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	hartrees
Energy at 0K	-1071.934052
Energy at 298.15K	-1071.943114
HF Energy	-1071.934052
Nuclear repulsion energy	364.061613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3181	3064	0.00
2	A_g	3172	3056	0.00
3	A_g	3160	3044	0.00
4	A_g	3087	2974	0.00
5	A_g	1552	1495	0.00
6	A_g	1551	1494	0.00
7	A_g	1469	1415	0.00
8	A_g	1422	1370	0.00
9	A_g	1282	1235	0.00
10	A_g	1218	1173	0.00
11	A_g	1159	1117	0.00
12	A_g	1053	1015	0.00
13	A_g	875	843	0.00
14	A_g	673	648	0.00
15	A_g	487	469	0.00
16	A_g	340	327	0.00
17	A_g	280	270	0.00
18	A_g	245	236	0.00
19	A_u	3193	3076	8.19
20	A_u	3176	3059	7.81
21	A_u	3163	3047	4.12
22	A_u	3087	2974	7.42
23	A_u	1553	1496	27.95
24	A_u	1547	1490	18.33
25	A_u	1469	1415	52.41
26	A_u	1359	1309	1.21
27	A_u	1221	1176	48.93
28	A_u	1123	1082	16.62
29	A_u	1064	1024	27.82
30	A_u	1012	975	28.31
31	A_u	628	605	92.87
32	A_u	357	343	4.07
33	A_u	328	316	3.59
34	A_u	255	245	3.03
35	A_u	206	198	6.20
36	A_u	76	74	5.04

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.975	1.171	-1.608
Cl2	0.975	-1.171	1.608
C3	-1.881	-0.436	0.404
C4	1.881	0.436	-0.404
C5	-0.653	0.407	0.033
C6	0.653	-0.407	-0.033
H7	-2.777	0.190	0.422
H8	2.777	-0.190	-0.422
H9	1.738	0.889	-1.386
H10	-1.738	-0.889	1.386
H11	-2.020	-1.228	-0.339
H12	2.020	1.228	0.339
H13	0.521	-1.214	-0.758
H14	-0.521	1.214	0.758

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.4306	2.7294	3.1852	1.8386	2.7605	2.8862	4.1635	2.7359	3.7139	2.9082	3.5730	2.9410	2.4098
Cl2	4.4306		3.1852	2.7294	2.7605	1.8386	4.1635	2.8862	3.7139	2.7359	3.5730	2.9082	2.4098	2.9410
C3	2.7294	3.1852		3.9447	1.5344	2.5713	1.0932	4.7366	4.2487	1.0917	1.0952	4.2414	2.7795	2.1670
C4	3.1852	2.7294	3.9447		2.5713	1.5344	4.7366	1.0932	1.0917	4.2487	4.2414	1.0952	2.1670	2.7795
C5	1.8386	2.7605	1.5344	2.5713		1.5400	2.1699	3.5110	2.8216	2.1650	2.1631	2.8134	2.1520	1.0935
C6	2.7605	1.8386	2.5713	1.5344	1.5400		3.5110	2.1699	2.1650	2.8216	2.8134	2.1631	1.0935	2.1520
H7	2.8862	4.1635	1.0932	4.7366	2.1699	3.5110		5.6303	4.9130	1.7820	1.7787	4.9086	3.7739	2.4998
H8	4.1635	2.8862	4.7366	1.0932	3.5110	2.1699	5.6303		1.7820	4.9130	4.9086	1.7787	2.4998	3.7739
H9	2.7359	3.7139	4.2487	1.0917	2.8216	2.1650	4.9130	1.7820		4.7881	4.4383	1.7813	2.5095	3.1316
H10	3.7139	2.7359	1.0917	4.2487	2.1650	2.8216	1.7820	4.9130	4.7881		1.7813	4.4383	3.1316	2.5095
H11	2.9082	3.5730	1.0952	4.2414	2.1631	2.8134	1.7787	4.9086	4.4383	1.7813		4.7767	2.5757	3.0685
H12	3.5730	2.9082	4.2414	1.0952	2.8134	2.1631	4.9086	1.7787	1.7813	4.4383	4.7767		3.0685	2.5757
H13	2.9410	2.4098	2.7795	2.1670	2.1520	1.0935	3.7739	2.4998	2.5095	3.1316	2.5757	3.0685		3.0468
H14	2.4098	2.9410	2.1670	2.7795	1.0935	2.1520	2.4998	3.7739	3.1316	2.5095	3.0685	2.5757	3.0468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.697	Cl1	C5	C6	109.269
Cl1	C5	H14	107.824	Cl2	C6	C4	107.697
Cl2	C6	C5	109.269	Cl2	C6	H13	107.824
C3	C5	C6	113.521	C3	C5	H14	109.965
C4	C6	C5	113.521	C4	C6	H13	109.965
C5	C3	H7	110.215	C5	C3	H10	109.916
C5	C3	H11	109.567	C5	C6	H13	108.417
C6	C4	H8	110.215	C6	C4	H9	109.916
C6	C4	H12	109.567	C6	C5	H14	108.417
H7	C3	H10	109.292	H7	C3	H11	108.739
H8	C4	H9	109.292	H8	C4	H12	108.739
H9	C4	H12	109.086	H10	C3	H11	109.086

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)

using model chemistry: HSEh1PBE/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	Cl	-0.035
2	Cl	-0.035
3	C	-0.603
4	C	-0.603
5	C	-0.407
6	C	-0.407
7	H	0.247
8	H	0.247
9	H	0.261
10	H	0.261
11	H	0.240
12	H	0.240
13	H	0.298
14	H	0.298

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	8.052	-0.555	0.899
y	-0.555	7.686	-2.602
z	0.899	-2.602	10.267

<r²>	298.540
(<r²>)^1/2	17.278

All results from a given calculation for C4H8Cl2 (Butane, 2,3-dichloro-, (r*,s*)-)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)