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	hartrees
Energy at 0K	-1077.127762
Energy at 298.15K
HF Energy	-1076.857210
Nuclear repulsion energy	349.096321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3048	5.54
2	A	3186	3023	15.38
3	A	3166	3004	20.74
4	A	3148	2986	14.83
5	A	3137	2976	8.64
6	A	3127	2966	3.73
7	A	3092	2933	21.38
8	A	3086	2928	1.25
9	A	1546	1467	3.58
10	A	1542	1462	4.07
11	A	1537	1458	6.76
12	A	1526	1448	0.91
13	A	1460	1385	4.87
14	A	1434	1361	11.66
15	A	1382	1311	7.95
16	A	1361	1291	15.79
17	A	1323	1256	19.02
18	A	1305	1238	20.58
19	A	1212	1150	7.33
20	A	1155	1096	8.38
21	A	1142	1083	1.30
22	A	1094	1038	3.49
23	A	1052	998	13.50
24	A	987	936	1.71
25	A	937	889	6.67
26	A	801	760	8.83
27	A	768	729	35.10
28	A	636	604	30.91
29	A	447	424	2.80
30	A	415	393	5.72
31	A	345	327	3.57
32	A	260	247	0.42
33	A	245	233	0.23
34	A	154	146	2.29
35	A	118	112	1.19
36	A	79	75	3.69

Atom	x (Å)	y (Å)	z (Å)
C1	-2.179	1.518	-0.103
H2	-2.212	1.541	-1.195
H3	-3.188	1.338	0.271
H4	-1.842	2.496	0.256
C5	-1.219	0.441	0.382
H6	-1.220	0.401	1.474
Cl7	-1.839	-1.192	-0.136
C8	0.202	0.651	-0.134
H9	0.513	1.661	0.156
H10	0.204	0.609	-1.227
C11	1.199	-0.354	0.422
H12	1.222	-0.330	1.513
H13	0.972	-1.367	0.093
Cl14	2.871	0.022	-0.143

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0926	1.0915	1.0946	1.5219	2.1571	2.7311	2.5333	2.7075	2.7863	3.8974	4.1942	4.2763	5.2663
H2	1.0926		1.7732	1.7763	2.1642	3.0669	2.9540	2.7827	3.0436	2.5893	4.2240	4.7566	4.5001	5.4079
H3	1.0915	1.7732		1.7749	2.1663	2.4891	2.8960	3.4822	3.7164	3.7788	4.7046	4.8756	4.9654	6.2137
H4	1.0946	1.7763	1.7749		2.1508	2.5011	3.7082	2.7806	2.5005	3.1536	4.1712	4.3536	4.7817	5.3375
C5	1.5219	2.1642	2.1663	2.1508		1.0923	1.8217	1.5265	2.1307	2.1546	2.5462	2.7986	2.8555	4.1449
H6	2.1571	3.0669	2.4891	2.5011	1.0923		2.3484	2.1609	2.5152	3.0601	2.7442	2.5498	3.1369	4.4153
Cl7	2.7311	2.9540	2.8960	3.7082	1.8217	2.3484		2.7498	3.7086	2.9330	3.2007	3.5821	2.8262	4.8637
C8	2.5333	2.7827	3.4822	2.7806	1.5265	2.1609	2.7498		1.0956	1.0937	1.5215	2.1715	2.1718	2.7421
H9	2.7075	3.0436	3.7164	2.5005	2.1307	2.5152	3.7086	1.0956		1.7648	2.1454	2.5117	3.0628	2.8871
H10	2.7863	2.5893	3.7788	3.1536	2.1546	3.0601	2.9330	1.0937	1.7648		2.1534	3.0696	2.4968	2.9379
C11	3.8974	4.2240	4.7046	4.1712	2.5462	2.7442	3.2007	1.5215	2.1454	2.1534		1.0909	1.0884	1.8043
H12	4.1942	4.7566	4.8756	4.3536	2.7986	2.5498	3.5821	2.1715	2.5117	3.0696	1.0909		1.7751	2.3632
H13	4.2763	4.5001	4.9654	4.7817	2.8555	3.1369	2.8262	2.1718	3.0628	2.4968	1.0884	1.7751		2.3639
Cl14	5.2663	5.4079	6.2137	5.3375	4.1449	4.4153	4.8637	2.7421	2.8871	2.9379	1.8043	2.3632	2.3639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.124	C1	C5	Cl7	109.206
C1	C5	C8	112.410	H2	C1	H3	108.559
H2	C1	H4	108.605	H2	C1	C5	110.670
H3	C1	H4	108.559	H3	C1	C5	110.899
H4	C1	C5	109.490	C5	C8	H9	107.563
C5	C8	H10	109.527	C5	C8	C11	113.304
H6	C5	Cl7	104.598	H6	C5	C8	110.102
Cl7	C5	C8	110.110	C8	C11	H12	111.384
C8	C11	H13	111.558	C8	C11	Cl14	110.790
H9	C8	H10	107.443	H9	C8	C11	109.038
H10	C8	C11	109.776	H12	C11	H13	109.087
H12	C11	Cl14	106.820	H13	C11	Cl14	106.993

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C4H8Cl2 (Butane, 1,3-dichloro-)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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