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	hartrees
Energy at 0K	-1076.003736
Energy at 298.15K	-1076.012926
HF Energy	-1075.157957
Nuclear repulsion energy	349.559202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3058	5.20
2	A	3203	3051	10.75
3	A	3187	3036	13.29
4	A	3156	3006	7.71
5	A	3127	2979	15.90
6	A	3118	2970	8.13
7	A	3091	2944	15.24
8	A	3086	2939	6.17
9	A	1493	1423	3.14
10	A	1492	1421	2.13
11	A	1484	1414	7.46
12	A	1470	1400	1.55
13	A	1409	1342	6.40
14	A	1399	1332	9.18
15	A	1343	1279	6.45
16	A	1326	1263	12.58
17	A	1292	1230	16.63
18	A	1262	1202	15.70
19	A	1191	1134	7.50
20	A	1141	1087	1.62
21	A	1133	1079	6.05
22	A	1089	1038	1.32
23	A	1051	1001	12.50
24	A	969	923	0.84
25	A	933	888	4.96
26	A	800	762	28.52
27	A	787	749	6.21
28	A	666	634	19.65
29	A	444	423	2.02
30	A	418	398	3.93
31	A	345	328	2.62
32	A	267	255	0.30
33	A	248	236	0.14
34	A	152	145	1.82
35	A	120	114	1.01
36	A	79	75	3.01

Atom	x (Å)	y (Å)	z (Å)
C1	-2.182	1.510	-0.104
H2	-2.212	1.524	-1.206
H3	-3.200	1.327	0.271
H4	-1.846	2.499	0.253
C5	-1.220	0.436	0.385
H6	-1.219	0.400	1.488
Cl7	-1.830	-1.189	-0.138
C8	0.201	0.650	-0.131
H9	0.515	1.669	0.161
H10	0.202	0.608	-1.234
C11	1.202	-0.354	0.424
H12	1.224	-0.328	1.525
H13	0.970	-1.377	0.097
Cl14	2.863	0.025	-0.145

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1020	1.1005	1.1035	1.5234	2.1677	2.7223	2.5344	2.7156	2.7887	3.9003	4.1998	4.2802	5.2592
H2	1.1020		1.7886	1.7921	2.1679	3.0838	2.9408	2.7824	3.0538	2.5818	4.2239	4.7638	4.4992	5.3964
H3	1.1005	1.7886		1.7912	2.1744	2.5033	2.8938	3.4917	3.7333	3.7894	4.7152	4.8872	4.9737	6.2150
H4	1.1035	1.7921	1.7912		2.1598	2.5149	3.7080	2.7849	2.5047	3.1594	4.1784	4.3625	4.7935	5.3333
C5	1.5234	2.1679	2.1744	2.1598		1.1038	1.8119	1.5276	2.1410	2.1623	2.5484	2.8030	2.8581	4.1375
H6	2.1677	3.0838	2.5033	2.5149	1.1038		2.3535	2.1688	2.5264	3.0784	2.7502	2.5493	3.1444	4.4122
Cl7	2.7223	2.9408	2.8938	3.7080	1.8119	2.3535		2.7396	3.7086	2.9252	3.1944	3.5818	2.8161	4.8466
C8	2.5344	2.7824	3.4917	2.7849	1.5276	2.1688	2.7396		1.1053	1.1041	1.5229	2.1787	2.1802	2.7336
H9	2.7156	3.0538	3.7333	2.5047	2.1410	2.5264	3.7086	1.1053		1.7807	2.1525	2.5201	3.0804	2.8814
H10	2.7887	2.5818	3.7894	3.1594	2.1623	3.0784	2.9252	1.1041	1.7807		2.1628	3.0882	2.5107	2.9336
C11	3.9003	4.2239	4.7152	4.1784	2.5484	2.7502	3.1944	1.5229	2.1525	2.1628		1.1017	1.0988	1.7956
H12	4.1998	4.7638	4.8872	4.3625	2.8030	2.5493	3.5818	2.1787	2.5201	3.0882	1.1017		1.7904	2.3663
H13	4.2802	4.4992	4.9737	4.7935	2.8581	3.1444	2.8161	2.1802	3.0804	2.5107	1.0988	1.7904		2.3676
Cl14	5.2592	5.3964	6.2150	5.3333	4.1375	4.4122	4.8466	2.7336	2.8814	2.9336	1.7956	2.3663	2.3676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.175	C1	C5	Cl7	109.114
C1	C5	C8	112.339	H2	C1	H3	108.591
H2	C1	H4	108.700	H2	C1	C5	110.298
H3	C1	H4	108.726	H3	C1	C5	110.901
H4	C1	C5	109.576	C5	C8	H9	107.736
C5	C8	H10	109.444	C5	C8	C11	113.315
H6	C5	Cl7	105.034	H6	C5	C8	109.970
Cl7	C5	C8	109.951	C8	C11	H12	111.210
C8	C11	H13	111.506	C8	C11	Cl14	110.656
H9	C8	H10	107.408	H9	C8	C11	108.937
H10	C8	C11	109.812	H12	C11	H13	108.910
H12	C11	Cl14	107.073	H13	C11	Cl14	107.305

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

using model chemistry: MP2/cc-pVDZ

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: MP2/cc-pVDZ

States and conformations

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