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	hartrees
Energy at 0K	-1077.683699
Energy at 298.15K	-1077.692741
Nuclear repulsion energy	350.324989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3056	4.44
2	A	3169	3046	11.00
3	A	3148	3026	14.79
4	A	3121	3000	10.50
5	A	3102	2982	11.71
6	A	3095	2975	5.92
7	A	3064	2945	18.67
8	A	3059	2941	4.46
9	A	1464	1407	2.16
10	A	1462	1406	2.47
11	A	1452	1396	9.59
12	A	1443	1387	0.89
13	A	1391	1337	9.65
14	A	1378	1325	6.47
15	A	1319	1268	5.52
16	A	1301	1251	9.48
17	A	1261	1212	17.41
18	A	1237	1189	19.59
19	A	1168	1123	11.50
20	A	1123	1080	0.66
21	A	1115	1071	7.50
22	A	1074	1032	2.40
23	A	1026	987	16.00
24	A	949	913	1.40
25	A	916	881	5.74
26	A	779	749	14.94
27	A	764	734	29.49
28	A	630	605	28.99
29	A	430	413	2.35
30	A	408	392	5.88
31	A	333	320	3.69
32	A	253	243	0.27
33	A	242	233	0.15
34	A	146	140	2.36
35	A	121	117	0.85
36	A	73	70	3.15

Atom	x (Å)	y (Å)	z (Å)
C1	-2.183	1.501	-0.109
H2	-2.209	1.524	-1.207
H3	-3.197	1.309	0.260
H4	-1.863	2.490	0.251
C5	-1.217	0.445	0.382
H6	-1.227	0.398	1.480
Cl7	-1.818	-1.193	-0.136
C8	0.200	0.658	-0.123
H9	0.509	1.673	0.172
H10	0.206	0.626	-1.223
C11	1.193	-0.342	0.426
H12	1.228	-0.320	1.523
H13	0.959	-1.362	0.101
Cl14	2.855	0.022	-0.147

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0983	1.0965	1.1001	1.5124	2.1573	2.7193	2.5270	2.7113	2.7774	3.8832	4.1968	4.2558	5.2505
H2	1.0983		1.7812	1.7830	2.1613	3.0741	2.9470	2.7797	3.0513	2.5775	4.2104	4.7613	4.4812	5.3880
H3	1.0965	1.7812		1.7822	2.1634	2.4900	2.8846	3.4797	3.7246	3.7748	4.6933	4.8819	4.9431	6.2009
H4	1.1001	1.7830	1.7822		2.1481	2.5078	3.7040	2.7836	2.5091	3.1509	4.1700	4.3662	4.7772	5.3390
C5	1.5124	2.1613	2.1634	2.1481		1.0990	1.8204	1.5192	2.1285	2.1528	2.5361	2.8053	2.8429	4.1284
H6	2.1573	3.0741	2.4900	2.5078	1.0990		2.3437	2.1613	2.5193	3.0674	2.7407	2.5582	3.1266	4.4099
Cl7	2.7193	2.9470	2.8846	3.7040	1.8204	2.3437		2.7382	3.7047	2.9307	3.1789	3.5773	2.7925	4.8287
C8	2.5270	2.7797	3.4797	2.7836	1.5192	2.1613	2.7382		1.1015	1.0999	1.5133	2.1737	2.1696	2.7308
H9	2.7113	3.0513	3.7246	2.5091	2.1285	2.5193	3.7047	1.1015		1.7701	2.1438	2.5128	3.0690	2.8868
H10	2.7774	2.5775	3.7748	3.1509	2.1528	3.0674	2.9307	1.0999	1.7701		2.1520	3.0787	2.5042	2.9221
C11	3.8832	4.2104	4.6933	4.1700	2.5361	2.7407	3.1789	1.5133	2.1438	2.1520		1.0974	1.0951	1.7958
H12	4.1968	4.7613	4.8819	4.3662	2.8053	2.5582	3.5773	2.1737	2.5128	3.0787	1.0974		1.7834	2.3560
H13	4.2558	4.4812	4.9431	4.7772	2.8429	3.1266	2.7925	2.1696	3.0690	2.5042	1.0951	1.7834		2.3603
Cl14	5.2505	5.3880	6.2009	5.3390	4.1284	4.4099	4.8287	2.7308	2.8868	2.9221	1.7958	2.3560	2.3603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.406	C1	C5	Cl7	109.003
C1	C5	C8	112.929	H2	C1	H3	108.501
H2	C1	H4	108.397	H2	C1	C5	110.765
H3	C1	H4	108.456	H3	C1	C5	111.040
H4	C1	C5	109.608	C5	C8	H9	107.552
C5	C8	H10	109.518	C5	C8	C11	113.501
H6	C5	Cl7	104.051	H6	C5	C8	110.246
Cl7	C5	C8	109.826	C8	C11	H12	111.750
C8	C11	H13	111.558	C8	C11	Cl14	110.940
H9	C8	H10	107.046	H9	C8	C11	109.129
H10	C8	C11	109.869	H12	C11	H13	108.860
H12	C11	Cl14	106.533	H13	C11	Cl14	106.957

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

using model chemistry: B1B95/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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Number	Element	Mulliken
1	C	0.035
2	H	0.049
3	H	0.049
4	H	0.042
5	C	-0.218
6	H	0.071
7	Cl	-0.125
8	C	0.031
9	H	0.048
10	H	0.053
11	C	-0.074
12	H	0.077
13	H	0.093
14	Cl	-0.133

	x	y	z	Total
	-1.349	1.677	0.985	2.366
CHELPG
AIM
ESP

	x	y	z
x	11.600	0.268	-0.246
y	0.268	9.497	0.118
z	-0.246	0.118	7.476

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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