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	hartrees
Energy at 0K	-1077.338728
Energy at 298.15K	-1077.347833
HF Energy	-1076.987110
Nuclear repulsion energy	349.902517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3050	3.81
2	A	3151	3023	15.06
3	A	3130	3003	21.92
4	A	3115	2989	12.86
5	A	3106	2980	6.52
6	A	3096	2970	1.71
7	A	3061	2936	20.98
8	A	3055	2931	2.74
9	A	1511	1449	2.96
10	A	1508	1447	4.46
11	A	1501	1440	8.38
12	A	1489	1429	1.16
13	A	1424	1366	5.05
14	A	1401	1344	8.19
15	A	1352	1297	7.07
16	A	1333	1279	8.75
17	A	1291	1239	13.62
18	A	1275	1224	22.93
19	A	1186	1138	7.10
20	A	1134	1088	7.32
21	A	1124	1079	1.67
22	A	1074	1030	1.83
23	A	1034	992	14.16
24	A	969	929	1.50
25	A	923	886	6.32
26	A	789	757	8.14
27	A	755	725	34.43
28	A	626	600	27.40
29	A	440	422	2.55
30	A	409	393	5.23
31	A	338	325	3.36
32	A	252	242	0.28
33	A	243	233	0.19
34	A	151	145	2.03
35	A	117	112	1.21
36	A	76	73	3.31

Atom	x (Å)	y (Å)	z (Å)
C1	-2.176	1.509	-0.107
H2	-2.202	1.528	-1.195
H3	-3.181	1.322	0.260
H4	-1.851	2.487	0.250
C5	-1.214	0.448	0.386
H6	-1.222	0.397	1.472
Cl7	-1.827	-1.191	-0.137
C8	0.201	0.654	-0.129
H9	0.513	1.659	0.160
H10	0.204	0.612	-1.218
C11	1.188	-0.352	0.427
H12	1.225	-0.324	1.512
H13	0.968	-1.360	0.099
Cl14	2.859	0.022	-0.145

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0883	1.0868	1.0907	1.5142	2.1539	2.7224	2.5263	2.7061	2.7744	3.8811	4.1892	4.2610	5.2496
H2	1.0883		1.7664	1.7692	2.1544	3.0583	2.9416	2.7707	3.0371	2.5738	4.2021	4.7440	4.4792	5.3835
H3	1.0868	1.7664		1.7684	2.1562	2.4821	2.8819	3.4698	3.7109	3.7609	4.6820	4.8676	4.9431	6.1916
H4	1.0907	1.7692	1.7684		2.1400	2.5012	3.6982	2.7778	2.5061	3.1446	4.1625	4.3542	4.7717	5.3304
C5	1.5142	2.1544	2.1562	2.1400		1.0876	1.8269	1.5198	2.1210	2.1465	2.5322	2.7954	2.8484	4.1292
H6	2.1539	3.0583	2.4821	2.5012	1.0876		2.3406	2.1578	2.5150	3.0522	2.7320	2.5519	3.1260	4.4058
Cl7	2.7224	2.9416	2.8819	3.6982	1.8269	2.3406		2.7419	3.6999	2.9230	3.1805	3.5761	2.8099	4.8406
C8	2.5263	2.7707	3.4698	2.7778	1.5198	2.1578	2.7419		1.0919	1.0897	1.5146	2.1675	2.1669	2.7316
H9	2.7061	3.0371	3.7109	2.5061	2.1210	2.5150	3.6999	1.0919		1.7582	2.1383	2.5041	3.0545	2.8771
H10	2.7744	2.5738	3.7609	3.1446	2.1465	3.0522	2.9230	1.0897	1.7582		2.1460	3.0618	2.4919	2.9242
C11	3.8811	4.2021	4.6820	4.1625	2.5322	2.7320	3.1805	1.5146	2.1383	2.1460		1.0862	1.0835	1.8050
H12	4.1892	4.7440	4.8676	4.3542	2.7954	2.5519	3.5761	2.1675	2.5041	3.0618	1.0862		1.7714	2.3527
H13	4.2610	4.4792	4.9431	4.7717	2.8484	3.1260	2.8099	2.1669	3.0545	2.4919	1.0835	1.7714		2.3553
Cl14	5.2496	5.3835	6.1916	5.3304	4.1292	4.4058	4.8406	2.7316	2.8771	2.9242	1.8050	2.3527	2.3553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.692	C1	C5	Cl7	108.776
C1	C5	C8	112.745	H2	C1	H3	108.595
H2	C1	H4	108.575	H2	C1	C5	110.684
H3	C1	H4	108.605	H3	C1	C5	110.920
H4	C1	C5	109.403	C5	C8	H9	107.476
C5	C8	H10	109.588	C5	C8	C11	113.126
H6	C5	Cl7	103.952	H6	C5	C8	110.608
Cl7	C5	C8	109.683	C8	C11	H12	111.850
C8	C11	H13	111.966	C8	C11	Cl14	110.443
H9	C8	H10	107.394	H9	C8	C11	109.165
H10	C8	C11	109.905	H12	C11	H13	109.465
H12	C11	Cl14	106.256	H13	C11	Cl14	106.571

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.280
2	H	0.110
3	H	0.120
4	H	0.100
5	C	-0.025
6	H	0.136
7	Cl	-0.210
8	C	-0.158
9	H	0.116
10	H	0.122
11	C	-0.101
12	H	0.122
13	H	0.145
14	Cl	-0.199

	x	y	z
x	12.910	0.242	-0.219
y	0.242	10.568	0.084
z	-0.219	0.084	8.489

<r²>	367.367
(<r²>)^1/2	19.167

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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