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	hartrees
Energy at 0K	-1072.610419
Energy at 298.15K	-1072.619528
Nuclear repulsion energy	349.716128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3054	2.87
2	A	3173	3030	10.95
3	A	3155	3013	14.15
4	A	3145	3003	2.21
5	A	3125	2984	5.82
6	A	3123	2982	3.57
7	A	3086	2946	7.49
8	A	3074	2936	6.75
9	A	1554	1484	7.77
10	A	1545	1475	12.38
11	A	1535	1466	9.18
12	A	1521	1452	3.53
13	A	1458	1392	13.78
14	A	1397	1334	10.68
15	A	1370	1309	6.00
16	A	1358	1297	6.87
17	A	1310	1251	5.25
18	A	1306	1247	28.32
19	A	1210	1155	8.49
20	A	1151	1099	16.24
21	A	1124	1073	0.48
22	A	1079	1030	5.76
23	A	1030	983	13.69
24	A	984	939	3.49
25	A	928	887	7.43
26	A	802	766	10.38
27	A	739	706	36.41
28	A	615	587	30.96
29	A	438	418	2.61
30	A	412	394	6.04
31	A	340	324	3.78
32	A	262	250	0.26
33	A	248	237	0.38
34	A	152	145	2.60
35	A	125	119	0.86
36	A	75	72	3.64

Atom	x (Å)	y (Å)	z (Å)
C1	-2.196	1.498	-0.121
H2	-2.198	1.494	-1.214
H3	-3.209	1.297	0.234
H4	-1.887	2.488	0.230
C5	-1.223	0.448	0.401
H6	-1.234	0.411	1.492
Cl7	-1.802	-1.202	-0.140
C8	0.196	0.677	-0.118
H9	0.508	1.683	0.182
H10	0.194	0.629	-1.211
C11	1.183	-0.342	0.440
H12	1.219	-0.307	1.530
H13	0.936	-1.349	0.109
Cl14	2.855	0.024	-0.152

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0927	1.0916	1.0950	1.5241	2.1709	2.7288	2.5298	2.7278	2.7663	3.8889	4.2008	4.2392	5.2623
H2	1.0927		1.7767	1.7809	2.1571	3.0705	2.9288	2.7574	3.0514	2.5432	4.1884	4.7379	4.4336	5.3690
H3	1.0916	1.7767		1.7791	2.1660	2.5037	2.8923	3.4790	3.7372	3.7561	4.6924	4.8840	4.9190	6.2082
H4	1.0950	1.7809	1.7791		2.1518	2.5167	3.7093	2.7822	2.5268	3.1396	4.1806	4.3752	4.7649	5.3575
C5	1.5241	2.1571	2.1660	2.1518		1.0920	1.8302	1.5287	2.1381	2.1535	2.5330	2.7940	2.8243	4.1375
H6	2.1709	3.0705	2.5037	2.5167	1.0920		2.3635	2.1705	2.5243	3.0648	2.7416	2.5557	3.1175	4.4246
Cl7	2.7288	2.9288	2.8923	3.7093	1.8302	2.3635		2.7427	3.7102	2.9125	3.1601	3.5653	2.7529	4.8157
C8	2.5298	2.7574	3.4790	2.7822	1.5287	2.1705	2.7427		1.0959	1.0936	1.5244	2.1746	2.1686	2.7380
H9	2.7278	3.0514	3.7372	2.5268	2.1381	2.5243	3.7102	1.0959		1.7749	2.1506	2.5065	3.0636	2.8939
H10	2.7663	2.5432	3.7561	3.1396	2.1535	3.0648	2.9125	1.0936	1.7749		2.1564	3.0723	2.4917	2.9277
C11	3.8889	4.1884	4.6924	4.1806	2.5330	2.7416	3.1601	1.5244	2.1506	2.1564		1.0907	1.0887	1.8114
H12	4.2008	4.7379	4.8840	4.3752	2.7940	2.5557	3.5653	2.1746	2.5065	3.0723	1.0907		1.7846	2.3704
H13	4.2392	4.4336	4.9190	4.7649	2.8243	3.1175	2.7529	2.1686	3.0636	2.4917	1.0887	1.7846		2.3744
Cl14	5.2623	5.3690	6.2082	5.3575	4.1375	4.4246	4.8157	2.7380	2.8939	2.9277	1.8114	2.3704	2.3744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.087	C1	C5	Cl7	108.541
C1	C5	C8	111.928	H2	C1	H3	108.852
H2	C1	H4	108.991	H2	C1	C5	109.950
H3	C1	H4	108.901	H3	C1	C5	110.718
H4	C1	C5	109.396	C5	C8	H9	107.967
C5	C8	H10	109.295	C5	C8	C11	112.129
H6	C5	Cl7	105.138	H6	C5	C8	110.726
Cl7	C5	C8	109.154	C8	C11	H12	111.439
C8	C11	H13	111.080	C8	C11	Cl14	110.032
H9	C8	H10	108.318	H9	C8	C11	109.228
H10	C8	C11	109.813	H12	C11	H13	109.947
H12	C11	Cl14	106.890	H13	C11	Cl14	107.280

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

using model chemistry: B1B95/3-21G*

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	-0.584
2	H	0.233
3	H	0.237
4	H	0.222
5	C	-0.375
6	H	0.267
7	Cl	-0.058
8	C	-0.411
9	H	0.247
10	H	0.254
11	C	-0.519
12	H	0.258
13	H	0.286
14	Cl	-0.058

	x	y	z	Total
	-1.487	1.839	1.082	2.601
CHELPG
AIM
ESP

	x	y	z
x	10.680	0.447	-0.271
y	0.447	8.737	0.230
z	-0.271	0.230	6.834

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/3-21G*

States and conformations

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