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	hartrees
Energy at 0K	-1077.704044
Energy at 298.15K	-1077.713125
HF Energy	-1077.704044
Nuclear repulsion energy	350.321270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3041	3.11
2	A	3156	3019	14.35
3	A	3134	2998	21.98
4	A	3119	2984	8.75
5	A	3109	2974	8.11
6	A	3103	2969	1.54
7	A	3065	2932	15.00
8	A	3057	2925	8.49
9	A	1495	1430	4.31
10	A	1492	1428	9.43
11	A	1491	1426	4.93
12	A	1480	1416	1.32
13	A	1419	1358	7.37
14	A	1400	1339	10.40
15	A	1349	1290	6.26
16	A	1325	1268	9.34
17	A	1284	1229	22.70
18	A	1275	1220	11.61
19	A	1186	1135	10.19
20	A	1134	1085	6.43
21	A	1123	1074	1.80
22	A	1072	1026	1.47
23	A	1039	994	16.05
24	A	966	924	1.06
25	A	927	887	6.67
26	A	782	748	21.80
27	A	771	738	21.18
28	A	639	611	26.74
29	A	445	426	2.26
30	A	415	397	5.08
31	A	344	330	3.28
32	A	248	237	0.36
33	A	228	218	0.24
34	A	155	149	2.08
35	A	115	110	1.14
36	A	62	59	3.58

Atom	x (Å)	y (Å)	z (Å)
C1	-2.159	1.522	-0.096
H2	-2.200	1.547	-1.185
H3	-3.164	1.356	0.285
H4	-1.809	2.492	0.260
C5	-1.211	0.439	0.377
H6	-1.207	0.394	1.465
Cl7	-1.855	-1.182	-0.136
C8	0.205	0.636	-0.143
H9	0.516	1.647	0.130
H10	0.204	0.582	-1.233
C11	1.203	-0.354	0.424
H12	1.231	-0.315	1.510
H13	0.986	-1.369	0.110
Cl14	2.868	0.018	-0.142

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0895	1.0878	1.0913	1.5150	2.1485	2.7208	2.5254	2.6880	2.7858	3.8856	4.1769	4.2771	5.2476
H2	1.0895		1.7684	1.7703	2.1551	3.0555	2.9434	2.7748	3.0196	2.5910	4.2172	4.7433	4.5089	5.3954
H3	1.0878	1.7684		1.7687	2.1596	2.4794	2.8862	3.4722	3.6953	3.7749	4.6927	4.8590	4.9681	6.1937
H4	1.0913	1.7703	1.7687		2.1415	2.4932	3.6952	2.7687	2.4776	3.1513	4.1476	4.3223	4.7692	5.3066
C5	1.5150	2.1551	2.1596	2.1415		1.0887	1.8178	1.5218	2.1221	2.1483	2.5421	2.7957	2.8582	4.1336
H6	2.1485	3.0555	2.4794	2.4932	1.0887		2.3377	2.1540	2.5141	3.0503	2.7304	2.5394	3.1234	4.3967
Cl7	2.7208	2.9434	2.8862	3.6952	1.8178	2.3377		2.7475	3.7005	2.9245	3.2177	3.6034	2.8578	4.8729
C8	2.5254	2.7748	3.4722	2.7687	1.5218	2.1540	2.7475		1.0924	1.0908	1.5160	2.1655	2.1667	2.7336
H9	2.6880	3.0196	3.6953	2.4776	2.1221	2.5141	3.7005	1.0924		1.7579	2.1358	2.5023	3.0525	2.8738
H10	2.7858	2.5910	3.7749	3.1513	2.1483	3.0503	2.9245	1.0908	1.7579		2.1491	3.0629	2.4941	2.9333
C11	3.8856	4.2172	4.6927	4.1476	2.5421	2.7304	3.2177	1.5160	2.1358	2.1491		1.0874	1.0848	1.7968
H12	4.1769	4.7433	4.8590	4.3223	2.7957	2.5394	3.6034	2.1655	2.5023	3.0629	1.0874		1.7700	2.3494
H13	4.2771	4.5089	4.9681	4.7692	2.8582	3.1234	2.8578	2.1667	3.0525	2.4941	1.0848	1.7700		2.3513
Cl14	5.2476	5.3954	6.1937	5.3066	4.1336	4.3967	4.8729	2.7336	2.8738	2.9333	1.7968	2.3494	2.3513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.133	C1	C5	Cl7	109.106
C1	C5	C8	112.527	H2	C1	H3	108.620
H2	C1	H4	108.535	H2	C1	C5	110.613
H3	C1	H4	108.513	H3	C1	C5	111.072
H4	C1	C5	109.423	C5	C8	H9	107.396
C5	C8	H10	109.522	C5	C8	C11	113.613
H6	C5	Cl7	104.260	H6	C5	C8	110.098
Cl7	C5	C8	110.394	C8	C11	H12	111.511
C8	C11	H13	111.768	C8	C11	Cl14	110.928
H9	C8	H10	107.250	H9	C8	C11	108.845
H10	C8	C11	109.988	H12	C11	H13	109.147
H12	C11	Cl14	106.486	H13	C11	Cl14	106.752

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

using model chemistry: wB97X-D/aug-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	-1.062
2	H	0.271
3	H	0.297
4	H	0.261
5	C	0.441
6	H	0.242
7	Cl	-0.473
8	C	-0.313
9	H	0.272
10	H	0.302
11	C	-0.353
12	H	0.231
13	H	0.230
14	Cl	-0.345

	x	y	z	Total
	-1.381	1.725	1.041	2.443
CHELPG
AIM
ESP

	x	y	z
x	13.944	0.190	-0.152
y	0.190	11.653	0.032
z	-0.152	0.032	9.854

<r²>	366.426
(<r²>)^1/2	19.142

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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