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	hartrees
Energy at 0K	-211.384127
Energy at 298.15K	-211.391415
HF Energy	-211.384127
Nuclear repulsion energy	154.669179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3003	24.36
2	A'	3074	2938	23.00
3	A'	3062	2927	0.28
4	A'	3053	2919	20.55
5	A'	2396	2290	13.58
6	A'	1514	1447	8.50
7	A'	1501	1435	1.62
8	A'	1474	1409	4.20
9	A'	1431	1368	2.97
10	A'	1399	1338	2.45
11	A'	1316	1258	1.42
12	A'	1127	1078	3.08
13	A'	1062	1015	0.21
14	A'	968	925	1.83
15	A'	894	855	1.79
16	A'	543	519	0.69
17	A'	356	340	0.06
18	A'	169	161	6.53
19	A"	3131	2993	44.69
20	A"	3113	2976	0.36
21	A"	3096	2960	0.13
22	A"	1503	1437	8.66
23	A"	1336	1278	0.01
24	A"	1270	1214	0.02
25	A"	1136	1086	0.15
26	A"	881	843	0.18
27	A"	749	716	3.92
28	A"	390	372	0.44
29	A"	227	217	0.02
30	A"	95	91	4.62

Atom	x (Å)	y (Å)	z (Å)
N1	-2.587	0.327	0.000
C2	-1.455	0.507	0.000
C3	0.000	0.643	0.000
C4	0.713	-0.713	0.000
C5	2.226	-0.546	0.000
H6	0.284	1.223	0.878
H7	0.284	1.223	-0.878
H8	0.396	-1.281	0.875
H9	0.396	-1.281	-0.875
H10	2.721	-1.516	0.000
H11	2.561	0.000	0.883
H12	2.561	0.000	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1463	2.6062	3.4599	4.8918	3.1333	3.1333	3.5000	3.5000	5.6190	5.2338	5.2338
C2	1.1463		1.4613	2.4875	3.8288	2.0757	2.0757	2.7179	2.7179	4.6402	4.1433	4.1433
C3	2.6062	1.4613		1.5319	2.5238	1.0900	1.0900	2.1498	2.1498	3.4736	2.7845	2.7845
C4	3.4599	2.4875	1.5319		1.5226	2.1688	2.1688	1.0896	1.0896	2.1628	2.1694	2.1694
C5	4.8918	3.8288	2.5238	1.5226		2.7699	2.7699	2.1571	2.1571	1.0891	1.0914	1.0914
H6	3.1333	2.0757	1.0900	2.1688	2.7699		1.7555	2.5064	3.0582	3.7701	2.5847	3.1276
H7	3.1333	2.0757	1.0900	2.1688	2.7699	1.7555		3.0582	2.5064	3.7701	3.1276	2.5847
H8	3.5000	2.7179	2.1498	1.0896	2.1571	2.5064	3.0582		1.7491	2.4949	2.5157	3.0689
H9	3.5000	2.7179	2.1498	1.0896	2.1571	3.0582	2.5064	1.7491		2.4949	3.0689	2.5157
H10	5.6190	4.6402	3.4736	2.1628	1.0891	3.7701	3.7701	2.4949	2.4949		1.7624	1.7624
H11	5.2338	4.1433	2.7845	2.1694	1.0914	2.5847	3.1276	2.5157	3.0689	1.7624		1.7664
H12	5.2338	4.1433	2.7845	2.1694	1.0914	3.1276	2.5847	3.0689	2.5157	1.7624	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	176.320	C2	C3	C4	112.392
C2	C3	H6	108.009	C2	C3	H7	108.009
C3	C4	C5	111.435	C3	C4	H8	109.019
C3	C4	H9	109.019	C4	C3	H6	110.487
C4	C3	H7	110.487	C4	C5	H10	110.719
C4	C5	H11	111.108	C4	C5	H12	111.108
C5	C4	H8	110.237	C5	C4	H9	110.237
H6	C3	H7	107.275	H8	C4	H9	106.769
H10	C5	H11	107.858	H10	C5	H12	107.858
H11	C5	H12	108.050

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: wB97X-D/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	N	-0.064
2	C	-0.116
3	C	-0.119
4	C	-0.148
5	C	-0.272
6	H	0.118
7	H	0.118
8	H	0.105
9	H	0.105
10	H	0.101
11	H	0.087
12	H	0.087

	x	y	z	Total
	4.212	0.055	0.000	4.212
CHELPG
AIM
ESP

	x	y	z
x	9.748	-0.300	0.000
y	-0.300	6.550	0.000
z	0.000	0.000	6.105

<r²>	158.239
(<r²>)^1/2	12.579

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)