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	hartrees
Energy at 0K	-232.135358
Energy at 298.15K	-232.146739
HF Energy	-232.135358
Nuclear repulsion energy	192.993641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3511	3382	1.09
2	A	3169	3052	14.39
3	A	3162	3046	14.57
4	A	3146	3030	44.88
5	A	3137	3022	23.23
6	A	3110	2996	8.69
7	A	3097	2983	14.77
8	A	3073	2960	22.06
9	A	3058	2946	16.32
10	A	3044	2933	14.79
11	A	1577	1519	9.30
12	A	1559	1501	16.35
13	A	1555	1498	11.32
14	A	1554	1497	1.44
15	A	1537	1481	1.95
16	A	1451	1398	2.97
17	A	1450	1397	31.63
18	A	1416	1364	34.88
19	A	1404	1352	4.80
20	A	1384	1333	1.78
21	A	1363	1313	1.17
22	A	1296	1249	6.13
23	A	1213	1168	7.75
24	A	1148	1106	22.72
25	A	1104	1063	49.24
26	A	1057	1018	17.22
27	A	1028	991	10.88
28	A	1016	979	27.15
29	A	931	897	15.86
30	A	839	809	8.63
31	A	791	762	1.87
32	A	497	478	14.72
33	A	450	433	7.60
34	A	377	363	78.80
35	A	351	338	67.70
36	A	263	253	2.34
37	A	248	239	1.16
38	A	229	220	0.02
39	A	141	136	0.25

Atom	x (Å)	y (Å)	z (Å)
O1	0.453	1.428	-0.052
H2	0.561	1.464	-1.036
C3	1.828	-0.630	-0.009
H4	1.956	-0.642	-1.099
H5	1.871	-1.662	0.356
C6	0.483	0.030	0.344
H7	0.366	0.049	1.432
C8	-0.708	-0.741	-0.255
H9	-0.701	-1.777	0.105
H10	-0.577	-0.765	-1.347
C11	-2.046	-0.058	0.091
H12	-2.196	-0.050	1.176
H13	-2.013	0.979	-0.254
H14	-2.895	-0.569	-0.376
H15	2.655	-0.062	0.431

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9912	2.4751	2.7642	3.4235	1.4530	2.0273	2.4685	3.4100	2.7472	2.9109	3.2728	2.5155	3.9122	2.7016
H2	0.9912		2.6547	2.5276	3.6641	1.9919	2.8518	2.6613	3.6607	2.5220	3.2222	3.8455	2.7338	4.0638	2.9779
C3	2.4751	2.6547		1.0973	1.0954	1.5396	2.1619	2.5509	2.7801	2.7556	3.9174	4.2351	4.1722	4.7380	1.0947
H4	2.7642	2.5276	1.0973		1.7781	2.1687	3.0673	2.7962	3.1302	2.5480	4.2156	4.7712	4.3701	4.9052	1.7793
H5	3.4235	3.6641	1.0954	1.7781		2.1883	2.5193	2.8057	2.5869	3.1134	4.2404	4.4506	4.7362	4.9437	1.7829
C6	1.4530	1.9919	1.5396	2.1687	2.1883		1.0944	1.5398	2.1734	2.1475	2.5425	2.8062	2.7365	3.5050	2.1755
H7	2.0273	2.8518	2.1619	3.0673	2.5193	1.0944		2.1503	2.4965	3.0448	2.7615	2.5768	3.0612	3.7794	2.4998
C8	2.4685	2.6613	2.5509	2.7962	2.8057	1.5398	2.1503		1.0969	1.0994	1.5413	2.1771	2.1589	2.1969	3.4984
H9	3.4100	3.6607	2.7801	3.1302	2.5869	2.1734	2.4965	1.0969		1.7738	2.1822	2.5223	3.0731	2.5497	3.7826
H10	2.7472	2.5220	2.7556	2.5480	3.1134	2.1475	3.0448	1.0994	1.7738		2.1736	3.0816	2.5094	2.5208	3.7546
C11	2.9109	3.2222	3.9174	4.2156	4.2404	2.5425	2.7615	1.5413	2.1822	2.1736		1.0953	1.0933	1.0957	4.7125
H12	3.2728	3.8455	4.2351	4.7712	4.4506	2.8062	2.5768	2.1771	2.5223	3.0816	1.0953		1.7716	1.7793	4.9073
H13	2.5155	2.7338	4.1722	4.3701	4.7362	2.7365	3.0612	2.1589	3.0731	2.5094	1.0933	1.7716		1.7856	4.8315
H14	3.9122	4.0638	4.7380	4.9052	4.9437	3.5050	3.7794	2.1969	2.5497	2.5208	1.0957	1.7793	1.7856		5.6307
H15	2.7016	2.9779	1.0947	1.7793	1.7829	2.1755	2.4998	3.4984	3.7826	3.7546	4.7125	4.9073	4.8315	5.6307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.566	O1	C6	H7	104.586
O1	C6	C8	111.111	H2	O1	C6	107.662
C3	C6	H7	109.147	C3	C6	C8	111.863
H4	C3	H5	108.370	H4	C3	C6	109.514
H4	C3	H15	108.527	H5	C3	C6	111.177
H5	C3	H15	108.990	C6	C3	H15	110.201
C6	C8	H9	109.892	C6	C8	H10	107.752
C6	C8	C11	111.218	H7	C6	C8	108.241
C8	C11	H12	110.176	C8	C11	H13	108.867
C8	C11	H14	111.721	H9	C8	H10	107.733
H9	C8	C11	110.480	H10	C8	C11	109.663
H12	C11	H13	108.091	H12	C11	H14	108.596
H13	C11	H14	109.316

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)

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	O	-0.552
2	H	0.340
3	C	-0.634
4	H	0.200
5	H	0.212
6	C	-0.015
7	H	0.236
8	C	-0.451
9	H	0.213
10	H	0.199
11	C	-0.621
12	H	0.210
13	H	0.228
14	H	0.205
15	H	0.231

	x	y	z	Total
	0.370	-1.337	-1.047	1.738
CHELPG
AIM
ESP

	x	y	z
x	7.025	-0.066	-0.066
y	-0.066	6.271	-0.203
z	-0.066	-0.203	6.288

<r²>	145.021
(<r²>)^1/2	12.042

All results from a given calculation for C4H10O (2-Butanol, (.+/-.)-)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)