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	hartrees
Energy at 0K	-1077.036473
Energy at 298.15K	-1077.045374
Nuclear repulsion energy	348.076216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	3058	4.49
2	A	3083	3052	10.61
3	A	3061	3030	14.07
4	A	3036	3004	8.75
5	A	3018	2987	9.91
6	A	3006	2975	4.74
7	A	2982	2951	19.68
8	A	2977	2946	0.80
9	A	1445	1430	2.49
10	A	1437	1422	4.61
11	A	1434	1419	5.49
12	A	1419	1405	0.94
13	A	1356	1342	4.36
14	A	1334	1321	9.44
15	A	1289	1275	6.16
16	A	1273	1260	8.30
17	A	1232	1219	15.50
18	A	1214	1201	22.95
19	A	1136	1124	11.53
20	A	1089	1078	1.55
21	A	1084	1073	7.06
22	A	1037	1026	1.67
23	A	998	987	17.67
24	A	926	917	1.90
25	A	888	879	5.77
26	A	757	749	12.63
27	A	740	732	30.76
28	A	610	603	26.77
29	A	424	419	2.82
30	A	397	393	5.25
31	A	327	323	3.62
32	A	246	244	0.32
33	A	236	233	0.18
34	A	145	144	2.05
35	A	116	115	1.21
36	A	76	75	3.15

Atom	x (Å)	y (Å)	z (Å)
C1	-2.193	1.515	-0.105
H2	-2.223	1.543	-1.205
H3	-3.210	1.325	0.268
H4	-1.866	2.504	0.260
C5	-1.223	0.446	0.383
H6	-1.228	0.394	1.484
Cl7	-1.838	-1.198	-0.137
C8	0.203	0.657	-0.133
H9	0.513	1.677	0.157
H10	0.207	0.617	-1.235
C11	1.203	-0.347	0.428
H12	1.238	-0.318	1.527
H13	0.976	-1.371	0.103
Cl14	2.876	0.022	-0.145

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1012	1.0995	1.1034	1.5232	2.1704	2.7363	2.5449	2.7230	2.8008	3.9097	4.2183	4.2912	5.2848
H2	1.1012		1.7860	1.7881	2.1736	3.0888	2.9671	2.7967	3.0590	2.6012	4.2404	4.7865	4.5211	5.4263
H3	1.0995	1.7860		1.7877	2.1752	2.5046	2.8998	3.5003	3.7408	3.7993	4.7219	4.9059	4.9814	6.2378
H4	1.1034	1.7881	1.7877		2.1592	2.5208	3.7232	2.8013	2.5206	3.1771	4.1926	4.3824	4.8081	5.3683
C5	1.5232	2.1736	2.1752	2.1592		1.1023	1.8308	1.5307	2.1400	2.1661	2.5533	2.8198	2.8664	4.1552
H6	2.1704	3.0888	2.5046	2.5208	1.1023		2.3527	2.1743	2.5369	3.0821	2.7522	2.5668	3.1429	4.4312
Cl7	2.7363	2.9671	2.8998	3.7232	1.8308	2.3527		2.7578	3.7256	2.9471	3.2085	3.6063	2.8296	4.8699
C8	2.5449	2.7967	3.5003	2.8013	1.5307	2.1743	2.7578		1.1052	1.1029	1.5241	2.1858	2.1831	2.7481
H9	2.7230	3.0590	3.7408	2.5206	2.1400	2.5369	3.7256	1.1052		1.7756	2.1560	2.5274	3.0839	2.9016
H10	2.8008	2.6012	3.7993	3.1771	2.1661	3.0821	2.9471	1.1029	1.7756		2.1648	3.0931	2.5171	2.9438
C11	3.9097	4.2404	4.7219	4.1926	2.5533	2.7522	3.2085	1.5241	2.1560	2.1648		1.1005	1.0982	1.8065
H12	4.2183	4.7865	4.9059	4.3824	2.8198	2.5668	3.6063	2.1858	2.5274	3.0931	1.1005		1.7901	2.3661
H13	4.2912	4.5211	4.9814	4.8081	2.8664	3.1429	2.8296	2.1831	3.0839	2.5171	1.0982	1.7901		2.3694
Cl14	5.2848	5.4263	6.2378	5.3683	4.1552	4.4312	4.8699	2.7481	2.9016	2.9438	1.8065	2.3661	2.3694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.487	C1	C5	Cl7	108.994
C1	C5	C8	112.883	H2	C1	H3	108.497
H2	C1	H4	108.400	H2	C1	C5	110.811
H3	C1	H4	108.480	H3	C1	C5	111.037
H4	C1	C5	109.543	C5	C8	H9	107.465
C5	C8	H10	109.602	C5	C8	C11	113.407
H6	C5	Cl7	103.880	H6	C5	C8	110.278
Cl7	C5	C8	109.930	C8	C11	H12	111.767
C8	C11	H13	111.688	C8	C11	Cl14	110.917
H9	C8	H10	107.060	H9	C8	C11	109.131
H10	C8	C11	109.951	H12	C11	H13	109.010
H12	C11	Cl14	106.425	H13	C11	Cl14	106.773

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

using model chemistry: PBEPBE/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	-0.417
2	H	0.150
3	H	0.151
4	H	0.139
5	C	-0.023
6	H	0.141
7	Cl	-0.184
8	C	-0.185
9	H	0.138
10	H	0.146
11	C	-0.225
12	H	0.156
13	H	0.181
14	Cl	-0.169

	x	y	z	Total
	-1.375	1.703	0.973	2.396
CHELPG
AIM
ESP

	x	y	z
x	12.571	0.248	-0.189
y	0.248	10.157	0.122
z	-0.189	0.122	8.184

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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