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	hartrees
Energy at 0K	-230.632567
Energy at 298.15K	-230.643258
Nuclear repulsion energy	190.518249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3731	3295	35.55
2	A	3512	3101	0.75
3	A	3511	3100	0.85
4	A	3510	3100	1.14
5	A	3503	3093	1.47
6	A	3467	3061	2.10
7	A	3369	2975	4.40
8	A	3356	2964	2.64
9	A	3337	2947	2.31
10	A	3330	2940	0.85
11	A	1694	1496	3.97
12	A	1681	1485	1.63
13	A	1678	1482	4.92
14	A	1674	1478	3.52
15	A	1663	1469	0.41
16	A	1597	1410	20.42
17	A	1563	1380	1.03
18	A	1557	1375	2.01
19	A	1512	1335	1.42
20	A	1468	1296	4.92
21	A	1422	1256	10.29
22	A	1375	1214	0.35
23	A	1275	1126	7.73
24	A	1202	1061	12.64
25	A	1173	1036	23.43
26	A	1136	1003	1.46
27	A	1083	957	8.43
28	A	1060	936	9.58
29	A	1004	886	1.33
30	A	878	775	2.27
31	A	831	734	3.27
32	A	497	439	11.69
33	A	461	407	6.35
34	A	373	329	50.33
35	A	346	305	15.80
36	A	241	213	0.70
37	A	204	180	0.11
38	A	148	131	0.86
39	A	78	69	0.40

Atom	x (Å)	y (Å)	z (Å)
O1	-0.494	1.456	0.059
H2	-0.613	1.376	1.073
C3	-1.828	-0.667	0.002
H4	-1.967	-0.729	1.090
H5	-1.831	-1.686	-0.405
C6	-0.488	0.052	-0.341
H7	-0.374	0.072	-1.443
C8	0.728	-0.726	0.264
H9	0.709	-1.763	-0.106
H10	0.616	-0.768	1.359
C11	2.069	-0.056	-0.098
H12	2.250	-0.111	-1.180
H13	2.047	1.004	0.190
H14	2.906	-0.545	0.418
H15	-2.676	-0.116	-0.426

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		1.0239	2.5074	2.8295	3.4456	1.4599	2.0457	2.5095	3.4402	2.8048	2.9803	3.3944	2.5848	3.9613	2.7322
H2	1.0239		2.6067	2.5029	3.6114	1.9407	2.8437	2.6213	3.6038	2.4872	3.2581	3.9346	2.8272	4.0616	2.9545
C3	2.5074	2.6067		1.0987	1.0978	1.5584	2.1797	2.5704	2.7658	2.7976	3.9466	4.2828	4.2243	4.7538	1.0979
H4	2.8295	2.5029	1.0987		1.7806	2.2007	3.0984	2.8188	3.1077	2.5971	4.2612	4.8292	4.4638	4.9220	1.7831
H5	3.4456	3.6114	1.0978	1.7806		2.1967	2.5086	2.8135	2.5581	3.1533	4.2383	4.4429	4.7569	4.9411	1.7832
C6	1.4599	1.9407	1.5584	2.2007	2.1967		1.1088	1.5654	2.1866	2.1865	2.5716	2.8692	2.7600	3.5288	2.1955
H7	2.0457	2.8437	2.1797	3.0984	2.5086	1.1088		2.1830	2.5158	3.0886	2.7920	2.6439	3.0654	3.8213	2.5237
C8	2.5095	2.6213	2.5704	2.8188	2.8135	1.5654	2.1830		1.1008	1.1021	1.5427	2.1863	2.1768	2.1906	3.5264
H9	3.4402	3.6038	2.7658	3.1077	2.5581	2.1866	2.5158	1.1008		1.7737	2.1833	2.5022	3.0878	2.5663	3.7776
H10	2.8048	2.4872	2.7976	2.5971	3.1533	2.1865	3.0886	1.1021	1.7737		2.1779	3.0901	2.5597	2.4853	3.8013
C11	2.9803	3.2581	3.9466	4.2612	4.2383	2.5716	2.7920	1.5427	2.1833	2.1779		1.0978	1.0982	1.0980	4.7570
H12	3.3944	3.9346	4.2828	4.8292	4.4429	2.8692	2.6439	2.1863	2.5022	3.0901	1.0978		1.7775	1.7810	4.9836
H13	2.5848	2.8272	4.2243	4.4638	4.7569	2.7600	3.0654	2.1768	3.0878	2.5597	1.0982	1.7775		1.7853	4.8930
H14	3.9613	4.0616	4.7538	4.9220	4.9411	3.5288	3.8213	2.1906	2.5663	2.4853	1.0980	1.7810	1.7853		5.6614
H15	2.7322	2.9545	1.0979	1.7831	1.7832	2.1955	2.5237	3.5264	3.7776	3.8013	4.7570	4.9836	4.8930	5.6614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	112.313	O1	C6	H7	104.750
O1	C6	C8	112.054	H2	O1	C6	101.322
C3	C6	H7	108.441	C3	C6	C8	110.743
H4	C3	H5	108.315	H4	C3	C6	110.643
H4	C3	H15	108.539	H5	C3	C6	110.386
H5	C3	H15	108.611	C6	C3	H15	110.282
C6	C8	H9	108.949	C6	C8	H10	108.868
C6	C8	C11	111.666	H7	C6	C8	108.227
C8	C11	H12	110.658	C8	C11	H13	109.884
C8	C11	H14	110.987	H9	C8	H10	107.255
H9	C8	C11	110.243	H10	C8	C11	109.746
H12	C11	H13	108.072	H12	C11	H14	108.406
H13	C11	H14	108.758

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

using model chemistry: B1B95/STO-3G

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	-0.254
2	H	0.165
3	C	-0.240
4	H	0.070
5	H	0.079
6	C	0.027
7	H	0.075
8	C	-0.146
9	H	0.074
10	H	0.065
11	C	-0.229
12	H	0.075
13	H	0.082
14	H	0.075
15	H	0.081

	x	y	z	Total
	-0.130	-1.082	0.828	1.369
CHELPG
AIM
ESP

	x	y	z
x	3.740	-0.006	-0.043
y	-0.006	3.631	0.225
z	-0.043	0.225	3.653

<r²>	147.572
(<r²>)^1/2	12.148

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

using model chemistry: B1B95/STO-3G

States and conformations

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