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	hartrees
Energy at 0K	-1077.645391
Energy at 298.15K	-1077.654453
Nuclear repulsion energy	350.561507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3045	5.18
2	A	3176	3033	12.52
3	A	3156	3013	16.66
4	A	3133	2992	9.84
5	A	3115	2974	11.96
6	A	3108	2967	5.43
7	A	3075	2936	17.12
8	A	3070	2931	4.35
9	A	1502	1435	3.43
10	A	1498	1430	3.50
11	A	1493	1425	8.08
12	A	1480	1413	1.32
13	A	1416	1352	7.09
14	A	1399	1336	11.87
15	A	1344	1284	6.91
16	A	1324	1264	12.31
17	A	1288	1230	20.34
18	A	1267	1210	15.98
19	A	1186	1132	9.98
20	A	1133	1082	5.60
21	A	1125	1074	4.17
22	A	1077	1028	1.63
23	A	1038	991	18.28
24	A	961	918	1.78
25	A	921	880	6.40
26	A	784	748	15.37
27	A	767	732	30.65
28	A	633	604	31.01
29	A	433	413	2.53
30	A	409	390	5.95
31	A	335	320	3.68
32	A	255	243	0.35
33	A	242	231	0.19
34	A	148	142	2.61
35	A	122	116	0.92
36	A	77	74	3.59

Atom	x (Å)	y (Å)	z (Å)
C1	-2.179	1.505	-0.106
H2	-2.208	1.528	-1.197
H3	-3.188	1.318	0.264
H4	-1.854	2.485	0.253
C5	-1.216	0.442	0.382
H6	-1.221	0.398	1.474
Cl7	-1.822	-1.191	-0.136
C8	0.200	0.656	-0.128
H9	0.508	1.664	0.167
H10	0.204	0.624	-1.221
C11	1.194	-0.348	0.420
H12	1.221	-0.331	1.511
H13	0.963	-1.359	0.089
Cl14	2.856	0.023	-0.143

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0917	1.0902	1.0936	1.5144	2.1533	2.7192	2.5263	2.7058	2.7748	3.8839	4.1883	4.2553	5.2489
H2	1.0917		1.7710	1.7733	2.1576	3.0631	2.9437	2.7755	3.0427	2.5763	4.2080	4.7481	4.4767	5.3873
H3	1.0902	1.7710		1.7721	2.1605	2.4857	2.8845	3.4744	3.7134	3.7672	4.6903	4.8695	4.9420	6.1947
H4	1.0936	1.7733	1.7721		2.1442	2.4994	3.6968	2.7772	2.5023	3.1424	4.1647	4.3552	4.7685	5.3299
C5	1.5144	2.1576	2.1605	2.1442		1.0926	1.8171	1.5209	2.1249	2.1498	2.5367	2.7951	2.8421	4.1279
H6	2.1533	3.0631	2.4857	2.4994	1.0926		2.3402	2.1571	2.5104	3.0569	2.7382	2.5488	3.1261	4.4024
Cl7	2.7192	2.9437	2.8845	3.6968	1.8171	2.3402		2.7388	3.6982	2.9288	3.1806	3.5654	2.7990	4.8336
C8	2.5263	2.7755	3.4744	2.7772	1.5209	2.1571	2.7388		1.0952	1.0934	1.5151	2.1683	2.1652	2.7304
H9	2.7058	3.0427	3.7134	2.5023	2.1249	2.5104	3.6982	1.0952		1.7614	2.1412	2.5089	3.0585	2.8817
H10	2.7748	2.5763	3.7672	3.1424	2.1498	3.0569	2.9288	1.0934	1.7614		2.1491	3.0673	2.4948	2.9251
C11	3.8839	4.2080	4.6903	4.1647	2.5367	2.7382	3.1806	1.5151	2.1412	2.1491		1.0908	1.0887	1.7944
H12	4.1883	4.7481	4.8695	4.3552	2.7951	2.5488	3.5654	2.1683	2.5089	3.0673	1.0908		1.7734	2.3529
H13	4.2553	4.4767	4.9420	4.7685	2.8421	3.1261	2.7990	2.1652	3.0585	2.4948	1.0887	1.7734		2.3560
Cl14	5.2489	5.3873	6.1947	5.3299	4.1279	4.4024	4.8336	2.7304	2.8817	2.9251	1.7944	2.3529	2.3560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.331	C1	C5	Cl7	109.074
C1	C5	C8	112.668	H2	C1	H3	108.512
H2	C1	H4	108.477	H2	C1	C5	110.720
H3	C1	H4	108.472	H3	C1	C5	111.044
H4	C1	C5	109.547	C5	C8	H9	107.511
C5	C8	H10	109.546	C5	C8	C11	113.339
H6	C5	Cl7	104.307	H6	C5	C8	110.173
Cl7	C5	C8	109.953	C8	C11	H12	111.581
C8	C11	H13	111.462	C8	C11	Cl14	110.896
H9	C8	H10	107.184	H9	C8	C11	109.162
H10	C8	C11	109.889	H12	C11	H13	108.909
H12	C11	Cl14	106.720	H13	C11	Cl14	107.053

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

using model chemistry: B1B95/6-31G**

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	-0.345
2	H	0.147
3	H	0.149
4	H	0.135
5	C	-0.237
6	H	0.173
7	Cl	-0.082
8	C	-0.203
9	H	0.150
10	H	0.159
11	C	-0.342
12	H	0.171
13	H	0.196
14	Cl	-0.073

	x	y	z	Total
	-1.409	1.749	1.031	2.472
CHELPG
AIM
ESP

	x	y	z
x	11.257	0.394	-0.238
y	0.394	9.220	0.183
z	-0.238	0.183	7.295

<r²>	365.088
(<r²>)^1/2	19.107

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

using model chemistry: B1B95/6-31G**

States and conformations

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