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	hartrees
Energy at 0K	-211.183195
Energy at 298.15K	-211.190518
HF Energy	-211.183195
Nuclear repulsion energy	154.518192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3007	30.46
2	A'	3073	2949	27.97
3	A'	3060	2936	0.81
4	A'	3051	2928	22.99
5	A'	2386	2290	12.40
6	A'	1521	1459	10.89
7	A'	1506	1445	2.19
8	A'	1481	1421	4.36
9	A'	1430	1372	5.07
10	A'	1398	1341	2.54
11	A'	1312	1259	0.61
12	A'	1127	1082	4.02
13	A'	1071	1028	0.17
14	A'	980	940	2.04
15	A'	894	858	2.26
16	A'	545	523	0.97
17	A'	353	339	0.06
18	A'	169	162	6.09
19	A"	3130	3004	56.59
20	A"	3109	2984	0.11
21	A"	3092	2967	0.39
22	A"	1517	1456	11.69
23	A"	1344	1290	0.00
24	A"	1273	1221	0.05
25	A"	1138	1092	0.32
26	A"	880	844	0.17
27	A"	746	716	4.75
28	A"	400	384	0.28
29	A"	254	244	0.02
30	A"	101	97	4.28

Atom	x (Å)	y (Å)	z (Å)
N1	-2.596	0.388	0.000
C2	-1.450	0.503	0.000
C3	0.000	0.628	0.000
C4	0.714	-0.727	0.000
C5	2.226	-0.566	0.000
H6	0.294	1.214	0.878
H7	0.294	1.214	-0.878
H8	0.393	-1.299	0.876
H9	0.393	-1.299	-0.876
H10	2.724	-1.538	0.000
H11	2.570	-0.020	0.883
H12	2.570	-0.020	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1519	2.6073	3.4928	4.9153	3.1314	3.1314	3.5431	3.5431	5.6582	5.2571	5.2571
C2	1.1519		1.4554	2.4892	3.8280	2.0778	2.0778	2.7232	2.7232	4.6466	4.1491	4.1491
C3	2.6073	1.4554		1.5321	2.5259	1.0955	1.0955	2.1538	2.1538	3.4806	2.7938	2.7938
C4	3.4928	2.4892	1.5321		1.5206	2.1716	2.1716	1.0942	1.0942	2.1677	2.1744	2.1744
C5	4.9153	3.8280	2.5259	1.5206		2.7696	2.7696	2.1593	2.1593	1.0926	1.0943	1.0943
H6	3.1314	2.0778	1.0955	2.1716	2.7696		1.7556	2.5155	3.0666	3.7751	2.5890	3.1311
H7	3.1314	2.0778	1.0955	2.1716	2.7696	1.7556		3.0666	2.5155	3.7751	3.1311	2.5890
H8	3.5431	2.7232	2.1538	1.0942	2.1593	2.5155	3.0666		1.7521	2.5012	2.5252	3.0776
H9	3.5431	2.7232	2.1538	1.0942	2.1593	3.0666	2.5155	1.7521		2.5012	3.0776	2.5252
H10	5.6582	4.6466	3.4806	2.1677	1.0926	3.7751	3.7751	2.5012	2.5012		1.7637	1.7637
H11	5.2571	4.1491	2.7938	2.1744	1.0943	2.5890	3.1311	2.5252	3.0776	1.7637		1.7665
H12	5.2571	4.1491	2.7938	2.1744	1.0943	3.1311	2.5890	3.0776	2.5252	1.7637	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.194	C2	C3	C4	112.836
C2	C3	H6	108.257	C2	C3	H7	108.257
C3	C4	C5	111.671	C3	C4	H8	109.046
C3	C4	H9	109.046	C4	C3	H6	110.374
C4	C3	H7	110.374	C4	C5	H10	111.046
C4	C5	H11	111.473	C4	C5	H12	111.473
C5	C4	H8	110.275	C5	C4	H9	110.275
H6	C3	H7	106.510	H8	C4	H9	106.375
H10	C5	H11	107.508	H10	C5	H12	107.508
H11	C5	H12	107.631

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: HSEh1PBE/6-311G*

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	N	-0.270
2	C	0.154
3	C	-0.490
4	C	-0.448
5	C	-0.667
6	H	0.269
7	H	0.269
8	H	0.244
9	H	0.244
10	H	0.239
11	H	0.228
12	H	0.228

	x	y	z	Total
	4.110	0.041	0.000	4.110
CHELPG
AIM
ESP

	x	y	z
x	9.258	-0.267	0.000
y	-0.267	6.059	0.000
z	0.000	0.000	5.628

<r²>	158.549
(<r²>)^1/2	12.592

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)