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	hartrees
Energy at 0K	-1077.522492
Energy at 298.15K	-1077.531328
Nuclear repulsion energy	344.777725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3067	5.54
2	A	3059	3043	15.86
3	A	3035	3018	22.12
4	A	3021	3004	14.68
5	A	3010	2994	4.51
6	A	2998	2982	2.62
7	A	2968	2951	24.97
8	A	2961	2944	0.76
9	A	1460	1452	1.80
10	A	1452	1444	3.53
11	A	1448	1440	4.04
12	A	1435	1428	0.63
13	A	1374	1366	1.63
14	A	1341	1333	7.01
15	A	1301	1294	5.18
16	A	1283	1276	8.05
17	A	1237	1230	13.22
18	A	1226	1219	36.27
19	A	1133	1127	10.38
20	A	1084	1078	7.01
21	A	1075	1069	2.13
22	A	1025	1019	2.48
23	A	984	978	14.34
24	A	929	924	2.28
25	A	877	872	7.36
26	A	761	756	6.97
27	A	701	697	38.88
28	A	576	573	32.40
29	A	423	420	3.60
30	A	390	387	6.83
31	A	324	322	4.37
32	A	243	241	0.37
33	A	232	230	0.26
34	A	146	145	2.09
35	A	114	113	1.32
36	A	74	73	3.28

Atom	x (Å)	y (Å)	z (Å)
C1	-2.200	1.539	-0.104
H2	-2.235	1.570	-1.203
H3	-3.215	1.354	0.272
H4	-1.867	2.525	0.262
C5	-1.229	0.460	0.384
H6	-1.235	0.401	1.482
Cl7	-1.871	-1.208	-0.137
C8	0.206	0.655	-0.139
H9	0.521	1.676	0.141
H10	0.210	0.604	-1.239
C11	1.209	-0.352	0.435
H12	1.251	-0.314	1.532
H13	0.992	-1.377	0.115
Cl14	2.910	0.017	-0.146

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1001	1.0986	1.1030	1.5317	2.1775	2.7665	2.5636	2.7354	2.8226	3.9351	4.2440	4.3289	5.3317
H2	1.1001		1.7848	1.7868	2.1826	3.0946	2.9973	2.8156	3.0677	2.6283	4.2701	4.8136	4.5642	5.4767
H3	1.0986	1.7848		1.7859	2.1818	2.5090	2.9222	3.5165	3.7526	3.8180	4.7446	4.9306	5.0187	6.2835
H4	1.1030	1.7868	1.7859		2.1647	2.5293	3.7539	2.8201	2.5370	3.2015	4.2148	4.4028	4.8392	5.4101
C5	1.5317	2.1826	2.1818	2.1647		1.0996	1.8618	1.5397	2.1444	2.1734	2.5695	2.8390	2.8945	4.1956
H6	2.1775	3.0946	2.5090	2.5293	1.0996		2.3704	2.1837	2.5506	3.0873	2.7631	2.5863	3.1610	4.4694
Cl7	2.7665	2.9973	2.9222	3.7539	1.8618	2.3704		2.7904	3.7570	2.9712	3.2473	3.6511	2.8791	4.9355
C8	2.5636	2.8156	3.5165	2.8201	1.5397	2.1837	2.7904		1.1040	1.1011	1.5325	2.1952	2.1935	2.7778
H9	2.7354	3.0677	3.7526	2.5370	2.1444	2.5506	3.7570	1.1040		1.7741	2.1615	2.5345	3.0891	2.9223
H10	2.8226	2.6283	3.8180	3.2015	2.1734	3.0873	2.9712	1.1011	1.7741		2.1713	3.0985	2.5240	2.9715
C11	3.9351	4.2701	4.7446	4.2148	2.5695	2.7631	3.2473	1.5325	2.1615	2.1713		1.0982	1.0954	1.8352
H12	4.2440	4.8136	4.9306	4.4028	2.8390	2.5863	3.6511	2.1952	2.5345	3.0985	1.0982		1.7906	2.3827
H13	4.3289	4.5642	5.0187	4.8392	2.8945	3.1610	2.8791	2.1935	3.0891	2.5240	1.0954	1.7906		2.3855
Cl14	5.3317	5.4767	6.2835	5.4101	4.1956	4.4694	4.9355	2.7778	2.9223	2.9715	1.8352	2.3827	2.3855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.619	C1	C5	Cl7	108.831
C1	C5	C8	113.166	H2	C1	H3	108.534
H2	C1	H4	108.387	H2	C1	C5	110.995
H3	C1	H4	108.420	H3	C1	C5	111.016
H4	C1	C5	109.412	C5	C8	H9	107.269
C5	C8	H10	109.662	C5	C8	C11	113.515
H6	C5	Cl7	103.320	H6	C5	C8	110.556
Cl7	C5	C8	109.881	C8	C11	H12	112.054
C8	C11	H13	112.096	C8	C11	Cl14	110.825
H9	C8	H10	107.128	H9	C8	C11	109.052
H10	C8	C11	109.982	H12	C11	H13	109.425
H12	C11	Cl14	105.882	H13	C11	Cl14	106.214

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.349
2	H	0.126
3	H	0.125
4	H	0.113
5	C	0.043
6	H	0.113
7	Cl	-0.213
8	C	-0.120
9	H	0.110
10	H	0.119
11	C	-0.161
12	H	0.132
13	H	0.158
14	Cl	-0.194

	x	y	z	Total
	-1.393	1.766	1.001	2.462
CHELPG
AIM
ESP

	x	y	z
x	12.735	0.298	-0.206
y	0.298	10.252	0.139
z	-0.206	0.139	8.182

<r²>	377.285
(<r²>)^1/2	19.424

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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