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	hartrees
Energy at 0K	-1075.182991
Energy at 298.15K	-1075.192397
Nuclear repulsion energy	349.701180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3346	3026	10.54
2	A	3286	2972	59.61
3	A	3274	2961	12.70
4	A	3268	2956	31.54
5	A	3253	2942	10.90
6	A	3251	2940	0.37
7	A	3209	2902	25.36
8	A	3191	2886	16.48
9	A	1632	1476	2.31
10	A	1630	1475	4.28
11	A	1623	1468	7.10
12	A	1614	1460	0.82
13	A	1557	1408	4.08
14	A	1547	1399	13.01
15	A	1478	1337	11.66
16	A	1455	1316	20.35
17	A	1413	1278	28.21
18	A	1399	1265	33.76
19	A	1294	1170	4.23
20	A	1226	1109	12.05
21	A	1204	1089	0.11
22	A	1156	1046	6.45
23	A	1102	997	10.67
24	A	1043	943	1.70
25	A	988	893	10.38
26	A	842	762	10.46
27	A	800	724	54.86
28	A	663	600	53.77
29	A	470	425	2.97
30	A	435	393	7.54
31	A	364	329	4.03
32	A	271	245	0.54
33	A	257	232	0.34
34	A	164	149	2.75
35	A	121	110	1.17
36	A	81	73	4.76

Atom	x (Å)	y (Å)	z (Å)
C1	-2.160	1.525	-0.096
H2	-2.202	1.558	-1.178
H3	-3.161	1.358	0.280
H4	-1.817	2.490	0.264
C5	-1.212	0.439	0.380
H6	-1.213	0.390	1.459
Cl7	-1.862	-1.180	-0.138
C8	0.208	0.630	-0.143
H9	0.518	1.636	0.120
H10	0.210	0.568	-1.225
C11	1.208	-0.358	0.433
H12	1.246	-0.309	1.510
H13	1.005	-1.369	0.129
Cl14	2.871	0.019	-0.145

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0832	1.0819	1.0856	1.5187	2.1452	2.7219	2.5314	2.6890	2.7944	3.8945	4.1884	4.2946	5.2518
H2	1.0832		1.7559	1.7595	2.1589	3.0486	2.9485	2.7815	3.0149	2.6080	4.2298	4.7538	4.5342	5.4011
H3	1.0819	1.7559		1.7571	2.1574	2.4739	2.8814	3.4718	3.6928	3.7750	4.6960	4.8694	4.9811	6.1931
H4	1.0856	1.7595	1.7571		2.1425	2.4907	3.6927	2.7795	2.4908	3.1660	4.1583	4.3328	4.7832	5.3155
C5	1.5187	2.1589	2.1574	2.1425		1.0801	1.8198	1.5247	2.1201	2.1480	2.5478	2.8063	2.8711	4.1376
H6	2.1452	3.0486	2.4739	2.4907	1.0801		2.3320	2.1549	2.5186	3.0432	2.7340	2.5571	3.1281	4.4034
Cl7	2.7219	2.9485	2.8814	3.6927	1.8198	2.3320		2.7498	3.6967	2.9208	3.2294	3.6241	2.8856	4.8829
C8	2.5314	2.7815	3.4718	2.7795	1.5247	2.1549	2.7498		1.0855	1.0834	1.5194	2.1666	2.1697	2.7328
H9	2.6890	3.0149	3.6928	2.4908	2.1201	2.5186	3.6967	1.0855		1.7452	2.1331	2.4995	3.0449	2.8674
H10	2.7944	2.6080	3.7750	3.1660	2.1480	3.0432	2.9208	1.0834	1.7452		2.1447	3.0530	2.4931	2.9239
C11	3.8945	4.2298	4.6960	4.1583	2.5478	2.7340	3.2294	1.5194	2.1331	2.1447		1.0789	1.0757	1.8002
H12	4.1884	4.7538	4.8694	4.3328	2.8063	2.5571	3.6241	2.1666	2.4995	3.0530	1.0789		1.7576	2.3422
H13	4.2946	4.5342	4.9811	4.7832	2.8711	3.1281	2.8856	2.1697	3.0449	2.4931	1.0757	1.7576		2.3421
Cl14	5.2518	5.4011	6.1931	5.3155	4.1376	4.4034	4.8829	2.7328	2.8674	2.9239	1.8002	2.3422	2.3421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.123	C1	C5	Cl7	108.903
C1	C5	C8	112.560	H2	C1	H3	108.385
H2	C1	H4	108.441	H2	C1	C5	111.032
H3	C1	H4	108.322	H3	C1	C5	110.993
H4	C1	C5	109.587	C5	C8	H9	107.436
C5	C8	H10	109.738	C5	C8	C11	113.640
H6	C5	Cl7	104.134	H6	C5	C8	110.481
Cl7	C5	C8	110.298	C8	C11	H12	111.874
C8	C11	H13	112.322	C8	C11	Cl14	110.529
H9	C8	H10	107.155	H9	C8	C11	108.799
H10	C8	C11	109.841	H12	C11	H13	109.319
H12	C11	Cl14	106.160	H13	C11	Cl14	106.306

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

using model chemistry: HF/6-311G*

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	ESP
1	C	-0.588	-0.293	-0.437
2	H	0.233	0.088	0.129
3	H	0.243	0.095	0.141
4	H	0.220	0.084	0.125
5	C	-0.287	0.229	0.164
6	H	0.260	0.042	0.078
7	Cl	-0.146	-0.271	-0.254
8	C	-0.399	0.047	0.099
9	H	0.242	0.024	0.033
10	H	0.252	0.039	0.046
11	C	-0.439	-0.033	-0.175
12	H	0.257	0.086	0.125
13	H	0.292	0.094	0.137
14	Cl	-0.138	-0.230	-0.211

	x	y	z	Total
	-1.474	1.957	1.203	2.729
CHELPG
AIM
ESP	-1.493	1.989	1.282	2.798

	x	y	z
x	11.217	0.618	-0.321
y	0.618	9.270	0.203
z	-0.321	0.203	7.168

<r²>	369.788
(<r²>)^1/2	19.230

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

using model chemistry: HF/6-311G*

States and conformations

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