0.506	0.416
H6	-1.275	0.445	1.515
Cl7	-1.837	-1.235	-0.145
C8	0.200	0.691	-0.095
H9	0.535	1.704	0.202
H10	0.205	0.635	-1.197
C11	1.159	-0.347	0.483
H12	1.242	-0.290	1.578
H13	0.918	-1.364	0.150
Cl14	2.911	0.013	-0.169

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1025	1.1015	1.1065	1.5253	2.1950	2.7898	2.5557	2.7765	2.7847	3.9102	4.2695	4.2741	5.3446
H2	1.1025		1.7943	1.7974	2.1687	3.1009	2.9772	2.7823	3.0997	2.5558	4.2064	4.8005	4.4609	5.4304
H3	1.1015	1.7943		1.7950	2.1749	2.5192	2.9345	3.5076	3.7925	3.7786	4.7105	4.9560	4.9478	6.2975
H4	1.1065	1.7974	1.7950		2.1586	2.5587	3.7911	2.8285	2.5944	3.1764	4.2307	4.4638	4.8272	5.4652
C5	1.5253	2.1687	2.1749	2.1586		1.1012	1.9262	1.5326	2.1463	2.1650	2.5398	2.8476	2.8625	4.2141
H6	2.1950	3.1009	2.5192	2.5587	1.1012		2.4274	2.1974	2.5662	3.0955	2.7594	2.6232	3.1535	4.5330
Cl7	2.7898	2.9772	2.9345	3.7911	1.9262	2.4274		2.8039	3.7926	2.9619	3.1870	3.6524	2.7739	4.9095
C8	2.5557	2.7823	3.5076	2.8285	1.5326	2.1974	2.8039		1.1073	1.1036	1.5266	2.2017	2.1907	2.7957
H9	2.7765	3.0997	3.7925	2.5944	2.1463	2.5662	3.7926	1.1073		1.7917	2.1616	2.5237	3.0920	2.9399
H10	2.7847	2.5558	3.7786	3.1764	2.1650	3.0955	2.9619	1.1036	1.7917		2.1670	3.1034	2.5135	2.9608
C11	3.9102	4.2064	4.7105	4.2307	2.5398	2.7594	3.1870	1.5266	2.1616	2.1670		1.0991	1.0970	1.9043
H12	4.2695	4.8005	4.9560	4.4638	2.8476	2.6232	3.6524	2.2017	2.5237	3.1034	1.0991		1.8153	2.4350
H13	4.2741	4.4609	4.9478	4.8272	2.8625	3.1535	2.7739	2.1907	3.0920	2.5135	1.0970	1.8153		2.4432
Cl14	5.3446	5.4304	6.2975	5.4652	4.2141	4.5330	4.9095	2.7957	2.9399	2.9608	1.9043	2.4350	2.4432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.381	C1	C5	Cl7	107.286
C1	C5	C8	113.391	H2	C1	H3	109.003
H2	C1	H4	108.912	H2	C1	C5	110.197
H3	C1	H4	108.772	H3	C1	C5	110.748
H4	C1	C5	109.172	C5	C8	H9	107.697
C5	C8	H10	109.339	C5	C8	C11	112.242
H6	C5	Cl7	103.210	H6	C5	C8	112.048
Cl7	C5	C8	107.780	C8	C11	H12	112.956
C8	C11	H13	112.195	C8	C11	Cl14	108.648
H9	C8	H10	108.272	H9	C8	C11	109.277
H10	C8	C11	109.911	H12	C11	H13	111.501
H12	C11	Cl14	105.163	H13	C11	Cl14	105.830

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

using model chemistry: PBEPBE/3-21G

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	-0.573
2	H	0.235
3	H	0.238
4	H	0.223
5	C	-0.403
6	H	0.268
7	Cl	-0.054
8	C	-0.384
9	H	0.247
10	H	0.255
11	C	-0.562
12	H	0.262
13	H	0.292
14	Cl	-0.043

	x	y	z	Total
	-1.727	2.237	1.265	3.097
CHELPG
AIM
ESP

	x	y	z
x	11.105	0.578	-0.389
y	0.578	8.887	0.281
z	-0.389	0.281	6.505

<r²>	377.889
(<r²>)^1/2	19.439

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

using model chemistry: PBEPBE/3-21G

States and conformations

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