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	hartrees
Energy at 0K	-1077.509905
Energy at 298.15K	-1077.518957
Nuclear repulsion energy	349.858249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3047	4.06
2	A	3153	3031	12.14
3	A	3132	3011	16.15
4	A	3111	2991	8.37
5	A	3095	2975	10.04
6	A	3085	2966	3.79
7	A	3054	2936	17.42
8	A	3048	2931	4.11
9	A	1489	1432	2.70
10	A	1483	1426	4.31
11	A	1479	1422	7.03
12	A	1467	1410	0.95
13	A	1404	1349	4.94
14	A	1385	1332	9.38
15	A	1334	1283	6.58
16	A	1316	1265	10.20
17	A	1275	1226	16.36
18	A	1257	1208	22.60
19	A	1174	1129	9.64
20	A	1123	1080	5.02
21	A	1117	1073	4.35
22	A	1067	1026	1.43
23	A	1029	990	17.40
24	A	956	919	1.63
25	A	915	880	6.19
26	A	779	749	15.82
27	A	765	735	28.68
28	A	633	609	27.86
29	A	435	418	2.60
30	A	408	393	5.26
31	A	336	323	3.50
32	A	251	242	0.33
33	A	242	232	0.17
34	A	149	144	2.08
35	A	117	113	1.26
36	A	77	74	3.39

Atom	x (Å)	y (Å)	z (Å)
C1	-2.179	1.510	-0.102
H2	-2.213	1.539	-1.195
H3	-3.189	1.325	0.270
H4	-1.850	2.491	0.261
C5	-1.217	0.440	0.380
H6	-1.221	0.392	1.473
Cl7	-1.835	-1.189	-0.136
C8	0.203	0.649	-0.133
H9	0.512	1.662	0.154
H10	0.207	0.609	-1.228
C11	1.202	-0.350	0.424
H12	1.234	-0.324	1.515
H13	0.979	-1.367	0.100
Cl14	2.864	0.023	-0.144

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0936	1.0922	1.0958	1.5179	2.1568	2.7214	2.5335	2.7077	2.7885	3.8947	4.1990	4.2775	5.2582
H2	1.0936		1.7736	1.7760	2.1635	3.0691	2.9506	2.7849	3.0427	2.5931	4.2247	4.7642	4.5070	5.4016
H3	1.0922	1.7736		1.7752	2.1644	2.4886	2.8846	3.4825	3.7183	3.7807	4.7020	4.8821	4.9653	6.2054
H4	1.0958	1.7760	1.7752		2.1494	2.5045	3.7009	2.7862	2.5057	3.1604	4.1726	4.3600	4.7868	5.3364
C5	1.5179	2.1635	2.1644	2.1494		1.0940	1.8171	1.5247	2.1294	2.1550	2.5449	2.8071	2.8582	4.1356
H6	2.1568	3.0691	2.4886	2.5045	1.0940		2.3380	2.1621	2.5214	3.0630	2.7422	2.5574	3.1337	4.4084
Cl7	2.7214	2.9506	2.8846	3.7009	1.8171	2.3380		2.7441	3.7037	2.9316	3.1994	3.5906	2.8296	4.8520
C8	2.5335	2.7849	3.4825	2.7862	1.5247	2.1621	2.7441		1.0971	1.0950	1.5184	2.1743	2.1728	2.7335
H9	2.7077	3.0427	3.7183	2.5057	2.1294	2.5214	3.7037	1.0971		1.7631	2.1440	2.5138	3.0651	2.8822
H10	2.7885	2.5931	3.7807	3.1604	2.1550	3.0630	2.9316	1.0950	1.7631		2.1530	3.0738	2.5026	2.9283
C11	3.8947	4.2247	4.7020	4.1726	2.5449	2.7422	3.1994	1.5184	2.1440	2.1530		1.0923	1.0900	1.7954
H12	4.1990	4.7642	4.8821	4.3600	2.8071	2.5574	3.5906	2.1743	2.5138	3.0738	1.0923		1.7764	2.3512
H13	4.2775	4.5070	4.9653	4.7868	2.8582	3.1337	2.8296	2.1728	3.0651	2.5026	1.0900	1.7764		2.3537
Cl14	5.2582	5.4016	6.2054	5.3364	4.1356	4.4084	4.8520	2.7335	2.8822	2.9283	1.7954	2.3512	2.3537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.278	C1	C5	Cl7	109.045
C1	C5	C8	112.751	H2	C1	H3	108.471
H2	C1	H4	108.426	H2	C1	C5	110.834
H3	C1	H4	108.458	H3	C1	C5	110.988
H4	C1	C5	109.590	C5	C8	H9	107.499
C5	C8	H10	109.603	C5	C8	C11	113.500
H6	C5	Cl7	104.088	H6	C5	C8	110.228
Cl7	C5	C8	110.093	C8	C11	H12	111.742
C8	C11	H13	111.764	C8	C11	Cl14	110.874
H9	C8	H10	107.085	H9	C8	C11	109.047
H10	C8	C11	109.881	H12	C11	H13	108.981
H12	C11	Cl14	106.463	H13	C11	Cl14	106.754

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

using model chemistry: B3PW91/6-31G(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	-0.448
2	H	0.163
3	H	0.165
4	H	0.152
5	C	-0.053
6	H	0.160
7	Cl	-0.184
8	C	-0.223
9	H	0.155
10	H	0.163
11	C	-0.251
12	H	0.172
13	H	0.197
14	Cl	-0.169

	x	y	z	Total
	-1.382	1.713	1.003	2.418
CHELPG
AIM
ESP

	x	y	z
x	12.116	0.309	-0.194
y	0.309	9.897	0.140
z	-0.194	0.140	8.033

<r²>	366.760
(<r²>)^1/2	19.151

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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