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	hartrees
Energy at 0K	-211.211952
Energy at 298.15K	-211.219257
HF Energy	-211.211952
Nuclear repulsion energy	154.809843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3008	22.41
2	A'	3066	2947	21.38
3	A'	3051	2932	0.57
4	A'	3046	2927	17.90
5	A'	2381	2289	14.31
6	A'	1504	1445	9.18
7	A'	1489	1431	1.39
8	A'	1464	1407	4.01
9	A'	1415	1360	3.42
10	A'	1386	1332	2.54
11	A'	1301	1251	1.16
12	A'	1121	1077	3.06
13	A'	1067	1026	0.28
14	A'	975	937	1.49
15	A'	889	855	2.05
16	A'	542	521	0.73
17	A'	349	335	0.05
18	A'	165	159	6.23
19	A"	3122	3001	40.57
20	A"	3101	2981	0.05
21	A"	3083	2963	0.15
22	A"	1496	1438	8.86
23	A"	1327	1275	0.01
24	A"	1258	1209	0.02
25	A"	1127	1083	0.19
26	A"	873	839	0.18
27	A"	744	715	4.51
28	A"	393	378	0.37
29	A"	250	240	0.01
30	A"	98	94	4.53

Atom	x (Å)	y (Å)	z (Å)
H1	2.719	-1.533	0.000
H2	2.563	-0.016	0.882
H3	2.563	-0.016	-0.882
C4	2.222	-0.563	0.000
H5	0.393	-1.295	0.875
H6	0.393	-1.295	-0.875
C7	0.713	-0.725	0.000
H8	0.293	1.212	0.877
H9	0.293	1.212	-0.877
C10	0.000	0.628	0.000
N11	-2.591	0.382	0.000
C12	-1.448	0.503	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	N11	C12
H1		1.7623	1.7623	1.0904	2.4969	2.4969	2.1627	3.7671	3.7671	3.4733	5.6451	4.6376
H2	1.7623		1.7641	1.0924	2.5191	3.0712	2.1686	2.5802	3.1229	2.7855	5.2438	4.1388
H3	1.7623	1.7641		1.0924	3.0712	2.5191	2.1686	3.1229	2.5802	2.7855	5.2438	4.1388
C4	1.0904	1.0924	1.0924		2.1560	2.1560	1.5178	2.7639	2.7639	2.5209	4.9050	3.8213
H5	2.4969	2.5191	3.0712	2.1560		1.7495	1.0921	2.5090	3.0602	2.1489	3.5329	2.7174
H6	2.4969	3.0712	2.5191	2.1560	1.7495		1.0921	3.0602	2.5090	2.1489	3.5329	2.7174
C7	2.1627	2.1686	2.1686	1.5178	1.0921	1.0921		2.1676	2.1676	1.5296	3.4848	2.4853
H8	3.7671	2.5802	3.1229	2.7639	2.5090	3.0602	2.1676		1.7544	1.0938	3.1267	2.0745
H9	3.7671	3.1229	2.5802	2.7639	3.0602	2.5090	2.1676	1.7544		1.0938	3.1267	2.0745
C10	3.4733	2.7855	2.7855	2.5209	2.1489	2.1489	1.5296	1.0938	1.0938		2.6028	1.4533
N11	5.6451	5.2438	5.2438	4.9050	3.5329	3.5329	3.4848	3.1267	3.1267	2.6028		1.1496
C12	4.6376	4.1388	4.1388	3.8213	2.7174	2.7174	2.4853	2.0745	2.0745	1.4533	1.1496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	59.966	C2	C3	C4	36.152
C2	C3	H6	89.834	C2	C3	H7	65.999
C3	C4	C5	139.667	C3	C4	H8	98.761
C3	C4	H9	68.886	C4	C3	H6	58.313
C4	C3	H7	40.691	C4	C5	H10	71.688
C4	C5	H11	117.054	C4	C5	H12	102.668
C5	C4	H8	59.814	C5	C4	H9	75.802
H6	C3	H7	25.566	H8	C4	H9	37.009
H10	C5	H11	47.157	H10	C5	H12	32.131
H11	C5	H12	15.026

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: HSEh1PBE/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	H	0.111
2	H	0.096
3	H	0.096
4	C	-0.299
5	H	0.109
6	H	0.109
7	C	-0.158
8	H	0.124
9	H	0.124
10	C	-0.143
11	N	-0.071
12	C	-0.097

	x	y	z	Total
	4.197	0.032	0.000	4.197
CHELPG
AIM
ESP

	x	y	z
x	9.865	-0.342	0.000
y	-0.342	6.589	0.000
z	0.000	0.000	6.106

<r²>	157.961
(<r²>)^1/2	12.568

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)