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	hartrees
Energy at 0K	-1077.500318
Energy at 298.15K	-1077.509425
HF Energy	-1077.500318
Nuclear repulsion energy	350.441389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3036	3.69
2	A	3182	3014	10.62
3	A	3166	2998	16.72
4	A	3143	2977	11.36
5	A	3132	2966	8.33
6	A	3125	2960	3.25
7	A	3087	2923	16.65
8	A	3083	2920	0.51
9	A	1523	1443	4.06
10	A	1518	1437	7.50
11	A	1518	1437	3.27
12	A	1503	1424	1.47
13	A	1439	1363	7.21
14	A	1422	1346	12.67
15	A	1365	1293	7.46
16	A	1342	1271	15.81
17	A	1308	1238	22.98
18	A	1289	1221	12.76
19	A	1204	1140	8.40
20	A	1147	1086	6.06
21	A	1139	1078	2.87
22	A	1089	1031	1.66
23	A	1054	998	16.29
24	A	975	923	1.44
25	A	936	886	6.52
26	A	795	753	32.53
27	A	783	742	12.19
28	A	647	613	30.26
29	A	444	421	2.28
30	A	416	394	5.27
31	A	344	326	3.33
32	A	256	243	0.28
33	A	247	234	0.19
34	A	155	147	2.29
35	A	122	115	1.21
36	A	66	62	3.84

Atom	x (Å)	y (Å)	z (Å)
C1	-2.170	1.518	-0.102
H2	-2.201	1.529	-1.195
H3	-3.183	1.358	0.273
H4	-1.811	2.489	0.251
C5	-1.225	0.416	0.381
H6	-1.221	0.404	1.475
Cl7	-1.868	-1.174	-0.137
C8	0.209	0.643	-0.127
H9	0.515	1.646	0.189
H10	0.215	0.616	-1.221
C11	1.230	-0.360	0.420
H12	1.244	-0.333	1.512
H13	0.994	-1.373	0.098
Cl14	2.879	0.018	-0.146

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0932	1.0926	1.0939	1.5295	2.1515	2.7083	2.5342	2.7038	2.7837	3.9182	4.2056	4.2898	5.2664
H2	1.0932		1.7749	1.7790	2.1622	3.0588	2.9214	2.7806	3.0506	2.5822	4.2359	4.7608	4.5052	5.4021
H3	1.0926	1.7749		1.7778	2.1759	2.4912	2.8826	3.4895	3.7107	3.7854	4.7378	4.8988	4.9937	6.2223
H4	1.0939	1.7790	1.7778		2.1578	2.4883	3.6833	2.7623	2.4755	3.1273	4.1700	4.3462	4.7754	5.3157
C5	1.5295	2.1622	2.1759	2.1578		1.0944	1.7914	1.5375	2.1392	2.1631	2.5745	2.8172	2.8641	4.1562
H6	2.1515	3.0588	2.4912	2.4883	1.0944		2.3467	2.1604	2.4922	3.0622	2.7755	2.5733	3.1561	4.4255
Cl7	2.7083	2.9214	2.8826	3.6833	1.7914	2.3467		2.7588	3.7058	2.9519	3.2506	3.6206	2.8780	4.8936
C8	2.5342	2.7806	3.4895	2.7623	1.5375	2.1604	2.7588		1.0950	1.0949	1.5318	2.1706	2.1749	2.7421
H9	2.7038	3.0506	3.7107	2.4755	2.1392	2.4922	3.7058	1.0950		1.7718	2.1411	2.4897	3.0575	2.8889
H10	2.7837	2.5822	3.7854	3.1273	2.1631	3.0622	2.9519	1.0949	1.7718		2.1623	3.0714	2.5104	2.9344
C11	3.9182	4.2359	4.7378	4.1700	2.5745	2.7755	3.2506	1.5318	2.1411	2.1623		1.0928	1.0891	1.7838
H12	4.2056	4.7608	4.8988	4.3462	2.8172	2.5733	3.6206	2.1706	2.4897	3.0714	1.0928		1.7732	2.3549
H13	4.2898	4.5052	4.9937	4.7754	2.8641	3.1561	2.8780	2.1749	3.0575	2.5104	1.0891	1.7732		2.3552
Cl14	5.2664	5.4021	6.2223	5.3157	4.1562	4.4255	4.8936	2.7421	2.8889	2.9344	1.7838	2.3549	2.3552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.033	C1	C5	Cl7	109.021
C1	C5	C8	111.432	H2	C1	H3	108.590
H2	C1	H4	108.859	H2	C1	C5	109.938
H3	C1	H4	108.794	H3	C1	C5	111.066
H4	C1	C5	109.550	C5	C8	H9	107.516
C5	C8	H10	109.358	C5	C8	C11	114.023
H6	C5	Cl7	106.298	H6	C5	C8	109.184
Cl7	C5	C8	111.712	C8	C11	H12	110.473
C8	C11	H13	111.036	C8	C11	Cl14	111.367
H9	C8	H10	108.011	H9	C8	C11	108.046
H10	C8	C11	109.696	H12	C11	H13	108.715
H12	C11	Cl14	107.456	H13	C11	Cl14	107.662

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

using model chemistry: M06-2X/6-31G*

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	-0.469
2	H	0.184
3	H	0.190
4	H	0.174
5	C	-0.254
6	H	0.205
7	Cl	-0.083
8	C	-0.285
9	H	0.186
10	H	0.194
11	C	-0.413
12	H	0.207
13	H	0.234
14	Cl	-0.072

	x	y	z	Total
	-1.408	1.716	1.050	2.455
CHELPG
AIM
ESP

	x	y	z
x	11.076	0.494	-0.262
y	0.494	9.163	0.226
z	-0.262	0.226	7.302

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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