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	hartrees
Energy at 0K	-1074.582864
Energy at 298.15K	-1074.591878
HF Energy	-1074.582864
Nuclear repulsion energy	353.143774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3042	5.04
2	A	3076	3041	2.52
3	A	3055	3020	8.28
4	A	3020	2986	7.68
5	A	3009	2974	7.64
6	A	2997	2963	4.16
7	A	2975	2941	9.61
8	A	2966	2932	3.41
9	A	1422	1405	6.88
10	A	1421	1405	6.29
11	A	1412	1396	13.56
12	A	1395	1379	2.52
13	A	1351	1336	25.74
14	A	1343	1327	10.38
15	A	1285	1270	8.64
16	A	1268	1253	7.52
17	A	1231	1216	15.14
18	A	1214	1200	14.33
19	A	1151	1138	11.38
20	A	1112	1099	2.14
21	A	1096	1083	4.82
22	A	1067	1055	6.58
23	A	1006	995	15.77
24	A	930	920	1.90
25	A	904	893	5.77
26	A	773	764	29.00
27	A	761	753	11.01
28	A	626	618	23.68
29	A	432	427	2.29
30	A	408	404	4.95
31	A	333	329	3.50
32	A	255	252	0.24
33	A	244	241	0.13
34	A	147	145	2.30
35	A	120	119	1.28
36	A	75	74	3.09

Atom	x (Å)	y (Å)	z (Å)
C1	-2.174	1.478	-0.118
H2	-2.187	1.473	-1.216
H3	-3.192	1.290	0.248
H4	-1.846	2.469	0.231
C5	-1.217	0.423	0.383
H6	-1.219	0.416	1.484
Cl7	-1.786	-1.185	-0.135
C8	0.192	0.673	-0.113
H9	0.498	1.680	0.212
H10	0.199	0.646	-1.214
C11	1.185	-0.331	0.424
H12	1.196	-0.306	1.523
H13	0.914	-1.342	0.093
Cl14	2.828	0.021	-0.148

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0990	1.0982	1.0998	1.5099	2.1459	2.6911	2.4993	2.6992	2.7428	3.8530	4.1511	4.1868	5.2102
H2	1.0990		1.7856	1.7894	2.1455	3.0574	2.8973	2.7424	3.0484	2.5256	4.1613	4.7030	4.3881	5.3300
H3	1.0982	1.7856		1.7890	2.1614	2.4866	2.8719	3.4590	3.7103	3.7483	4.6705	4.8403	4.8794	6.1655
H4	1.0998	1.7894	1.7890		2.1455	2.4853	3.6722	2.7380	2.4730	3.0968	4.1305	4.3157	4.7069	5.2902
C5	1.5099	2.1455	2.1614	2.1455		1.1009	1.7830	1.5146	2.1324	2.1453	2.5172	2.7664	2.7818	4.0995
H6	2.1459	3.0574	2.4866	2.4853	1.1009		2.3467	2.1468	2.4822	3.0560	2.7311	2.5212	3.0943	4.3819
Cl7	2.6911	2.8973	2.8719	3.6722	1.7830	2.3467		2.7145	3.6802	2.9078	3.1414	3.5238	2.7146	4.7696
C8	2.4993	2.7424	3.4590	2.7380	1.5146	2.1468	2.7145		1.1009	1.1008	1.5105	2.1547	2.1500	2.7158
H9	2.6992	3.0484	3.7103	2.4730	2.1324	2.4822	3.6802	1.1009		1.7862	2.1355	2.4800	3.0522	2.8835
H10	2.7428	2.5256	3.7483	3.0968	2.1453	3.0560	2.9078	1.1008	1.7862		2.1465	3.0640	2.4834	2.9052
C11	3.8530	4.1613	4.6705	4.1305	2.5172	2.7311	3.1414	1.5105	2.1355	2.1465		1.0990	1.0973	1.7757
H12	4.1511	4.7030	4.8403	4.3157	2.7664	2.5212	3.5238	2.1547	2.4800	3.0640	1.0990		1.7878	2.3585
H13	4.1868	4.3881	4.8794	4.7069	2.7818	3.0943	2.7146	2.1500	3.0522	2.4834	1.0973	1.7878		2.3619
Cl14	5.2102	5.3300	6.1655	5.2902	4.0995	4.3819	4.7696	2.7158	2.8835	2.9052	1.7757	2.3585	2.3619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.557	C1	C5	Cl7	109.341
C1	C5	C8	111.451	H2	C1	H3	108.713
H2	C1	H4	108.944	H2	C1	C5	109.647
H3	C1	H4	108.960	H3	C1	C5	110.947
H4	C1	C5	109.594	C5	C8	H9	108.191
C5	C8	H10	109.194	C5	C8	C11	112.633
H6	C5	Cl7	106.512	H6	C5	C8	109.305
Cl7	C5	C8	110.547	C8	C11	H12	110.329
C8	C11	H13	110.057	C8	C11	Cl14	111.208
H9	C8	H10	108.445	H9	C8	C11	108.710
H10	C8	C11	109.573	H12	C11	H13	108.981
H12	C11	Cl14	107.932	H13	C11	Cl14	108.263

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

using model chemistry: SVWN/TZVP

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	-0.451
2	H	0.181
3	H	0.199
4	H	0.167
5	C	-0.288
6	H	0.236
7	Cl	-0.084
8	C	-0.363
9	H	0.188
10	H	0.202
11	C	-0.329
12	H	0.207
13	H	0.215
14	Cl	-0.080

	x	y	z	Total
	-1.408	1.710	1.002	2.431
CHELPG
AIM
ESP

	x	y	z
x	12.875	0.210	-0.226
y	0.210	10.680	0.110
z	-0.226	0.110	8.690

<r²>	358.784
(<r²>)^1/2	18.942

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

using model chemistry: SVWN/TZVP

States and conformations

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