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	hartrees
Energy at 0K	-171.991695
Energy at 298.15K
HF Energy	-171.991695
Nuclear repulsion energy	103.001769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3175	3037	15.41	80.97	0.70	0.83
2	A'	3090	2956	11.77	36.62	0.22	0.37
3	A'	3088	2954	12.88	227.45	0.01	0.02
4	A'	2391	2287	12.85	84.71	0.20	0.34
5	A'	1509	1444	7.30	6.15	0.73	0.84
6	A'	1475	1411	6.45	11.86	0.74	0.85
7	A'	1421	1360	2.37	2.18	0.36	0.53
8	A'	1350	1291	3.15	3.75	0.62	0.77
9	A'	1098	1050	4.46	4.69	0.14	0.24
10	A'	1037	992	0.71	5.10	0.49	0.66
11	A'	855	818	0.07	5.01	0.13	0.23
12	A'	549	525	1.11	2.35	0.33	0.50
13	A'	211	202	4.00	3.37	0.74	0.85
14	A"	3181	3043	13.89	29.66	0.75	0.86
15	A"	3134	2998	0.54	92.99	0.75	0.86
16	A"	1503	1438	9.54	11.17	0.75	0.86
17	A"	1287	1231	0.01	5.17	0.75	0.86
18	A"	1111	1063	0.49	0.07	0.75	0.86
19	A"	789	755	3.86	0.41	0.75	0.86
20	A"	395	378	0.13	3.28	0.75	0.86
21	A"	225	215	0.87	0.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.568	0.000
C2	0.000	0.810	0.000
C3	-0.766	-0.433	0.000
N4	-1.362	-1.426	0.000
H5	2.036	1.524	0.000
H6	1.815	0.007	0.883
H7	1.815	0.007	-0.883
H8	-0.299	1.388	0.878
H9	-0.299	1.388	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5290	2.4860	3.4962	1.0907	1.0901	1.0901	2.1715	2.1715
C2	1.5290		1.4597	2.6176	2.1575	2.1725	2.1725	1.0930	1.0930
C3	2.4860	1.4597		1.1580	3.4173	2.7633	2.7633	2.0746	2.0746
N4	3.4962	2.6176	1.1580		4.4995	3.5958	3.5958	3.1329	3.1329
H5	1.0907	2.1575	3.4173	4.4995		1.7688	1.7688	2.4986	2.4986
H6	1.0901	2.1725	2.7633	3.5958	1.7688		1.7667	2.5254	3.0790
H7	1.0901	2.1725	2.7633	3.5958	1.7688	1.7667		3.0790	2.5254
H8	2.1715	1.0930	2.0746	3.1329	2.4986	2.5254	3.0790		1.7560
H9	2.1715	1.0930	2.0746	3.1329	2.4986	3.0790	2.5254	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.550	C1	C2	H8	110.729
C1	C2	H9	110.729	C2	C1	H5	109.758
C2	C1	H6	110.981	C2	C1	H7	110.981
C2	C3	N4	179.368	C3	C2	H8	107.856
C3	C2	H9	107.856	H5	C1	H6	108.395
H5	C1	H7	108.395	H6	C1	H7	108.249
H8	C2	H9	106.894

All results from a given calculation for C₂H₅CN (ethyl cyanide)

using model chemistry: B1B95/6-31+G**

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	C	-0.498
2	C	-0.226
3	C	0.258
4	N	-0.475
5	H	0.172
6	H	0.180
7	H	0.180
8	H	0.204
9	H	0.204

	x	y	z	Total
	2.351	3.430	0.000	4.158
CHELPG
AIM
ESP

	x	y	z
x	5.911	1.296	0.000
y	1.296	6.463	0.000
z	0.000	0.000	4.491

<r²>	88.080
(<r²>)^1/2	9.385

All results from a given calculation for C2H5CN (ethyl cyanide)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₂H₅CN (ethyl cyanide)