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	hartrees
Energy at 0K	-1070.393617
Energy at 298.15K	-1070.402616
HF Energy	-1069.873292
Nuclear repulsion energy	340.596075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3100	1.71
2	A	3131	3035	19.07
3	A	3120	3024	3.84
4	A	3115	3019	7.19
5	A	3099	3004	0.37
6	A	3099	3003	5.25
7	A	3045	2952	8.01
8	A	3032	2938	7.52
9	A	1572	1523	5.66
10	A	1565	1516	8.80
11	A	1553	1505	7.33
12	A	1547	1499	1.30
13	A	1483	1437	7.32
14	A	1423	1379	6.82
15	A	1382	1339	7.21
16	A	1371	1329	5.13
17	A	1303	1263	17.12
18	A	1288	1249	39.82
19	A	1194	1157	13.19
20	A	1146	1110	8.53
21	A	1117	1083	0.40
22	A	1064	1031	3.72
23	A	1011	980	8.27
24	A	980	950	1.72
25	A	920	892	7.74
26	A	799	775	7.28
27	A	685	664	29.52
28	A	579	561	26.43
29	A	432	419	2.02
30	A	394	381	7.59
31	A	329	319	4.25
32	A	257	249	0.28
33	A	235	228	0.53
34	A	149	145	3.03
35	A	119	116	1.51
36	A	74	72	4.58

Atom	x (Å)	y (Å)	z (Å)
C1	-2.206	1.557	-0.135
H2	-2.207	1.534	-1.233
H3	-3.225	1.369	0.225
H4	-1.885	2.555	0.203
C5	-1.234	0.502	0.413
H6	-1.264	0.444	1.505
Cl7	-1.883	-1.232	-0.146
C8	0.204	0.675	-0.111
H9	0.540	1.688	0.163
H10	0.204	0.596	-1.206
C11	1.172	-0.356	0.486
H12	1.251	-0.282	1.574
H13	0.948	-1.374	0.169
Cl14	2.943	0.008	-0.167

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0977	1.0969	1.1009	1.5365	2.1948	2.8078	2.5668	2.7660	2.8074	3.9320	4.2735	4.3175	5.3776
H2	1.0977		1.7861	1.7908	2.1727	3.0939	2.9896	2.7946	3.0855	2.5876	4.2363	4.8102	4.5145	5.4761
H3	1.0969	1.7861		1.7894	2.1797	2.5170	2.9496	3.5143	3.7793	3.7953	4.7301	4.9580	4.9943	6.3283
H4	1.1009	1.7908	1.7894		2.1637	2.5559	3.8022	2.8274	2.5762	3.1916	4.2305	4.4458	4.8442	5.4712
C5	1.5365	2.1727	2.1797	2.1637		1.0943	1.9333	1.5396	2.1483	2.1669	2.5550	2.8529	2.8880	4.2455
H6	2.1948	3.0939	2.5170	2.5559	1.0943		2.4322	2.1952	2.5696	3.0867	2.7592	2.6195	3.1605	4.5483
Cl7	2.8078	2.9896	2.9496	3.8022	1.9333	2.4322		2.8270	3.8063	2.9700	3.2399	3.6985	2.8520	4.9822
C8	2.5668	2.7946	3.5143	2.8274	1.5396	2.1952	2.8270		1.1011	1.0979	1.5353	2.2026	2.1985	2.8198
H9	2.7660	3.0855	3.7793	2.5762	2.1483	2.5696	3.8063	1.1011		1.7824	2.1631	2.5251	3.0888	2.9501
H10	2.8074	2.5876	3.7953	3.1916	2.1669	3.0867	2.9700	1.0979	1.7824		2.1693	3.0972	2.5151	2.9873
C11	3.9320	4.2363	4.7301	4.2305	2.5550	2.7592	3.2399	1.5353	2.1631	2.1693		1.0926	1.0899	1.9225
H12	4.2735	4.8102	4.9580	4.4458	2.8529	2.6195	3.6985	2.2026	2.5251	3.0972	1.0926		1.8049	2.4445
H13	4.3175	4.5145	4.9943	4.8442	2.8880	3.1605	2.8520	2.1985	3.0888	2.5151	1.0899	1.8049		2.4497
Cl14	5.3776	5.4761	6.3283	5.4712	4.2455	4.5483	4.9822	2.8198	2.9501	2.9873	1.9225	2.4445	2.4497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.987	C1	C5	Cl7	107.490
C1	C5	C8	113.111	H2	C1	H3	108.949
H2	C1	H4	109.074	H2	C1	C5	110.022
H3	C1	H4	109.011	H3	C1	C5	110.622
H4	C1	C5	109.135	C5	C8	H9	107.724
C5	C8	H10	109.345	C5	C8	C11	112.388
H6	C5	Cl7	103.394	H6	C5	C8	111.793
Cl7	C5	C8	108.444	C8	C11	H12	112.814
C8	C11	H13	112.642	C8	C11	Cl14	108.759
H9	C8	H10	108.297	H9	C8	C11	109.154
H10	C8	C11	109.828	H12	C11	H13	111.574
H12	C11	Cl14	104.983	H13	C11	Cl14	105.461

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

using model chemistry: QCISD/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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All results from a given calculation for C4H8Cl2 (Butane, 1,3-dichloro-)

using model chemistry: QCISD/3-21G

States and conformations

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