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	hartrees
Energy at 0K	-1077.679859
Energy at 298.15K	-1077.688843
HF Energy	-1077.679859
Nuclear repulsion energy	347.996881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3057	5.09
2	A	3147	3029	19.08
3	A	3125	3008	26.07
4	A	3111	2994	13.17
5	A	3100	2984	8.53
6	A	3091	2975	2.64
7	A	3052	2937	25.05
8	A	3046	2932	6.67
9	A	1516	1459	3.91
10	A	1508	1451	3.93
11	A	1506	1449	7.32
12	A	1493	1437	1.36
13	A	1426	1372	4.70
14	A	1394	1342	11.72
15	A	1346	1296	8.08
16	A	1327	1277	10.35
17	A	1285	1237	18.37
18	A	1272	1224	27.79
19	A	1180	1135	8.15
20	A	1125	1083	8.16
21	A	1115	1073	1.87
22	A	1066	1026	2.86
23	A	1023	984	15.65
24	A	958	922	1.89
25	A	910	876	7.80
26	A	778	749	9.16
27	A	738	711	41.63
28	A	609	586	36.66
29	A	428	412	3.18
30	A	401	386	6.57
31	A	329	317	3.83
32	A	250	241	0.37
33	A	236	228	0.26
34	A	146	141	2.55
35	A	113	109	1.38
36	A	76	73	3.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.188	1.521	-0.104
H2	-2.221	1.548	-1.197
H3	-3.198	1.338	0.271
H4	-1.854	2.500	0.260
C5	-1.223	0.444	0.384
H6	-1.227	0.399	1.476
Cl7	-1.842	-1.197	-0.136
C8	0.203	0.655	-0.135
H9	0.513	1.665	0.161
H10	0.205	0.616	-1.229
C11	1.201	-0.356	0.421
H12	1.229	-0.336	1.513
H13	0.979	-1.369	0.084
Cl14	2.879	0.023	-0.142

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0939	1.0927	1.0961	1.5262	2.1635	2.7401	2.5433	2.7182	2.7956	3.9103	4.2117	4.2922	5.2842
H2	1.0939		1.7758	1.7785	2.1704	3.0745	2.9664	2.7924	3.0544	2.5990	4.2370	4.7737	4.5153	5.4259
H3	1.0927	1.7758		1.7768	2.1707	2.4941	2.9029	3.4924	3.7275	3.7888	4.7169	4.8932	4.9813	6.2314
H4	1.0961	1.7785	1.7768		2.1540	2.5074	3.7177	2.7911	2.5123	3.1635	4.1855	4.3720	4.7985	5.3570
C5	1.5262	2.1704	2.1707	2.1540		1.0936	1.8290	1.5318	2.1344	2.1612	2.5536	2.8100	2.8684	4.1571
H6	2.1635	3.0745	2.4941	2.5074	1.0936		2.3503	2.1691	2.5226	3.0688	2.7534	2.5638	3.1513	4.4295
Cl7	2.7401	2.9664	2.9029	3.7177	1.8290	2.3503		2.7588	3.7182	2.9451	3.2066	3.5908	2.8358	4.8764
C8	2.5433	2.7924	3.4924	2.7911	1.5318	2.1691	2.7588		1.0970	1.0950	1.5259	2.1790	2.1786	2.7497
H9	2.7182	3.0544	3.7275	2.5123	2.1344	2.5226	3.7182	1.0970		1.7678	2.1507	2.5184	3.0701	2.8953
H10	2.7956	2.5990	3.7888	3.1635	2.1612	3.0688	2.9451	1.0950	1.7678		2.1586	3.0772	2.5026	2.9461
C11	3.9103	4.2370	4.7169	4.1855	2.5536	2.7534	3.2066	1.5259	2.1507	2.1586		1.0921	1.0899	1.8098
H12	4.2117	4.7737	4.8932	4.3720	2.8100	2.5638	3.5908	2.1790	2.5184	3.0772	1.0921		1.7803	2.3643
H13	4.2922	4.5153	4.9813	4.7985	2.8684	3.1513	2.8358	2.1786	3.0701	2.5026	1.0899	1.7803		2.3657
Cl14	5.2842	5.4259	6.2314	5.3570	4.1571	4.4295	4.8764	2.7497	2.8953	2.9461	1.8098	2.3643	2.3657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.245	C1	C5	Cl7	109.172
C1	C5	C8	112.544	H2	C1	H3	108.613
H2	C1	H4	108.607	H2	C1	C5	110.781
H3	C1	H4	108.544	H3	C1	C5	110.879
H4	C1	C5	109.357	C5	C8	H9	107.412
C5	C8	H10	109.605	C5	C8	C11	113.259
H6	C5	Cl7	104.218	H6	C5	C8	110.304
Cl7	C5	C8	110.027	C8	C11	H12	111.599
C8	C11	H13	111.701	C8	C11	Cl14	110.758
H9	C8	H10	107.503	H9	C8	C11	109.070
H10	C8	C11	109.806	H12	C11	H13	109.350
H12	C11	Cl14	106.490	H13	C11	Cl14	106.694

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

using model chemistry: TPSSh/6-31+G**

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	-0.645
2	H	0.174
3	H	0.180
4	H	0.162
5	C	0.135
6	H	0.201
7	Cl	-0.120
8	C	-0.373
9	H	0.178
10	H	0.192
11	C	-0.546
12	H	0.200
13	H	0.224
14	Cl	0.037

	x	y	z	Total
	-1.464	1.837	1.095	2.591
CHELPG
AIM
ESP

	x	y	z
x	12.859	0.339	-0.219
y	0.339	10.618	0.086
z	-0.219	0.086	8.658

<r²>	370.982
(<r²>)^1/2	19.261

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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