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	hartrees
Energy at 0K	-1075.236123
Energy at 298.15K	-1075.245486
HF Energy	-1075.236123
Nuclear repulsion energy	369.442679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3267	2955	0.00
2	A_g	3258	2947	0.00
3	A_g	3242	2933	0.00
4	A_g	3184	2880	0.00
5	A_g	1615	1461	0.00
6	A_g	1611	1458	0.00
7	A_g	1548	1400	0.00
8	A_g	1521	1376	0.00
9	A_g	1395	1262	0.00
10	A_g	1281	1159	0.00
11	A_g	1219	1103	0.00
12	A_g	1119	1012	0.00
13	A_g	915	827	0.00
14	A_g	754	682	0.00
15	A_g	507	458	0.00
16	A_g	370	335	0.00
17	A_g	303	274	0.00
18	A_g	248	224	0.00
19	A_u	3274	2962	34.74
20	A_u	3266	2955	20.90
21	A_u	3244	2934	24.09
22	A_u	3183	2879	26.17
23	A_u	1616	1461	17.77
24	A_u	1608	1455	5.25
25	A_u	1546	1398	11.06
26	A_u	1438	1301	4.59
27	A_u	1333	1206	51.60
28	A_u	1180	1067	16.83
29	A_u	1103	998	18.47
30	A_u	1042	943	20.52
31	A_u	695	629	118.43
32	A_u	387	350	4.42
33	A_u	358	324	3.05
34	A_u	265	239	2.93
35	A_u	217	197	3.30
36	A_u	68	62	3.60

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.967	1.190	-1.546
Cl2	0.967	-1.190	1.546
C3	-1.876	-0.439	0.406
C4	1.876	0.439	-0.406
C5	-0.654	0.391	0.055
C6	0.654	-0.391	-0.055
H7	-2.760	0.181	0.384
H8	2.760	-0.181	-0.384
H9	1.771	0.858	-1.396
H10	-1.771	-0.858	1.396
H11	-2.007	-1.247	-0.302
H12	2.007	1.247	0.302
H13	0.530	-1.205	-0.750
H14	-0.530	1.205	0.750

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3548	2.7008	3.1529	1.8166	2.7111	2.8211	4.1374	2.7616	3.6743	2.9272	3.5018	2.9339	2.3380
Cl2	4.3548		3.1529	2.7008	2.7111	1.8166	4.1374	2.8211	3.6743	2.7616	3.5018	2.9272	2.3380	2.9339
C3	2.7008	3.1529		3.9378	1.5180	2.5724	1.0806	4.7095	4.2699	1.0799	1.0826	4.2344	2.7772	2.1524
C4	3.1529	2.7008	3.9378		2.5724	1.5180	4.7095	1.0806	1.0799	4.2699	4.2344	1.0826	2.1524	2.7772
C5	1.8166	2.7111	1.5180	2.5724		1.5286	2.1412	3.4897	2.8649	2.1461	2.1540	2.8066	2.1444	1.0779
C6	2.7111	1.8166	2.5724	1.5180	1.5286		3.4897	2.1412	2.1461	2.8649	2.8066	2.1540	1.0779	2.1444
H7	2.8211	4.1374	1.0806	4.7095	2.1412	3.4897		5.5846	4.9148	1.7560	1.7546	4.8851	3.7460	2.4807
H8	4.1374	2.8211	4.7095	1.0806	3.4897	2.1412	5.5846		1.7560	4.9148	4.8851	1.7546	2.4807	3.7460
H9	2.7616	3.6743	4.2699	1.0799	2.8649	2.1461	4.9148	1.7560		4.8260	4.4610	1.7587	2.4925	3.1662
H10	3.6743	2.7616	1.0799	4.2699	2.1461	2.8649	1.7560	4.9148	4.8260		1.7587	4.4610	3.1662	2.4925
H11	2.9272	3.5018	1.0826	4.2344	2.1540	2.8066	1.7546	4.8851	4.4610	1.7587		4.7642	2.5766	3.0499
H12	3.5018	2.9272	4.2344	1.0826	2.8066	2.1540	4.8851	1.7546	1.7587	4.4610	4.7642		3.0499	2.5766
H13	2.9339	2.3380	2.7772	2.1524	2.1444	1.0779	3.7460	2.4807	2.4925	3.1662	2.5766	3.0499		3.0306
H14	2.3380	2.9339	2.1524	2.7772	1.0779	2.1444	2.4807	3.7460	3.1662	2.4925	3.0499	2.5766	3.0306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.844	Cl1	C5	C6	107.972
Cl1	C5	H14	104.861	Cl2	C6	C4	107.844
Cl2	C6	C5	107.972	Cl2	C6	H13	104.861
C3	C5	C6	115.207	C3	C5	H14	110.885
C4	C6	C5	115.207	C4	C6	H13	110.885
C5	C3	H7	109.826	C5	C3	H10	110.255
C5	C3	H11	110.728	C5	C6	H13	109.505
C6	C4	H8	109.826	C6	C4	H9	110.255
C6	C4	H12	110.728	C6	C5	H14	109.505
H7	C3	H10	108.739	H7	C3	H11	108.410
H8	C4	H9	108.739	H8	C4	H12	108.410
H9	C4	H12	108.833	H10	C3	H11	108.833

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

using model chemistry: HF/daug-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	Cl	-0.813
2	Cl	-0.813
3	C	-1.558
4	C	-1.558
5	C	0.578
6	C	0.578
7	H	0.324
8	H	0.324
9	H	0.497
10	H	0.497
11	H	0.412
12	H	0.412
13	H	0.560
14	H	0.560

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	11.133	-0.357	0.610
y	-0.357	10.418	-1.943
z	0.610	-1.943	11.766

<r²>	291.323
(<r²>)^1/2	17.068

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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