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	hartrees
Energy at 0K	-1077.636486
Energy at 298.15K	-1077.645568
Nuclear repulsion energy	350.903288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3043	5.39
2	A	3188	3027	13.35
3	A	3168	3007	17.93
4	A	3146	2987	11.58
5	A	3132	2973	11.06
6	A	3123	2965	4.82
7	A	3090	2933	19.22
8	A	3085	2929	3.07
9	A	1524	1447	3.85
10	A	1519	1442	3.91
11	A	1515	1438	8.30
12	A	1502	1425	1.35
13	A	1437	1364	7.18
14	A	1416	1345	12.72
15	A	1362	1293	7.05
16	A	1341	1273	14.22
17	A	1305	1239	20.89
18	A	1285	1220	15.33
19	A	1200	1139	9.10
20	A	1146	1088	6.74
21	A	1135	1078	3.34
22	A	1087	1032	1.88
23	A	1049	996	17.89
24	A	972	923	1.78
25	A	930	883	6.47
26	A	791	751	15.52
27	A	774	735	30.72
28	A	639	607	31.20
29	A	435	413	2.58
30	A	411	390	5.80
31	A	337	319	3.55
32	A	257	244	0.35
33	A	243	231	0.19
34	A	150	142	2.60
35	A	122	116	0.89
36	A	78	74	3.67

Atom	x (Å)	y (Å)	z (Å)
C1	-2.176	1.503	-0.105
H2	-2.205	1.526	-1.197
H3	-3.185	1.318	0.264
H4	-1.850	2.484	0.253
C5	-1.215	0.440	0.383
H6	-1.219	0.399	1.474
Cl7	-1.821	-1.188	-0.136
C8	0.201	0.654	-0.128
H9	0.510	1.662	0.170
H10	0.204	0.625	-1.221
C11	1.193	-0.351	0.418
H12	1.218	-0.338	1.508
H13	0.963	-1.360	0.083
Cl14	2.853	0.024	-0.143

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0919	1.0905	1.0938	1.5138	2.1517	2.7152	2.5239	2.7047	2.7717	3.8813	4.1849	4.2531	5.2428
H2	1.0919		1.7712	1.7736	2.1571	3.0618	2.9394	2.7732	3.0427	2.5728	4.2047	4.7444	4.4727	5.3814
H3	1.0905	1.7712		1.7724	2.1600	2.4846	2.8814	3.4725	3.7123	3.7649	4.6882	4.8660	4.9408	6.1892
H4	1.0938	1.7736	1.7724		2.1441	2.4975	3.6931	2.7748	2.5008	3.1386	4.1627	4.3537	4.7669	5.3231
C5	1.5138	2.1571	2.1600	2.1441		1.0921	1.8135	1.5202	2.1246	2.1493	2.5352	2.7915	2.8417	4.1234
H6	2.1517	3.0618	2.4846	2.4975	1.0921		2.3394	2.1558	2.5075	3.0559	2.7381	2.5464	3.1290	4.3978
Cl7	2.7152	2.9394	2.8814	3.6931	1.8135	2.3394		2.7357	3.6949	2.9269	3.1772	3.5584	2.7977	4.8293
C8	2.5239	2.7732	3.4725	2.7748	1.5202	2.1558	2.7357		1.0951	1.0933	1.5145	2.1671	2.1645	2.7267
H9	2.7047	3.0427	3.7123	2.5008	2.1246	2.5075	3.6949	1.0951		1.7614	2.1402	2.5086	3.0575	2.8763
H10	2.7717	2.5728	3.7649	3.1386	2.1493	3.0559	2.9269	1.0933	1.7614		2.1482	3.0661	2.4931	2.9226
C11	3.8813	4.2047	4.6882	4.1627	2.5352	2.7381	3.1772	1.5145	2.1402	2.1482		1.0906	1.0883	1.7919
H12	4.1849	4.7444	4.8660	4.3537	2.7915	2.5464	3.5584	2.1671	2.5086	3.0661	1.0906		1.7724	2.3517
H13	4.2531	4.4727	4.9408	4.7669	2.8417	3.1290	2.7977	2.1645	3.0575	2.4931	1.0883	1.7724		2.3542
Cl14	5.2428	5.3814	6.1892	5.3231	4.1234	4.3978	4.8293	2.7267	2.8763	2.9226	1.7919	2.3517	2.3542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.273	C1	C5	Cl7	109.048
C1	C5	C8	112.583	H2	C1	H3	108.501
H2	C1	H4	108.482	H2	C1	C5	110.714
H3	C1	H4	108.474	H3	C1	C5	111.028
H4	C1	C5	109.571	C5	C8	H9	107.543
C5	C8	H10	109.567	C5	C8	C11	113.316
H6	C5	Cl7	104.490	H6	C5	C8	110.149
Cl7	C5	C8	109.984	C8	C11	H12	111.545
C8	C11	H13	111.476	C8	C11	Cl14	110.832
H9	C8	H10	107.196	H9	C8	C11	109.139
H10	C8	C11	109.873	H12	C11	H13	108.866
H12	C11	Cl14	106.808	H13	C11	Cl14	107.100

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

using model chemistry: B1B95/6-31G*

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	-0.480
2	H	0.188
3	H	0.193
4	H	0.177
5	C	-0.262
6	H	0.211
7	Cl	-0.080
8	C	-0.294
9	H	0.191
10	H	0.200
11	C	-0.421
12	H	0.210
13	H	0.236
14	Cl	-0.070

	x	y	z	Total
	-1.407	1.738	1.039	2.466
CHELPG
AIM
ESP

	x	y	z
x	11.081	0.418	-0.237
y	0.418	9.099	0.190
z	-0.237	0.190	7.206

<r²>	364.446
(<r²>)^1/2	19.090

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

using model chemistry: B1B95/6-31G*

States and conformations

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