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	hartrees
Energy at 0K	-1075.132224
Energy at 298.15K	-1075.141601
Nuclear repulsion energy	369.232846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3283	2973	0.00
2	A_g	3272	2963	0.00
3	A_g	3256	2948	0.00
4	A_g	3193	2892	0.00
5	A_g	1614	1462	0.00
6	A_g	1610	1458	0.00
7	A_g	1547	1400	0.00
8	A_g	1518	1375	0.00
9	A_g	1395	1263	0.00
10	A_g	1279	1158	0.00
11	A_g	1218	1103	0.00
12	A_g	1117	1011	0.00
13	A_g	915	829	0.00
14	A_g	757	685	0.00
15	A_g	506	458	0.00
16	A_g	372	337	0.00
17	A_g	304	275	0.00
18	A_g	248	224	0.00
19	A_u	3286	2976	36.97
20	A_u	3282	2972	23.02
21	A_u	3260	2952	14.64
22	A_u	3193	2891	25.47
23	A_u	1615	1462	15.64
24	A_u	1607	1455	4.29
25	A_u	1544	1399	9.46
26	A_u	1434	1299	5.51
27	A_u	1332	1206	54.43
28	A_u	1178	1067	15.69
29	A_u	1100	996	19.88
30	A_u	1041	942	19.38
31	A_u	703	636	118.61
32	A_u	388	351	4.34
33	A_u	358	324	3.02
34	A_u	266	240	3.12
35	A_u	217	197	3.12
36	A_u	69	62	3.71

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.966	1.190	-1.545
Cl2	0.966	-1.190	1.545
C3	-1.879	-0.440	0.407
C4	1.879	0.440	-0.407
C5	-0.656	0.392	0.054
C6	0.656	-0.392	-0.054
H7	-2.765	0.182	0.382
H8	2.765	-0.182	-0.382
H9	1.775	0.858	-1.400
H10	-1.775	-0.858	1.400
H11	-2.009	-1.250	-0.302
H12	2.009	1.250	0.302
H13	0.530	-1.206	-0.753
H14	-0.530	1.206	0.753

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3531	2.7023	3.1547	1.8141	2.7123	2.8225	4.1418	2.7649	3.6772	2.9305	3.5025	2.9336	2.3397
Cl2	4.3531		3.1547	2.7023	2.7123	1.8141	4.1418	2.8225	3.6772	2.7649	3.5025	2.9305	2.3397	2.9336
C3	2.7023	3.1547		3.9446	1.5213	2.5765	1.0827	4.7174	4.2779	1.0822	1.0846	4.2407	2.7813	2.1563
C4	3.1547	2.7023	3.9446		2.5765	1.5213	4.7174	1.0827	1.0822	4.2779	4.2407	1.0846	2.1563	2.7813
C5	1.8141	2.7123	1.5213	2.5765		1.5316	2.1450	3.4955	2.8701	2.1510	2.1579	2.8101	2.1474	1.0803
C6	2.7123	1.8141	2.5765	1.5213	1.5316		3.4955	2.1450	2.1510	2.8701	2.8101	2.1579	1.0803	2.1474
H7	2.8225	4.1418	1.0827	4.7174	2.1450	3.4955		5.5940	4.9235	1.7598	1.7582	4.8924	3.7510	2.4862
H8	4.1418	2.8225	4.7174	1.0827	3.4955	2.1450	5.5940		1.7598	4.9235	4.8924	1.7582	2.4862	3.7510
H9	2.7649	3.6772	4.2779	1.0822	2.8701	2.1510	4.9235	1.7598		4.8356	4.4682	1.7625	2.4954	3.1733
H10	3.6772	2.7649	1.0822	4.2779	2.1510	2.8701	1.7598	4.9235	4.8356		1.7625	4.4682	3.1733	2.4954
H11	2.9305	3.5025	1.0846	4.2407	2.1579	2.8101	1.7582	4.8924	4.4682	1.7625		4.7708	2.5788	3.0554
H12	3.5025	2.9305	4.2407	1.0846	2.8101	2.1579	4.8924	1.7582	1.7625	4.4682	4.7708		3.0554	2.5788
H13	2.9336	2.3397	2.7813	2.1563	2.1474	1.0803	3.7510	2.4862	2.4954	3.1733	2.5788	3.0554		3.0349
H14	2.3397	2.9336	2.1563	2.7813	1.0803	2.1474	2.4862	3.7510	3.1733	2.4954	3.0554	2.5788	3.0349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.907	Cl1	C5	C6	108.032
Cl1	C5	H14	105.029	Cl2	C6	C4	107.907
Cl2	C6	C5	108.032	Cl2	C6	H13	105.029
C3	C5	C6	115.122	C3	C5	H14	110.825
C4	C6	C5	115.122	C4	C6	H13	110.825
C5	C3	H7	109.772	C5	C3	H10	110.283
C5	C3	H11	110.686	C5	C6	H13	109.390
C6	C4	H8	109.772	C6	C4	H9	110.283
C6	C4	H12	110.686	C6	C5	H14	109.390
H7	C3	H10	108.756	H7	C3	H11	108.431
H8	C4	H9	108.756	H8	C4	H12	108.431
H9	C4	H12	108.865	H10	C3	H11	108.865

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

using model chemistry: HF/6-31G(2df,p)

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	-0.196
2	Cl	-0.196
3	C	-0.414
4	C	-0.414
5	C	-0.063
6	C	-0.063
7	H	0.163
8	H	0.163
9	H	0.175
10	H	0.175
11	H	0.154
12	H	0.154
13	H	0.181
14	H	0.181

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	9.434	-0.411	0.633
y	-0.411	8.877	-1.951
z	0.633	-1.951	10.395

<r²>	291.322
(<r²>)^1/2	17.068

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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