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	hartrees
Energy at 0K	-211.325206
Energy at 298.15K	-211.332483
HF Energy	-211.325206
Nuclear repulsion energy	153.973198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3006	26.52
2	A'	3082	2936	25.70
3	A'	3071	2926	0.37
4	A'	3060	2915	25.84
5	A'	2394	2281	15.32
6	A'	1516	1444	9.37
7	A'	1505	1434	2.05
8	A'	1478	1408	4.91
9	A'	1436	1368	4.32
10	A'	1403	1337	2.49
11	A'	1316	1253	1.19
12	A'	1128	1074	3.84
13	A'	1066	1015	0.16
14	A'	971	925	2.38
15	A'	894	852	2.12
16	A'	536	511	1.05
17	A'	356	339	0.05
18	A'	167	159	6.80
19	A"	3145	2996	48.74
20	A"	3128	2980	0.71
21	A"	3113	2965	0.16
22	A"	1509	1437	11.01
23	A"	1337	1274	0.04
24	A"	1269	1209	0.03
25	A"	1136	1082	0.14
26	A"	882	840	0.22
27	A"	749	713	3.50
28	A"	388	370	0.25
29	A"	229	218	0.01
30	A"	95	91	4.84

Atom	x (Å)	y (Å)	z (Å)
N1	-2.607	0.344	0.000
C2	-1.460	0.500	0.000
C3	0.000	0.639	0.000
C4	0.720	-0.719	0.000
C5	2.238	-0.547	0.000
H6	0.284	1.223	0.881
H7	0.284	1.223	-0.881
H8	0.405	-1.290	0.879
H9	0.405	-1.290	-0.879
H10	2.737	-1.519	0.000
H11	2.574	0.002	0.886
H12	2.574	0.002	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1570	2.6233	3.4922	4.9255	3.1469	3.1469	3.5374	3.5374	5.6590	5.2670	5.2670
C2	1.1570		1.4669	2.4975	3.8430	2.0836	2.0836	2.7303	2.7303	4.6573	4.1602	4.1602
C3	2.6233	1.4669		1.5372	2.5325	1.0946	1.0946	2.1584	2.1584	3.4856	2.7958	2.7958
C4	3.4922	2.4975	1.5372		1.5276	2.1769	2.1769	1.0943	1.0943	2.1699	2.1779	2.1779
C5	4.9255	3.8430	2.5325	1.5276		2.7798	2.7798	2.1641	2.1641	1.0933	1.0954	1.0954
H6	3.1469	2.0836	1.0946	2.1769	2.7798		1.7628	2.5162	3.0707	3.7837	2.5955	3.1403
H7	3.1469	2.0836	1.0946	2.1769	2.7798	1.7628		3.0707	2.5162	3.7837	3.1403	2.5955
H8	3.5374	2.7303	2.1584	1.0943	2.1641	2.5162	3.0707		1.7574	2.5022	2.5247	3.0805
H9	3.5374	2.7303	2.1584	1.0943	2.1641	3.0707	2.5162	1.7574		2.5022	3.0805	2.5247
H10	5.6590	4.6573	3.4856	2.1699	1.0933	3.7837	3.7837	2.5022	2.5022		1.7684	1.7684
H11	5.2670	4.1602	2.7958	2.1779	1.0954	2.5955	3.1403	2.5247	3.0805	1.7684		1.7726
H12	5.2670	4.1602	2.7958	2.1779	1.0954	3.1403	2.5955	3.0805	2.5247	1.7684	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	177.739	C2	C3	C4	112.457
C2	C3	H6	107.980	C2	C3	H7	107.980
C3	C4	C5	111.444	C3	C4	H8	109.055
C3	C4	H9	109.055	C4	C3	H6	110.486
C4	C3	H7	110.486	C4	C5	H10	110.682
C4	C5	H11	111.197	C4	C5	H12	111.197
C5	C4	H8	110.164	C5	C4	H9	110.164
H6	C3	H7	107.262	H8	C4	H9	106.839
H10	C5	H11	107.798	H10	C5	H12	107.798
H11	C5	H12	108.024

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.476
2	C	0.038
3	C	-0.046
4	C	-0.242
5	C	-0.511
6	H	0.199
7	H	0.199
8	H	0.176
9	H	0.176
10	H	0.171
11	H	0.159
12	H	0.159

	x	y	z	Total
	4.341	0.077	0.000	4.342
CHELPG
AIM
ESP

	x	y	z
x	9.777	-0.194	0.000
y	-0.194	6.383	0.000
z	0.000	0.000	6.000

<r²>	159.707
(<r²>)^1/2	12.638

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)