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	hartrees
Energy at 0K	-156.046543
Energy at 298.15K	-156.054790
HF Energy	-156.046543
Nuclear repulsion energy	117.455323

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	3402	3071	30.49	72.45	0.62	0.77
2	A	3322	3000	5.74	140.05	0.14	0.25
3	A	3303	2982	35.91	30.88	0.67	0.80
4	A	3263	2946	52.42	55.72	0.73	0.84
5	A	3254	2938	55.23	64.29	0.61	0.76
6	A	3217	2904	9.15	105.68	0.71	0.83
7	A	3186	2877	35.47	151.45	0.01	0.03
8	A	3172	2864	42.89	87.37	0.29	0.45
9	A	1868	1686	9.96	28.56	0.17	0.29
10	A	1663	1502	7.10	5.58	0.70	0.82
11	A	1656	1495	6.53	24.69	0.75	0.85
12	A	1648	1488	3.95	29.04	0.75	0.86
13	A	1612	1455	2.04	13.23	0.47	0.64
14	A	1575	1422	3.25	2.58	0.54	0.70
15	A	1499	1353	3.04	2.24	0.74	0.85
16	A	1462	1320	0.44	23.83	0.40	0.57
17	A	1423	1285	0.01	22.82	0.70	0.82
18	A	1330	1200	0.12	2.08	0.70	0.82
19	A	1224	1105	4.41	5.63	0.34	0.51
20	A	1155	1043	2.33	3.11	0.67	0.80
21	A	1112	1004	3.64	5.10	0.60	0.75
22	A	1109	1002	80.82	0.89	0.68	0.81
23	A	1093	987	1.61	7.32	0.59	0.75
24	A	927	837	1.27	10.97	0.22	0.36
25	A	885	799	3.14	1.00	0.59	0.74
26	A	720	650	11.72	11.12	0.59	0.74
27	A	473	427	0.79	4.00	0.35	0.52
28	A	350	316	0.60	4.57	0.73	0.84
29	A	243	220	0.03	0.43	0.71	0.83
30	A	110	99	0.05	7.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.725	-0.253	-0.287
C2	0.539	0.528	0.298
C3	-0.723	-0.291	0.340
C4	-1.854	0.012	-0.277
H5	-0.670	-1.196	0.924
H6	1.523	-0.549	-1.310
H7	2.626	0.350	-0.281
H8	1.922	-1.152	0.287
H9	0.791	0.849	1.306
H10	0.371	1.429	-0.283
H11	-1.956	0.903	-0.871
H12	-2.722	-0.617	-0.212

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5357	2.5273	3.5886	2.8445	1.0839	1.0842	1.0851	2.1503	2.1589	3.9014	4.4616
C2	1.5357		1.5046	2.5142	2.1965	2.1717	2.1737	2.1761	1.0877	1.0853	2.7799	3.4925
C3	2.5273	1.5046		1.3235	1.0785	2.7999	3.4662	2.7823	2.1273	2.1315	2.1001	2.0986
C4	3.5886	2.5142	1.3235		2.0747	3.5765	4.4930	3.9915	3.1943	2.6379	1.0751	1.0735
H5	2.8445	2.1965	1.0785	2.0747		3.1971	3.8347	2.6694	2.5427	3.0712	3.0462	2.4152
H6	1.0839	2.1717	2.7999	3.5765	3.1971		1.7561	1.7531	3.0555	2.5094	3.7956	4.3854
H7	1.0842	2.1737	3.4662	4.4930	3.8347	1.7561		1.7529	2.4767	2.5004	4.6529	5.4348
H8	1.0851	2.1761	2.7823	3.9915	2.6694	1.7531	1.7529		2.5143	3.0646	4.5386	4.7007
H9	2.1503	1.0877	2.1273	3.1943	2.5427	3.0555	2.4767	2.5143		1.7426	3.5052	4.0977
H10	2.1589	1.0853	2.1315	2.6379	3.0712	2.5094	2.5004	3.0646	1.7426		2.4569	3.7087
H11	3.9014	2.7799	2.1001	1.0751	3.0462	3.7956	4.6529	4.5386	3.5052	2.4569		1.8248
H12	4.4616	3.4925	2.0986	1.0735	2.4152	4.3854	5.4348	4.7007	4.0977	3.7087	1.8248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.458	C1	C2	H9	108.903
C1	C2	H10	109.720	C2	C1	H6	110.814
C2	C1	H7	110.955	C2	C1	H8	111.097
C2	C3	C4	125.373	C2	C3	H5	115.507
C3	C2	H9	109.235	C3	C2	H10	109.717
C3	C4	H11	121.869	C3	C4	H12	121.859
C4	C3	H5	119.119	H6	C1	H7	108.180
H6	C1	H8	107.854	H7	C1	H8	107.808
H9	C2	H10	106.632	H11	C4	H12	116.272

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

using model chemistry: HF/6-31G

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	-0.448
2	C	-0.354
3	C	-0.105
4	C	-0.367
5	H	0.167
6	H	0.159
7	H	0.154
8	H	0.150
9	H	0.165
10	H	0.163
11	H	0.156
12	H	0.159

	x	y	z	Total
	0.327	0.014	0.096	0.341
CHELPG
AIM
ESP

	x	y	z
x	7.999	-0.082	1.162
y	-0.082	5.245	-0.729
z	1.162	-0.729	4.929

<r²>	102.751
(<r²>)^1/2	10.137

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

using model chemistry: HF/6-31G

States and conformations

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