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	hartrees
Energy at 0K	-57.155163
Energy at 298.15K	-57.164092
Nuclear repulsion energy	131.965875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3063	17.24
2	A	3183	3047	25.73
3	A	3165	3029	29.64
4	A	3151	3017	11.84
5	A	3125	2991	18.89
6	A	3123	2989	12.88
7	A	3092	2959	16.52
8	A	3079	2947	15.97
9	A	1488	1425	4.57
10	A	1484	1421	3.22
11	A	1478	1415	9.66
12	A	1466	1403	2.46
13	A	1408	1347	10.27
14	A	1390	1330	11.78
15	A	1324	1268	6.18
16	A	1307	1251	13.88
17	A	1263	1209	19.57
18	A	1246	1193	20.96
19	A	1171	1121	9.03
20	A	1121	1073	1.63
21	A	1114	1066	9.73
22	A	1070	1024	2.38
23	A	1024	980	18.28
24	A	947	906	1.41
25	A	913	874	6.61
26	A	775	742	32.28
27	A	763	730	12.63
28	A	638	611	23.74
29	A	421	403	2.20
30	A	399	382	4.41
31	A	324	310	2.98
32	A	248	237	0.33
33	A	234	224	0.21
34	A	143	137	2.36
35	A	115	110	1.12
36	A	71	68	3.39

Atom	x (Å)	y (Å)	z (Å)
C1	-2.196	1.518	-0.105
H2	-2.222	1.538	-1.206
H3	-3.214	1.333	0.266
H4	-1.865	2.507	0.254
C5	-1.226	0.441	0.391
H6	-1.229	0.397	1.490
Cl7	-1.841	-1.196	-0.139
C8	0.203	0.658	-0.133
H9	0.517	1.674	0.162
H10	0.204	0.620	-1.234
C11	1.207	-0.357	0.427
H12	1.233	-0.335	1.525
H13	0.977	-1.376	0.092
Cl14	2.881	0.025	-0.145

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.1007	1.0994	1.1031	1.5322	2.1765	2.7378	2.5484	2.7297	2.7995	3.9208	4.2249	4.2988	5.2915
H2	1.1007		1.7866	1.7882	2.1785	3.0912	2.9598	2.7936	3.0640	2.5938	4.2436	4.7858	4.5175	5.4267
H3	1.0994	1.7866		1.7881	2.1826	2.5127	2.9063	3.5055	3.7470	3.7997	4.7349	4.9135	4.9930	6.2466
H4	1.1031	1.7882	1.7881		2.1669	2.5264	3.7244	2.8009	2.5245	3.1709	4.2027	4.3920	4.8144	5.3702
C5	1.5322	2.1785	2.1826	2.1669		1.0999	1.8281	1.5373	2.1462	2.1716	2.5599	2.8167	2.8710	4.1620
H6	2.1765	3.0912	2.5127	2.5264	1.0999		2.3601	2.1805	2.5374	3.0858	2.7624	2.5689	3.1567	4.4386
Cl7	2.7378	2.9598	2.9063	3.7244	1.8281	2.3601		2.7600	3.7265	2.9462	3.2117	3.6006	2.8335	4.8772
C8	2.5484	2.7936	3.5055	2.8009	1.5373	2.1805	2.7600		1.1034	1.1008	1.5329	2.1906	2.1876	2.7515
H9	2.7297	3.0640	3.7470	2.5245	2.1462	2.5374	3.7265	1.1034		1.7768	2.1604	2.5309	3.0848	2.8987
H10	2.7995	2.5938	3.7997	3.1709	2.1716	3.0858	2.9462	1.1008	1.7768		2.1715	3.0957	2.5175	2.9502
C11	3.9208	4.2436	4.7349	4.2027	2.5599	2.7624	3.2117	1.5329	2.1604	2.1715		1.0992	1.0971	1.8096
H12	4.2249	4.7858	4.9135	4.3920	2.8167	2.5689	3.6006	2.1906	2.5309	3.0957	1.0992		1.7897	2.3736
H13	4.2988	4.5175	4.9930	4.8144	2.8710	3.1567	2.8335	2.1876	3.0848	2.5175	1.0971	1.7897		2.3751
Cl14	5.2915	5.4267	6.2466	5.3702	4.1620	4.4386	4.8772	2.7515	2.8987	2.9502	1.8096	2.3736	2.3751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.492	C1	C5	Cl7	108.808
C1	C5	C8	112.241	H2	C1	H3	108.601
H2	C1	H4	108.471	H2	C1	C5	110.604
H3	C1	H4	108.560	H3	C1	C5	110.998
H4	C1	C5	109.544	C5	C8	H9	107.596
C5	C8	H10	109.698	C5	C8	C11	112.978
H6	C5	Cl7	104.669	H6	C5	C8	110.452
Cl7	C5	C8	109.892	C8	C11	H12	111.598
C8	C11	H13	111.491	C8	C11	Cl14	110.535
H9	C8	H10	107.428	H9	C8	C11	108.974
H10	C8	C11	109.986	H12	C11	H13	109.152
H12	C11	Cl14	106.820	H13	C11	Cl14	107.033

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

using model chemistry: B1B95/CEP-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	-0.351
2	H	0.155
3	H	0.196
4	H	0.136
5	C	-0.232
6	H	0.192
7	Cl	-0.163
8	C	-0.228
9	H	0.141
10	H	0.181
11	C	-0.268
12	H	0.175
13	H	0.194
14	Cl	-0.129

	x	y	z	Total
	-1.375	1.782	1.016	2.470
CHELPG
AIM
ESP

	x	y	z
x	11.432	0.394	-0.249
y	0.394	9.191	0.141
z	-0.249	0.141	6.973

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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