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	hartrees
Energy at 0K	-1077.548162
Energy at 298.15K	-1077.557003
Nuclear repulsion energy	343.651928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3081	6.60
2	A	3054	3058	17.11
3	A	3028	3033	23.73
4	A	3011	3016	18.14
5	A	3001	3006	6.26
6	A	2992	2997	3.10
7	A	2959	2964	27.64
8	A	2953	2957	0.62
9	A	1429	1432	1.69
10	A	1427	1430	2.05
11	A	1418	1420	6.52
12	A	1409	1411	0.32
13	A	1356	1358	2.16
14	A	1335	1337	8.12
15	A	1287	1289	4.42
16	A	1270	1272	6.61
17	A	1221	1223	13.42
18	A	1207	1209	33.23
19	A	1124	1126	11.87
20	A	1077	1079	4.07
21	A	1073	1075	5.44
22	A	1021	1022	1.44
23	A	983	984	14.49
24	A	923	924	2.38
25	A	879	880	6.80
26	A	763	764	6.52
27	A	696	697	38.65
28	A	569	570	32.37
29	A	425	426	3.78
30	A	390	390	7.46
31	A	325	325	4.99
32	A	248	248	0.36
33	A	233	233	0.25
34	A	146	147	2.02
35	A	114	115	1.28
36	A	72	73	2.96

Atom	x (Å)	y (Å)	z (Å)
C1	-2.201	1.543	-0.109
H2	-2.232	1.573	-1.216
H3	-3.225	1.359	0.267
H4	-1.868	2.537	0.258
C5	-1.231	0.466	0.385
H6	-1.243	0.409	1.492
Cl7	-1.877	-1.213	-0.138
C8	0.206	0.659	-0.131
H9	0.524	1.684	0.158
H10	0.213	0.617	-1.240
C11	1.208	-0.352	0.436
H12	1.253	-0.318	1.541
H13	0.986	-1.383	0.112
Cl14	2.918	0.015	-0.148

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1080	1.1062	1.1108	1.5313	2.1831	2.7753	2.5644	2.7419	2.8216	3.9386	4.2560	4.3318	5.3420
H2	1.1080		1.7972	1.7985	2.1889	3.1087	3.0085	2.8205	3.0815	2.6248	4.2745	4.8291	4.5665	5.4849
H3	1.1062	1.7972		1.7972	2.1883	2.5168	2.9325	3.5247	3.7651	3.8260	4.7555	4.9488	5.0275	6.3020
H4	1.1108	1.7985	1.7972		2.1707	2.5383	3.7711	2.8249	2.5415	3.2027	4.2240	4.4198	4.8509	5.4246
C5	1.5313	2.1889	2.1883	2.1707		1.1077	1.8733	1.5398	2.1491	2.1791	2.5736	2.8497	2.8996	4.2073
H6	2.1831	3.1087	2.5168	2.5383	1.1077		2.3845	2.1901	2.5552	3.1018	2.7750	2.5997	3.1748	4.4893
Cl7	2.7753	3.0085	2.9325	3.7711	1.8733	2.3845		2.8008	3.7746	2.9881	3.2541	3.6627	2.8782	4.9492
C8	2.5644	2.8205	3.5247	2.8249	1.5398	2.1901	2.8008		1.1117	1.1091	1.5328	2.2018	2.1994	2.7870
H9	2.7419	3.0815	3.7651	2.5415	2.1491	2.5552	3.7746	1.1117		1.7860	2.1663	2.5402	3.1022	2.9341
H10	2.8216	2.6248	3.8260	3.2027	2.1791	3.1018	2.9881	1.1091	1.7860		2.1772	3.1129	2.5347	2.9785
C11	3.9386	4.2745	4.7555	4.2240	2.5736	2.7750	3.2541	1.5328	2.1663	2.1772		1.1064	1.1035	1.8434
H12	4.2560	4.8291	4.9488	4.4198	2.8497	2.5997	3.6627	2.2018	2.5402	3.1129	1.1064		1.8028	2.3953
H13	4.3318	4.5665	5.0275	4.8509	2.8996	3.1748	2.8782	2.1994	3.1022	2.5347	1.1035	1.8028		2.3990
Cl14	5.3420	5.4849	6.3020	5.4246	4.2073	4.4893	4.9492	2.7870	2.9341	2.9785	1.8434	2.3953	2.3990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.608	C1	C5	Cl7	108.794
C1	C5	C8	113.236	H2	C1	H3	108.523
H2	C1	H4	108.302	H2	C1	C5	111.048
H3	C1	H4	108.320	H3	C1	C5	111.107
H4	C1	C5	109.456	C5	C8	H9	107.189
C5	C8	H10	109.632	C5	C8	C11	113.778
H6	C5	Cl7	103.233	H6	C5	C8	110.579
Cl7	C5	C8	109.908	C8	C11	H12	112.066
C8	C11	H13	112.050	C8	C11	Cl14	110.937
H9	C8	H10	107.068	H9	C8	C11	108.960
H10	C8	C11	109.962	H12	C11	H13	109.325
H12	C11	Cl14	105.863	H13	C11	Cl14	106.257

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

using model chemistry: BLYP/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	0.087
2	H	0.025
3	H	0.022
4	H	0.018
5	C	-0.134
6	H	0.037
7	Cl	-0.143
8	C	0.103
9	H	0.017
10	H	0.021
11	C	-0.024
12	H	0.050
13	H	0.066
14	Cl	-0.144

	x	y	z	Total
	-1.321	1.688	0.972	2.353
CHELPG
AIM
ESP

	x	y	z
x	12.345	0.282	-0.263
y	0.282	9.966	0.120
z	-0.263	0.120	7.719

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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