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	hartrees
Energy at 0K	-1075.159062
Energy at 298.15K	-1075.168471
Nuclear repulsion energy	349.208241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3344	3036	5.70
2	A	3291	2988	26.88
3	A	3273	2971	38.74
4	A	3263	2963	16.30
5	A	3256	2957	2.27
6	A	3250	2951	0.26
7	A	3203	2908	21.61
8	A	3187	2893	13.86
9	A	1602	1454	2.06
10	A	1595	1448	2.37
11	A	1589	1442	8.25
12	A	1582	1436	1.06
13	A	1534	1393	6.72
14	A	1522	1382	6.26
15	A	1453	1319	8.45
16	A	1426	1295	15.00
17	A	1382	1255	21.95
18	A	1364	1239	35.57
19	A	1269	1153	7.52
20	A	1208	1097	7.96
21	A	1198	1088	1.65
22	A	1144	1038	3.15
23	A	1100	999	14.19
24	A	1033	938	1.02
25	A	983	893	9.35
26	A	838	761	8.71
27	A	794	721	53.13
28	A	657	597	49.45
29	A	470	427	2.97
30	A	436	396	8.25
31	A	363	330	4.72
32	A	273	248	0.45
33	A	258	234	0.29
34	A	164	149	2.42
35	A	124	112	1.43
36	A	82	74	4.34

Atom	x (Å)	y (Å)	z (Å)
C1	-2.167	1.524	-0.099
H2	-2.206	1.551	-1.189
H3	-3.173	1.349	0.280
H4	-1.824	2.497	0.261
C5	-1.213	0.444	0.381
H6	-1.218	0.396	1.468
Cl7	-1.857	-1.184	-0.137
C8	0.207	0.636	-0.137
H9	0.523	1.644	0.145
H10	0.211	0.589	-1.227
C11	1.204	-0.364	0.424
H12	1.239	-0.335	1.510
H13	0.996	-1.377	0.098
Cl14	2.872	0.022	-0.143

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0906	1.0890	1.0928	1.5188	2.1519	2.7261	2.5350	2.7030	2.7926	3.8988	4.2004	4.2964	5.2586
H2	1.0906		1.7697	1.7730	2.1625	3.0613	2.9513	2.7870	3.0387	2.6015	4.2304	4.7653	4.5260	5.4060
H3	1.0890	1.7697		1.7710	2.1607	2.4784	2.8847	3.4794	3.7093	3.7809	4.7022	4.8795	4.9843	6.2035
H4	1.0928	1.7730	1.7710		2.1455	2.4976	3.7027	2.7837	2.4998	3.1617	4.1692	4.3545	4.7946	5.3245
C5	1.5188	2.1625	2.1607	2.1455		1.0884	1.8255	1.5243	2.1232	2.1530	2.5491	2.8095	2.8769	4.1407
H6	2.1519	3.0613	2.4784	2.4976	1.0884		2.3415	2.1602	2.5169	3.0568	2.7449	2.5633	3.1500	4.4120
Cl7	2.7261	2.9513	2.8847	3.7027	1.8255	2.3415		2.7521	3.7064	2.9341	3.2182	3.6076	2.8694	4.8805
C8	2.5350	2.7870	3.4794	2.7837	1.5243	2.1602	2.7521		1.0928	1.0909	1.5193	2.1727	2.1748	2.7350
H9	2.7030	3.0387	3.7093	2.4998	2.1232	2.5169	3.7064	1.0928		1.7585	2.1382	2.5082	3.0577	2.8699
H10	2.7926	2.6015	3.7809	3.1617	2.1530	3.0568	2.9341	1.0909	1.7585		2.1495	3.0664	2.4979	2.9295
C11	3.8988	4.2304	4.7022	4.1692	2.5491	2.7449	3.2182	1.5193	2.1382	2.1495		1.0872	1.0841	1.8034
H12	4.2004	4.7653	4.8795	4.3545	2.8095	2.5633	3.6076	2.1727	2.5082	3.0664	1.0872		1.7709	2.3511
H13	4.2964	4.5260	4.9843	4.7946	2.8769	3.1500	2.8694	2.1748	3.0577	2.4979	1.0841	1.7709		2.3522
Cl14	5.2586	5.4060	6.2035	5.3245	4.1407	4.4120	4.8805	2.7350	2.8699	2.9295	1.8034	2.3511	2.3522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.151	C1	C5	Cl7	108.854
C1	C5	C8	112.817	H2	C1	H3	108.567
H2	C1	H4	108.598	H2	C1	C5	110.870
H3	C1	H4	108.528	H3	C1	C5	110.822
H4	C1	C5	109.394	C5	C8	H9	107.286
C5	C8	H10	109.712	C5	C8	C11	113.760
H6	C5	Cl7	104.059	H6	C5	C8	110.430
Cl7	C5	C8	110.157	C8	C11	H12	111.866
C8	C11	H13	112.234	C8	C11	Cl14	110.511
H9	C8	H10	107.279	H9	C8	C11	108.785
H10	C8	C11	109.787	H12	C11	H13	109.295
H12	C11	Cl14	106.195	H13	C11	Cl14	106.423

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

using model chemistry: HF/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	CHELPG
1	C	0.042	-0.269
2	H	0.051	0.087
3	H	0.055	0.091
4	H	0.042	0.082
5	C	-0.195	0.175
6	H	0.078	0.059
7	Cl	-0.176	-0.249
8	C	0.015	0.012
9	H	0.054	0.039
10	H	0.061	0.053
11	C	-0.029	-0.069
12	H	0.080	0.097
13	H	0.102	0.103
14	Cl	-0.180	-0.212

	x	y	z	Total
	-1.449	1.856	1.137	2.615
CHELPG
AIM
ESP

	x	y	z
x	10.967	0.475	-0.270
y	0.475	9.117	0.174
z	-0.270	0.174	7.170

<r²>	369.490
(<r²>)^1/2	19.222

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

using model chemistry: HF/cc-pVDZ

States and conformations

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