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	hartrees
Energy at 0K	-211.386454
Energy at 298.15K	-211.393740
HF Energy	-211.386454
Nuclear repulsion energy	154.685286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3003	24.24
2	A'	3072	2939	21.87
3	A'	3061	2928	0.20
4	A'	3052	2920	20.48
5	A'	2392	2289	15.35
6	A'	1513	1447	8.78
7	A'	1500	1435	1.68
8	A'	1473	1409	4.20
9	A'	1430	1368	2.86
10	A'	1399	1338	2.31
11	A'	1316	1259	1.62
12	A'	1127	1078	3.11
13	A'	1062	1015	0.24
14	A'	968	926	1.79
15	A'	893	855	1.75
16	A'	543	519	0.71
17	A'	356	341	0.07
18	A'	169	162	6.94
19	A"	3129	2993	42.89
20	A"	3111	2976	0.60
21	A"	3095	2960	0.09
22	A"	1502	1437	8.54
23	A"	1337	1279	0.02
24	A"	1270	1215	0.01
25	A"	1137	1087	0.12
26	A"	881	842	0.18
27	A"	746	713	3.77
28	A"	390	373	0.64
29	A"	224	214	0.01
30	A"	95	91	4.83

Atom	x (Å)	y (Å)	z (Å)
N1	-2.586	0.326	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	-0.545	0.000
H6	0.284	1.223	0.878
H7	0.284	1.223	-0.878
H8	0.396	-1.280	0.875
H9	0.396	-1.280	-0.875
H10	2.721	-1.516	0.000
H11	2.561	0.001	0.883
H12	2.561	0.001	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1459	2.6058	3.4588	4.8905	3.1330	3.1330	3.4988	3.4988	5.6175	5.2325	5.2325
C2	1.1459		1.4613	2.4874	3.8283	2.0755	2.0755	2.7179	2.7179	4.6396	4.1427	4.1427
C3	2.6058	1.4613		1.5318	2.5232	1.0899	1.0899	2.1497	2.1497	3.4729	2.7838	2.7838
C4	3.4588	2.4874	1.5318		1.5224	2.1686	2.1686	1.0895	1.0895	2.1624	2.1692	2.1692
C5	4.8905	3.8283	2.5232	1.5224		2.7693	2.7693	2.1569	2.1569	1.0891	1.0913	1.0913
H6	3.1330	2.0755	1.0899	2.1686	2.7693		1.7556	2.5061	3.0580	3.7694	2.5839	3.1269
H7	3.1330	2.0755	1.0899	2.1686	2.7693	1.7556		3.0580	2.5061	3.7694	3.1269	2.5839
H8	3.4988	2.7179	2.1497	1.0895	2.1569	2.5061	3.0580		1.7492	2.4945	2.5154	3.0687
H9	3.4988	2.7179	2.1497	1.0895	2.1569	3.0580	2.5061	1.7492		2.4945	3.0687	2.5154
H10	5.6175	4.6396	3.4729	2.1624	1.0891	3.7694	3.7694	2.4945	2.4945		1.7624	1.7624
H11	5.2325	4.1427	2.7838	2.1692	1.0913	2.5839	3.1269	2.5154	3.0687	1.7624		1.7665
H12	5.2325	4.1427	2.7838	2.1692	1.0913	3.1269	2.5839	3.0687	2.5154	1.7624	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	176.242	C2	C3	C4	112.389
C2	C3	H6	108.002	C2	C3	H7	108.002
C3	C4	C5	111.411	C3	C4	H8	109.022
C3	C4	H9	109.022	C4	C3	H6	110.485
C4	C3	H7	110.485	C4	C5	H10	110.705
C4	C5	H11	111.107	C4	C5	H12	111.107
C5	C4	H8	110.239	C5	C4	H9	110.239
H6	C3	H7	107.296	H8	C4	H9	106.784
H10	C5	H11	107.863	H10	C5	H12	107.863
H11	C5	H12	108.059

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: wB97X-D/aug-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	-0.640
2	C	0.150
3	C	-0.031
4	C	-0.245
5	C	-0.936
6	H	0.247
7	H	0.247
8	H	0.221
9	H	0.221
10	H	0.233
11	H	0.266
12	H	0.266

	x	y	z	Total
	4.298	0.056	0.000	4.298
CHELPG
AIM
ESP

	x	y	z
x	10.289	-0.327	0.000
y	-0.327	7.072	0.000
z	0.000	0.000	6.599

<r²>	158.323
(<r²>)^1/2	12.583

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)