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	hartrees
Energy at 0K	-156.062110
Energy at 298.15K	-156.070316
HF Energy	-156.062110
Nuclear repulsion energy	117.011433

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	3425	3084	41.43	60.23	0.62	0.76
2	A	3337	3004	16.05	142.18	0.19	0.32
3	A	3319	2989	38.50	25.56	0.31	0.48
4	A	3284	2957	76.52	31.87	0.75	0.86
5	A	3275	2949	80.87	59.88	0.58	0.74
6	A	3250	2927	5.14	100.80	0.71	0.83
7	A	3201	2882	35.92	229.64	0.06	0.11
8	A	3190	2872	68.79	42.44	0.11	0.20
9	A	1837	1654	16.56	44.54	0.14	0.25
10	A	1654	1489	10.85	1.75	0.75	0.86
11	A	1646	1482	7.16	16.02	0.75	0.86
12	A	1642	1479	5.43	21.88	0.74	0.85
13	A	1597	1438	4.70	11.81	0.46	0.63
14	A	1563	1408	5.08	3.24	0.09	0.17
15	A	1486	1338	2.01	1.71	0.72	0.84
16	A	1443	1299	0.22	24.71	0.46	0.63
17	A	1409	1268	0.11	24.74	0.69	0.82
18	A	1320	1189	0.18	3.25	0.65	0.78
19	A	1213	1092	5.50	9.47	0.37	0.54
20	A	1143	1029	1.58	3.63	0.62	0.77
21	A	1110	1000	0.89	11.58	0.59	0.74
22	A	1102	992	98.49	5.62	0.75	0.86
23	A	1087	978	5.30	3.84	0.58	0.73
24	A	923	831	0.99	14.11	0.22	0.36
25	A	875	788	3.90	0.87	0.45	0.62
26	A	712	642	15.88	7.20	0.49	0.66
27	A	465	418	0.82	4.66	0.40	0.57
28	A	343	309	0.87	2.32	0.71	0.83
29	A	242	218	0.06	0.36	0.69	0.82
30	A	110	99	0.11	7.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.736	-0.252	-0.284
C2	0.541	0.533	0.294
C3	-0.722	-0.295	0.334
C4	-1.871	0.013	-0.272
H5	-0.662	-1.210	0.901
H6	1.540	-0.555	-1.307
H7	2.636	0.353	-0.276
H8	1.931	-1.148	0.298
H9	0.787	0.855	1.302
H10	0.374	1.430	-0.292
H11	-1.983	0.912	-0.852
H12	-2.732	-0.626	-0.204

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5418	2.5350	3.6163	2.8410	1.0842	1.0848	1.0855	2.1549	2.1643	3.9385	4.4838
C2	1.5418		1.5109	2.5312	2.2029	2.1775	2.1780	2.1806	1.0869	1.0843	2.7985	3.5074
C3	2.5350	1.5109		1.3341	1.0786	2.8062	3.4740	2.7875	2.1300	2.1370	2.1100	2.1061
C4	3.6163	2.5312	1.3341		2.0816	3.6090	4.5193	4.0158	3.2011	2.6543	1.0756	1.0743
H5	2.8410	2.2029	1.0786	2.0816		3.1859	3.8346	2.6632	2.5536	3.0763	3.0533	2.4181
H6	1.0842	2.1775	2.8062	3.6090	3.1859		1.7576	1.7545	3.0597	2.5159	3.8435	4.4120
H7	1.0848	2.1780	3.4740	4.5193	3.8346	1.7576		1.7544	2.4822	2.5050	4.6885	5.4565
H8	1.0855	2.1806	2.7875	4.0158	2.6632	1.7545	1.7544		2.5154	3.0684	4.5705	4.7189
H9	2.1549	1.0869	2.1300	3.2011	2.5536	3.0597	2.4822	2.5154		1.7442	3.5100	4.1036
H10	2.1643	1.0843	2.1370	2.6543	3.0763	2.5159	2.5050	3.0684	1.7442		2.4780	3.7253
H11	3.9385	2.7985	2.1100	1.0756	3.0533	3.8435	4.6885	4.5705	3.5100	2.4780		1.8285
H12	4.4838	3.5074	2.1061	1.0743	2.4181	4.4120	5.4565	4.7189	4.1036	3.7253	1.8285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.275	C1	C2	H9	108.889
C1	C2	H10	109.781	C2	C1	H6	110.832
C2	C1	H7	110.833	C2	C1	H8	110.997
C2	C3	C4	125.556	C2	C3	H5	115.561
C3	C2	H9	109.067	C3	C2	H10	109.772
C3	C4	H11	121.872	C3	C4	H12	121.596
C4	C3	H5	118.882	H6	C1	H7	108.258
H6	C1	H8	107.924	H7	C1	H8	107.874
H9	C2	H10	106.902	H11	C4	H12	116.532

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: HF/SDD

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	-0.549
2	C	-0.349
3	C	-0.011
4	C	-0.517
5	H	0.180
6	H	0.184
7	H	0.182
8	H	0.170
9	H	0.170
10	H	0.169
11	H	0.183
12	H	0.188

	x	y	z	Total
	0.446	0.030	0.094	0.457
CHELPG
AIM
ESP

	x	y	z
x	8.081	-0.245	1.155
y	-0.245	5.177	-0.559
z	1.155	-0.559	5.008

<r²>	103.699
(<r²>)^1/2	10.183

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)