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	hartrees
Energy at 0K	-1075.237117
Energy at 298.15K	-1075.246535
Nuclear repulsion energy	350.282691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3314	3017	5.00
2	A	3258	2966	37.42
3	A	3245	2954	18.10
4	A	3238	2948	25.48
5	A	3225	2936	3.72
6	A	3221	2932	0.85
7	A	3181	2896	21.70
8	A	3166	2882	12.46
9	A	1621	1476	3.52
10	A	1615	1471	2.28
11	A	1608	1464	8.85
12	A	1602	1458	0.72
13	A	1544	1406	3.52
14	A	1532	1395	8.76
15	A	1466	1334	8.89
16	A	1438	1310	16.79
17	A	1396	1271	17.08
18	A	1383	1259	34.11
19	A	1278	1163	6.00
20	A	1216	1107	9.09
21	A	1197	1090	0.36
22	A	1147	1044	5.41
23	A	1095	997	12.13
24	A	1037	944	1.11
25	A	983	895	9.40
26	A	840	764	9.02
27	A	798	726	51.46
28	A	662	603	45.44
29	A	470	428	3.08
30	A	435	396	7.56
31	A	363	330	4.17
32	A	271	246	0.41
33	A	257	234	0.27
34	A	164	149	2.34
35	A	121	110	1.46
36	A	80	73	4.27

Atom	x (Å)	y (Å)	z (Å)
C1	-2.159	1.523	-0.096
H2	-2.200	1.552	-1.177
H3	-3.157	1.354	0.282
H4	-1.813	2.486	0.262
C5	-1.210	0.438	0.379
H6	-1.211	0.391	1.457
Cl7	-1.857	-1.178	-0.137
C8	0.207	0.632	-0.141
H9	0.518	1.634	0.133
H10	0.209	0.578	-1.222
C11	1.205	-0.362	0.424
H12	1.238	-0.326	1.501
H13	0.999	-1.368	0.108
Cl14	2.867	0.020	-0.142

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0823	1.0808	1.0845	1.5169	2.1424	2.7180	2.5284	2.6887	2.7869	3.8904	4.1838	4.2859	5.2450
H2	1.0823		1.7557	1.7590	2.1543	3.0437	2.9415	2.7774	3.0184	2.5988	4.2214	4.7454	4.5178	5.3931
H3	1.0808	1.7557		1.7576	2.1535	2.4689	2.8767	3.4668	3.6889	3.7675	4.6895	4.8605	4.9711	6.1839
H4	1.0845	1.7590	1.7576		2.1383	2.4861	3.6867	2.7723	2.4858	3.1519	4.1532	4.3308	4.7741	5.3053
C5	1.5169	2.1543	2.1535	2.1383		1.0791	1.8162	1.5225	2.1160	2.1446	2.5447	2.7993	2.8667	4.1312
H6	2.1424	3.0437	2.4689	2.4861	1.0791		2.3287	2.1507	2.5076	3.0386	2.7335	2.5521	3.1308	4.3958
Cl7	2.7180	2.9415	2.8767	3.6867	1.8162	2.3287		2.7458	3.6911	2.9215	3.2187	3.6041	2.8732	4.8737
C8	2.5284	2.7774	3.4668	2.7723	1.5225	2.1507	2.7458		1.0845	1.0823	1.5174	2.1629	2.1653	2.7286
H9	2.6887	3.0184	3.6889	2.4858	2.1160	2.5076	3.6911	1.0845		1.7453	2.1306	2.4965	3.0404	2.8625
H10	2.7869	2.5988	3.7675	3.1519	2.1446	3.0386	2.9215	1.0823	1.7453		2.1418	3.0488	2.4864	2.9223
C11	3.8904	4.2214	4.6895	4.1532	2.5447	2.7335	3.2187	1.5174	2.1306	2.1418		1.0782	1.0749	1.7965
H12	4.1838	4.7454	4.8605	4.3308	2.7993	2.5521	3.6041	2.1629	2.4965	3.0488	1.0782		1.7564	2.3398
H13	4.2859	4.5178	4.9711	4.7741	2.8667	3.1308	2.8732	2.1653	3.0404	2.4864	1.0749	1.7564		2.3406
Cl14	5.2450	5.3931	6.1839	5.3053	4.1312	4.3958	4.8737	2.7286	2.8625	2.9223	1.7965	2.3398	2.3406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.091	C1	C5	Cl7	108.940
C1	C5	C8	112.590	H2	C1	H3	108.518
H2	C1	H4	108.544	H2	C1	C5	110.857
H3	C1	H4	108.527	H3	C1	C5	110.884
H4	C1	C5	109.447	C5	C8	H9	107.329
C5	C8	H10	109.686	C5	C8	C11	113.676
H6	C5	Cl7	104.177	H6	C5	C8	110.354
Cl7	C5	C8	110.350	C8	C11	H12	111.759
C8	C11	H13	112.163	C8	C11	Cl14	110.565
H9	C8	H10	107.312	H9	C8	C11	108.803
H10	C8	C11	109.811	H12	C11	H13	109.322
H12	C11	Cl14	106.257	H13	C11	Cl14	106.473

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

using model chemistry: HF/aug-cc-pVTZ

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	-1.064
2	H	0.288
3	H	0.316
4	H	0.282
5	C	0.317
6	H	0.282
7	Cl	-0.472
8	C	-0.378
9	H	0.286
10	H	0.341
11	C	-0.351
12	H	0.256
13	H	0.282
14	Cl	-0.386

	x	y	z	Total
	-1.448	1.809	1.135	2.580
CHELPG
AIM
ESP

	x	y	z
x	13.159	0.291	-0.170
y	0.291	11.043	0.072
z	-0.170	0.072	9.281

<r²>	368.057
(<r²>)^1/2	19.185

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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